FAIRMol

Z44847963

Pose ID 3122 Compound 386 Pose 412

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
T05
L. major PTR1 L. major
Ligand Z44847963
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Weak SASA cached
Weak or marginal quality
Binding strong Geometry high Native strong SASA done
Strain ΔE
21.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.59, Jaccard 0.56, H-bond role recall 0.50
Burial
63%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.715 kcal/mol/HA) ✓ Good fit quality (FQ -6.97) ✓ Strong H-bond network (7 bonds) ✓ Good burial (63% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ High strain energy (21.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-22.169
kcal/mol
LE
-0.715
kcal/mol/HA
Fit Quality
-6.97
FQ (Leeson)
HAC
31
heavy atoms
MW
430
Da
LogP
4.70
cLogP
Strain ΔE
21.0 kcal/mol
SASA buried
63%
Lipo contact
69% BSA apolar/total
SASA unbound
727 Ų
Apolar buried
315 Ų

Interaction summary

HB 7 HY 24 PI 2 CLASH 1
Final rank2.596Score-22.169
Inter norm-0.931Intra norm0.215
Top1000noExcludedno
Contacts11H-bonds7
Artifact reasongeometry warning; 14 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 21.0
Residues
ARG17 LEU226 LEU229 NDP302 PHE113 PRO115 SER227 TYR114 TYR191 TYR194 VAL230

Protein summary

274 residues
Protein targetT05Atoms4108
Residues274Chains2
Residue summaryLEU:494; ALA:421; ARG:384; VAL:368; THR:295; TYR:231; SER:198; PRO:196; ILE:190; LYS:176; ASN:154; GLU:150; GLY:126; PHE:120; HIS:119; ASP:108

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:NDP302

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
NameligandContacts17
PoseOpen native poseHB0
IFP residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap10Native recall0.59
Jaccard0.56RMSD-
HB strict3Strict recall0.43
HB same residue+role3HB role recall0.50
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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
430 1.123128311050852 -1.09943 -35.0127 9 16 0 0.00 0.00 - no Open
426 1.276767181328564 -1.03765 -27.4665 7 11 0 0.00 0.00 - no Open
461 1.476372703816213 -0.919152 -22.5547 4 18 0 0.00 0.00 - no Open
505 2.272725915955015 -0.896059 -31.1212 6 18 0 0.00 0.00 - no Open
412 2.595705842520432 -0.930582 -22.1691 7 11 10 0.59 0.50 - no Current
480 2.7191745516353594 -0.998852 -30.5149 7 16 0 0.00 0.00 - no Open
432 2.7494314954702257 -0.737507 -24.9974 1 17 0 0.00 0.00 - no Open
479 2.7843928705051484 -0.713014 -21.158 3 13 0 0.00 0.00 - no Open
500 2.791217765151704 -0.947142 -35.2818 6 18 0 0.00 0.00 - no Open
519 2.8617363901087467 -0.750125 -25.1003 6 14 0 0.00 0.00 - no Open
468 2.90635541192479 -0.798773 -25.6886 8 15 0 0.00 0.00 - no Open
441 2.9238440516247857 -0.997616 -30.3793 6 15 0 0.00 0.00 - no Open
468 3.20302513162988 -0.824135 -23.5686 7 9 0 0.00 0.00 - no Open
457 3.6279625865993608 -1.05901 -33.3892 7 17 0 0.00 0.00 - no Open
498 4.00190802340201 -0.862379 -25.6577 7 17 0 0.00 0.00 - no Open
458 5.080933656035169 -0.767574 -22.0757 6 18 0 0.00 0.00 - no Open
458 5.444083752190545 -1.06966 -30.8753 11 29 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 -22.169kcal/mol
Ligand efficiency (LE) -0.7151kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.967
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 429.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.70
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.99kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 133.96kcal/mol
Minimised FF energy 112.98kcal/mol

SASA & burial

✓ computed
SASA (unbound) 726.5Ų
Total solvent-accessible surface area of free ligand
BSA total 459.2Ų
Buried surface area upon binding
BSA apolar 314.9Ų
Hydrophobic contacts buried
BSA polar 144.3Ų
Polar contacts buried
Fraction buried 63.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1664.3Ų
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 2179.4Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1092.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)