FAIRMol

OHD_TC1_72

Pose ID 2080 Compound 14 Pose 47

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
T04
L. major PTR1 L. major
Ligand OHD_TC1_72
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
18.1 kcal/mol
Protein clashes
0
Internal clashes
6
Native overlap
contact recall 0.63, Jaccard 0.63, H-bond role recall 0.20
Burial
77%
Hydrophobic fit
100%
Reason: 6 internal clashes
6 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.023 kcal/mol/HA) ✓ Good fit quality (FQ -8.88) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (100%) ✗ Moderate strain (18.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-22.504
kcal/mol
LE
-1.023
kcal/mol/HA
Fit Quality
-8.88
FQ (Leeson)
HAC
22
heavy atoms
MW
386
Da
LogP
2.40
cLogP
Strain ΔE
18.1 kcal/mol
SASA buried
77%
Lipo contact
100% BSA apolar/total
SASA unbound
584 Ų
Apolar buried
449 Ų

Interaction summary

HB 2 HY 21 PI 3 CLASH 0
Final rank-0.346Score-22.504
Inter norm-1.090Intra norm0.067
Top1000noExcludedno
Contacts12H-bonds2
Artifact reasongeometry warning; 6 clashes; 1 severe cofactor-context clash
Residues
ARG17 GLY225 HIS241 LEU188 LEU226 LEU229 NDP302 PHE113 SER227 TYR191 TYR194 ARG287

Protein summary

308 residues
Protein targetT04Atoms4210
Residues308Chains3
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.
Name7PXXContacts19
PoseOpen native poseHB0
IFP residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 LYS198 MET233 NDP302 PHE113 PRO115 SER111 SER112 SER227 TYR191 TYR194 VAL230 ARG287
Current overlap12Native recall0.63
Jaccard0.63RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.20

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
47 -0.34645720861316504 -1.08994 -22.5043 2 12 12 0.63 0.20 - no Current
76 0.0038865804275509605 -1.09744 -25.4261 0 18 0 0.00 0.00 - no Open
104 0.3222527816093906 -1.20227 -25.3274 3 16 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 -22.504kcal/mol
Ligand efficiency (LE) -1.0229kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.881
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 385.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.40
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 18.11kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 81.02kcal/mol
Minimised FF energy 62.91kcal/mol

SASA & burial

✓ computed
SASA (unbound) 583.7Ų
Total solvent-accessible surface area of free ligand
BSA total 451.3Ų
Buried surface area upon binding
BSA apolar 448.8Ų
Hydrophobic contacts buried
BSA polar 2.5Ų
Polar contacts buried
Fraction buried 77.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 99.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1663.0Ų
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 1097.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)