Molecular metrics status: done
Cached molecular metrics are available for this pose.
Metrics cached · SASA missing
3D complex viewer
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak
No SASA yet
Weak or marginal quality
Binding strong
Geometry medium
Native strong
SASA missing
Strain ΔE
30.9 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.58, Jaccard 0.44, H-bond role recall 0.20
Reason: no major geometry red flags detected
5 protein-contact clashes
5 intramolecular clashes
Molecular report
Weak
Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.753 kcal/mol/HA)
✓ Good fit quality (FQ -6.85)
✓ Strong H-bond network (13 bonds)
✗ Very high strain energy (30.9 kcal/mol)
✗ Geometry warnings
✗ Excluded by docking heuristics
ℹ SASA not computed
Score
-18.826
kcal/mol
LE
-0.753
kcal/mol/HA
Fit Quality
-6.85
FQ (Leeson)
HAC
25
heavy atoms
MW
375
Da
LogP
3.59
cLogP
Interaction summary
HB 13
HY 24
PI 6
CLASH 5
Interaction summary
HB 13
HY 24
PI 6
CLASH 5
| Final rank | 63.544 | Score | -18.826 |
|---|---|---|---|
| Inter norm | -0.973 | Intra norm | 0.220 |
| Top1000 | no | Excluded | yes |
| Contacts | 17 | H-bonds | 7 |
| Artifact reason | excluded; hard geometry fail; 1 severe clash; 4 protein clashes | ||
| Residues |
ASN175
ASP161
CYS168
GLY205
LEU209
LEU263
MET163
NAP301
PHE171
PHE97
PRO167
SER207
TRP221
TYR174
VAL164
VAL206
HIS267
| ||
Protein summary
275 residues
| Protein target | T07 | Atoms | 3932 |
|---|---|---|---|
| Residues | 275 | Chains | 3 |
| Residue summary | LEU:437; VAL:433; ALA:361; ARG:288; ILE:266; GLU:210; LYS:198; SER:198; ASN:182; THR:154; GLN:153; PHE:140; PRO:140; TYR:126; GLY:112; HIS:103 | ||
Receptor context
1 kept / 0 excluded
Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.
Kept context 1
Excluded HETATM 0
Kept cofactors / ions
A:NAP301
Native ligand reference
★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
| Name | TbPTR1_cW_6RX6_Ready | Contacts | 19 |
|---|---|---|---|
| Pose | Open native pose | HB | 0 |
| IFP residues |
ARG14
ASP161
CYS168
GLY205
LEU208
LEU209
LYS178
MET213
NAP301
PHE171
PHE97
PRO210
PRO99
SER207
SER95
TRP221
TYR174
TYR98
VAL206
| ||
| Current overlap | 11 | Native recall | 0.58 |
| Jaccard | 0.44 | RMSD | - |
| HB strict | 1 | Strict recall | 0.17 |
| HB same residue+role | 1 | HB role recall | 0.20 |
| HB same residue | 1 | HB residue recall | 0.20 |
HB · H-bonds
Mode: permissive. Count shows atom-level H-bonds; unique residues in summary: 0.
PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.
HY · Hydrophobic contacts
CLASH · Clashes
All stored poses for this docking hit
| Pose | Final rank | Inter norm | Score | HB | CT | CT overlap | CT recall | HB role rec. | RMSD | Excluded | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 1978 | 2.4805724658729336 | -0.512655 | -15.9049 | 3 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1587 | 2.7967693382922656 | -1.0296 | -21.6302 | 11 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1971 | 2.8313019325817095 | -0.702514 | -22.0604 | 5 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 1595 | 3.2100870515345648 | -0.860471 | -21.4369 | 8 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1995 | 3.216618812325024 | -0.653283 | -16.1115 | 4 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1591 | 3.434883092343214 | -0.902897 | -23.1345 | 11 | 13 | 0 | 0.00 | 0.00 | - | no | Open |
| 2001 | 3.491330813137498 | -0.575386 | -16.1529 | 2 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1975 | 3.797721960719596 | -0.703599 | -15.4909 | 6 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1233 | 3.8044267554317184 | -1.23261 | -25.6173 | 10 | 19 | 15 | 0.79 | 0.60 | - | no | Open |
| 1974 | 3.816840916217017 | -0.511529 | -17.4331 | 4 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1976 | 3.9551196335748005 | -0.732273 | -16.2142 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1999 | 3.964281151567423 | -0.622982 | -15.6742 | 3 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1979 | 4.046956339220256 | -0.701574 | -12.2902 | 5 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1585 | 4.116001862401478 | -0.780118 | -18.2514 | 10 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1981 | 4.128470958758548 | -0.470298 | -14.541 | 5 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1952 | 4.198704012931992 | -0.875656 | -24.9054 | 11 | 15 | 0 | 0.00 | 0.00 | - | no | Open |
| 1590 | 4.303640832154882 | -0.633317 | -19.8188 | 9 | 9 | 0 | 0.00 | 0.00 | - | no | Open |
| 1984 | 4.470029917365991 | -0.701494 | -18.4432 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1240 | 4.494009741223126 | -1.1024 | -29.4119 | 1 | 15 | 13 | 0.68 | 0.00 | - | no | Open |
| 1954 | 4.507644836159768 | -0.715389 | -20.0495 | 7 | 10 | 0 | 0.00 | 0.00 | - | no | Open |
| 1610 | 4.538298714840138 | -0.617362 | -17.9526 | 9 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1958 | 4.585204339434226 | -0.772523 | -21.242 | 7 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1990 | 4.635616231749864 | -0.550058 | -16.8069 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1980 | 4.771043761705412 | -0.598582 | -20.5526 | 5 | 11 | 0 | 0.00 | 0.00 | - | no | Open |
| 1586 | 4.865961303826172 | -0.72991 | -20.9935 | 9 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1988 | 5.00303038048839 | -0.583104 | -14.6673 | 5 | 8 | 0 | 0.00 | 0.00 | - | no | Open |
| 1579 | 5.0211772745469645 | -0.849161 | -18.98 | 10 | 14 | 0 | 0.00 | 0.00 | - | no | Open |
| 1977 | 53.48904007792253 | -0.525228 | -16.2918 | 4 | 12 | 0 | 0.00 | 0.00 | - | no | Open |
| 1606 | 3.8472998624901624 | -0.543628 | -18.4467 | 6 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1994 | 4.229735014939898 | -0.488873 | -13.7096 | 5 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1991 | 4.321595038493177 | -0.725922 | -19.215 | 6 | 10 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1987 | 4.3957381193796 | -0.644191 | -18.1159 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1599 | 4.632448645248457 | -0.895759 | -17.0976 | 8 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1996 | 4.758796690131145 | -0.606571 | -12.7147 | 5 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1608 | 4.808168984026337 | -0.788701 | -17.9484 | 12 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1588 | 4.896540108907839 | -0.668925 | -20.0441 | 10 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1594 | 5.238549343427511 | -0.568826 | -19.1123 | 5 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1604 | 5.367166856225999 | -0.708577 | -18.0742 | 11 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1986 | 5.42153299879049 | -0.502673 | -13.2463 | 6 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1972 | 5.473730333607163 | -0.677507 | -15.7708 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1244 | 5.510326829098577 | -0.952604 | -25.1456 | 5 | 14 | 14 | 0.74 | 0.40 | - | yes | Open |
| 1945 | 5.5150400021463595 | -1.03815 | -28.5782 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2002 | 5.631186029030626 | -0.432802 | -15.7441 | 4 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1596 | 5.658074715497224 | -0.700862 | -24.2719 | 11 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1236 | 5.666439842697203 | -1.09461 | -27.4273 | 0 | 15 | 13 | 0.68 | 0.00 | - | yes | Open |
| 1222 | 5.670762768116777 | -1.33542 | -30.4454 | 7 | 16 | 14 | 0.74 | 0.40 | - | yes | Open |
| 1602 | 5.815688481322006 | -0.636895 | -21.5721 | 9 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1957 | 5.878086570306438 | -1.02143 | -29.0455 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1997 | 5.922980728469724 | -0.527814 | -10.9944 | 2 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1949 | 5.932759001703999 | -1.02559 | -29.6738 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1248 | 5.992623934297431 | -0.879461 | -22.1821 | 5 | 13 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1252 | 6.026311390530814 | -1.02488 | -25.1734 | 4 | 12 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1953 | 6.035045705410613 | -1.04149 | -28.3862 | 9 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1592 | 6.169010196322031 | -0.73771 | -18.5868 | 10 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1992 | 6.1803170938936365 | -0.599553 | -17.8521 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1600 | 6.181109759486559 | -0.636066 | -14.0958 | 9 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1231 | 6.340197562740304 | -0.968551 | -22.8656 | 5 | 12 | 12 | 0.63 | 0.40 | - | yes | Open |
| 1228 | 6.378990111946518 | -0.932217 | -24.1784 | 7 | 15 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1948 | 6.427124877427374 | -0.881441 | -24.1443 | 12 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1580 | 6.442994817537675 | -0.723989 | -23.8952 | 9 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1598 | 6.58650998352066 | -0.558084 | -18.5451 | 6 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1239 | 6.613783438814744 | -0.839583 | -18.6511 | 3 | 13 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1226 | 6.623573228704694 | -0.965769 | -10.9865 | 8 | 15 | 13 | 0.68 | 0.40 | - | yes | Open |
| 1951 | 6.6652011267071956 | -0.825811 | -22.9393 | 5 | 17 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1607 | 6.665509233521222 | -0.906958 | -19.4702 | 9 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1581 | 6.670536323226994 | -0.709023 | -17.9282 | 9 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1959 | 6.734924388163538 | -0.758243 | -23.469 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1983 | 6.837396770018572 | -0.674902 | -18.1872 | 5 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1947 | 7.05926469451715 | -0.813376 | -20.6658 | 6 | 18 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1221 | 7.21846292803016 | -1.41845 | -29.1095 | 10 | 18 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1944 | 7.2503860688420705 | -0.920922 | -30.6619 | 12 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1250 | 7.301907079267127 | -1.2281 | -28.6608 | 7 | 17 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1230 | 7.354010230816488 | -1.17075 | -27.9274 | 6 | 16 | 14 | 0.74 | 0.40 | - | yes | Open |
| 1242 | 7.431676947379884 | -1.2441 | -30.8821 | 10 | 18 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1246 | 7.682398137892115 | -1.09522 | -25.043 | 8 | 16 | 14 | 0.74 | 0.40 | - | yes | Open |
| 1605 | 7.9222122138236255 | -0.80796 | -19.1616 | 8 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1229 | 8.246196142436473 | -1.29789 | -22.5683 | 11 | 18 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1247 | 8.401440256489142 | -1.13385 | -28.2043 | 8 | 16 | 16 | 0.84 | 0.60 | - | yes | Open |
| 1251 | 8.897008318189638 | -1.33314 | -32.2081 | 10 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1234 | 8.913142001820553 | -1.02525 | -16.9223 | 8 | 16 | 15 | 0.79 | 0.40 | - | yes | Open |
| 1237 | 9.032782627673145 | -1.38098 | -25.0371 | 9 | 18 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1225 | 9.617063550657843 | -1.17189 | -19.2209 | 9 | 19 | 15 | 0.79 | 0.40 | - | yes | Open |
| 1584 | 9.933693342324023 | -0.699376 | -13.8448 | 11 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1241 | 10.890933294154756 | -1.2489 | -21.473 | 12 | 18 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1224 | 11.136578139454137 | -0.886051 | -25.7294 | 3 | 17 | 13 | 0.68 | 0.00 | - | yes | Open |
| 1982 | 53.74632703090199 | -0.636234 | -19.6011 | 7 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1589 | 54.68018424446238 | -0.628636 | -19.7082 | 11 | 7 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1955 | 54.69353424067565 | -0.882113 | -23.8567 | 8 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1597 | 54.83772848843847 | -0.619198 | -18.6698 | 7 | 9 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1593 | 55.09226051573487 | -0.616909 | -15.9708 | 9 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1973 | 55.20201907052055 | -0.637878 | -18.6467 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1985 | 55.36461173753632 | -0.575405 | -14.9766 | 5 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 2000 | 55.6542975295568 | -0.645616 | -20.5281 | 5 | 12 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1956 | 55.67376905958629 | -0.839304 | -26.0822 | 11 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1946 | 55.803172645828944 | -0.874357 | -23.749 | 7 | 14 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1582 | 55.98093464771495 | -0.63209 | -19.7441 | 9 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1989 | 56.383084226952235 | -0.56194 | -17.708 | 5 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1993 | 56.702564406548476 | -0.490755 | -12.0929 | 3 | 8 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1232 | 57.30269838112108 | -0.853269 | -27.0632 | 3 | 17 | 14 | 0.74 | 0.00 | - | yes | Open |
| 1601 | 57.34296075275206 | -0.669828 | -16.1175 | 9 | 6 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1238 | 57.540236438468796 | -1.11322 | -28.7109 | 10 | 17 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1998 | 57.70694833494503 | -0.491699 | -17.4708 | 8 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1603 | 57.84315433390063 | -0.856724 | -18.3001 | 7 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1950 | 58.53733071634317 | -0.718136 | -15.9502 | 7 | 11 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1609 | 58.59470528720712 | -0.785063 | -19.5999 | 10 | 15 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1235 | 58.97758578238859 | -1.26196 | -29.5051 | 11 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1243 | 59.19553179757659 | -1.18426 | -28.3918 | 9 | 15 | 15 | 0.79 | 0.60 | - | yes | Open |
| 1227 | 59.66952178091951 | -1.41218 | -31.5355 | 10 | 16 | 16 | 0.84 | 0.60 | - | yes | Open |
| 1583 | 59.951507471853105 | -0.857581 | -17.4315 | 7 | 16 | 0 | 0.00 | 0.00 | - | yes | Open |
| 1249 | 61.90597534844186 | -0.938565 | -15.8738 | 7 | 18 | 12 | 0.63 | 0.20 | - | yes | Open |
| 1223 | 62.84214572843427 | -1.38019 | -32.8073 | 10 | 14 | 14 | 0.74 | 0.60 | - | yes | Open |
| 1245 | 63.544203037385735 | -0.972786 | -18.8264 | 7 | 17 | 11 | 0.58 | 0.20 | - | yes | Current |
Molecular metrics
RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
Scoring & efficiency
Docking score
-18.826kcal/mol
Ligand efficiency (LE)
-0.7531kcal/mol/HA
Score / heavy atom count
Fit quality (FQ)
-6.846
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count
25HA
Physicochemical properties
Molecular weight
375.5Da
Lipinski: ≤ 500 Da
LogP (cLogP)
3.59
Lipinski: ≤ 5
Rotatable bonds
4
Conformational strain (MMFF94s)
Strain energy (ΔE)
30.86kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy
89.62kcal/mol
Minimised FF energy
58.76kcal/mol
SASA & burial
not yet run
SASA has not been computed yet for this pose. Queue a background recompute to populate SASA burial metrics without blocking the page.