FAIRMol

OHD_TB2020_32

Pose ID 2063 Compound 1604 Pose 30

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_TB2020_32
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 medium Native strong SASA done
Strain ΔE
30.2 kcal/mol
Protein clashes
0
Internal clashes
3
Native overlap
contact recall 0.63, Jaccard 0.63, H-bond role recall 0.20
Burial
80%
Hydrophobic fit
90%
Reason: no major geometry red flags detected
3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.982 kcal/mol/HA) ✓ Good fit quality (FQ -9.38) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (90%) ✗ Very high strain energy (30.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-28.487
kcal/mol
LE
-0.982
kcal/mol/HA
Fit Quality
-9.38
FQ (Leeson)
HAC
29
heavy atoms
MW
434
Da
LogP
4.59
cLogP
Strain ΔE
30.2 kcal/mol
SASA buried
80%
Lipo contact
90% BSA apolar/total
SASA unbound
655 Ų
Apolar buried
474 Ų

Interaction summary

HB 1 HY 21 PI 4 CLASH 3

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
Final rank0.062Score-28.487
Inter norm-1.006Intra norm0.024
Top1000noExcludedno
Contacts12H-bonds1
Artifact reasongeometry warning; 9 clashes; 4 cofactor-context clashes; high strain Δ 30.2
Residues
ARG17 HIS241 LEU188 LEU226 LEU229 MET233 NDP302 PHE113 SER111 TYR191 TYR194 VAL230

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

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
30 0.061844617147083565 -1.00649 -28.4867 1 12 12 0.63 0.20 - no Current
53 0.3426622328668827 -1.16149 -31.6116 3 18 0 0.00 0.00 - no Open
34 1.4290823205317824 -1.0748 -28.4422 7 20 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 -28.487kcal/mol
Ligand efficiency (LE) -0.9823kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.377
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 29HA

Physicochemical properties
Molecular weight 434.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.59
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 30.16kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 36.16kcal/mol
Minimised FF energy 6.00kcal/mol

SASA & burial

✓ computed
SASA (unbound) 655.5Ų
Total solvent-accessible surface area of free ligand
BSA total 525.7Ų
Buried surface area upon binding
BSA apolar 474.2Ų
Hydrophobic contacts buried
BSA polar 51.5Ų
Polar contacts buried
Fraction buried 80.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 90.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1702.1Ų
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 1080.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)