FAIRMol

OHD_TB2022_20

Pose ID 4122 Compound 636 Pose 59

DB SELECTIONDocking pose analysis is being read from this database.
Compound detail Protein structures Back to compounds
Molecular metrics status: done
RDKit SASA-based burial metrics are cached.
SASA cached
T07
T. brucei PTR1 T. brucei
Ligand OHD_TB2022_20
PDB6RX6↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
14.8 kcal/mol
Protein clashes
0
Internal clashes
16
Native overlap
contact recall 0.84, Jaccard 0.76, H-bond role recall 0.80
Burial
86%
Hydrophobic fit
85%
Reason: 16 internal clashes
16 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.373 kcal/mol/HA) ✓ Good fit quality (FQ -13.24) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Moderate strain (14.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-41.182
kcal/mol
LE
-1.373
kcal/mol/HA
Fit Quality
-13.24
FQ (Leeson)
HAC
30
heavy atoms
MW
400
Da
LogP
2.26
cLogP
Strain ΔE
14.8 kcal/mol
SASA buried
86%
Lipo contact
85% BSA apolar/total
SASA unbound
660 Ų
Apolar buried
483 Ų

Interaction summary

HB 8 HY 24 PI 4 CLASH 0
Final rank1.808Score-41.182
Inter norm-1.337Intra norm-0.035
Top1000noExcludedno
Contacts18H-bonds8
Artifact reasongeometry warning; 16 clashes; 1 protein clash; 1 severe cofactor-context clash
Residues
ALA96 ARG14 ASP161 CYS168 GLY205 LEU208 LEU209 MET169 MET213 NAP301 PHE171 PHE97 PRO210 SER207 SER95 TRP221 TYR174 VAL206

Protein summary

275 residues
Protein targetT07Atoms3932
Residues275Chains3
Residue summaryLEU: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: strict.
NameTbPTR1_cW_6RX6_ReadyContacts19
PoseOpen native poseHB0
IFP residues
ARG14 ASP161 CYS168 GLY205 LEU208 LEU209 LYS178 MET213 NAP301 PHE171 PHE97 PRO210 PRO99 SER207 SER95 TRP221 TYR174 TYR98 VAL206
Current overlap16Native recall0.84
Jaccard0.76RMSD-
HB strict5Strict recall0.83
HB same residue+role4HB role recall0.80
HB same residue4HB residue recall0.80

HB · H-bonds
Mode: strict. 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
No clash · clashes detected for this pose.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
59 1.8077656603314811 -1.33737 -41.1817 8 18 16 0.84 0.80 - no Current
21 1.8167442151259838 -1.3248 -40.6867 9 18 16 0.84 0.80 - no Open
69 2.0383590711769224 -1.31566 -36.354 9 18 16 0.84 0.80 - no Open
18 2.07494107366931 -1.35194 -41.1881 8 18 16 0.84 0.80 - no Open
51 2.4756796252970026 -0.987142 -25.1715 6 16 0 0.00 0.00 - no Open
17 2.659480533179131 -0.988025 -29.206 7 15 0 0.00 0.00 - no Open
72 2.6888440031633536 -0.750575 -21.7979 3 14 0 0.00 0.00 - no Open
17 3.58601093162473 -0.977028 -29.0743 11 20 0 0.00 0.00 - no Open
44 3.8186271411229127 -0.825732 -21.4312 7 17 0 0.00 0.00 - no Open
69 3.822991328266453 -0.994304 -25.3242 10 18 0 0.00 0.00 - no Open
15 3.9945811977562276 -1.07747 -28.4735 11 20 0 0.00 0.00 - no Open
6 4.1125363457515824 -0.789709 -22.5077 7 16 0 0.00 0.00 - no Open
59 4.174917693331722 -0.958177 -28.341 9 18 0 0.00 0.00 - no Open
51 4.210198956266459 -1.07569 -27.4595 10 20 0 0.00 0.00 - no Open
18 4.247291649628563 -0.861737 -21.7221 4 20 0 0.00 0.00 - no Open
77 4.253748462384305 -0.861034 -20.9423 10 20 0 0.00 0.00 - no Open
15 4.305552679508108 -0.796609 -24.1605 4 14 0 0.00 0.00 - no Open
14 4.938291489005273 -0.642126 -17.5617 5 14 0 0.00 0.00 - no Open
67 5.1022653534044835 -0.644701 -19.1146 6 14 0 0.00 0.00 - no Open

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -41.182kcal/mol
Ligand efficiency (LE) -1.3727kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -13.242
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 400.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.26
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 14.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 62.40kcal/mol
Minimised FF energy 47.61kcal/mol

SASA & burial

✓ computed
SASA (unbound) 659.5Ų
Total solvent-accessible surface area of free ligand
BSA total 567.1Ų
Buried surface area upon binding
BSA apolar 483.2Ų
Hydrophobic contacts buried
BSA polar 83.9Ų
Polar contacts buried
Fraction buried 86.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1683.9Ų
SASA_nonpolar(complex) − SASA_nonpolar(receptor) − SASA_nonpolar(ligand free). Negative = non-polar surface buried upon binding. Requires full polarity-decomposed SASA computation.
Receptor non-polar SASA 2051.9Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 920.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)