FAIRMol

OHD_TC1_160

Pose ID 2785 Compound 1422 Pose 75

DB fairmolDocking 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 OHD_TC1_160
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
22.4 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.88, Jaccard 0.71, H-bond role recall 0.33
Burial
85%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.784 kcal/mol/HA) ✓ Good fit quality (FQ -7.91) ✓ Good H-bonds (4 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ High strain energy (22.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)
Score
-27.448
kcal/mol
LE
-0.784
kcal/mol/HA
Fit Quality
-7.91
FQ (Leeson)
HAC
35
heavy atoms
MW
470
Da
LogP
2.64
cLogP
Strain ΔE
22.4 kcal/mol
SASA buried
85%
Lipo contact
80% BSA apolar/total
SASA unbound
677 Ų
Apolar buried
457 Ų

Interaction summary

HB 4 HY 24 PI 4 CLASH 2

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 rank2.807Score-27.448
Inter norm-0.825Intra norm0.041
Top1000noExcludedno
Contacts19H-bonds4
Artifact reasongeometry warning; 15 clashes; 1 protein clash; 1 cofactor-context clash; moderate strain Δ 22.4
Residues
ARG17 ASP181 GLY225 HIS241 LEU188 LEU226 LEU229 MET183 MET233 NDP302 PHE113 PRO115 SER227 TYR114 TYR191 TYR194 VAL228 VAL230 ARG287

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 overlap15Native recall0.88
Jaccard0.71RMSD-
HB strict2Strict recall0.29
HB same residue+role2HB role recall0.33
HB same residue2HB residue recall0.40

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
62 2.7451442422468997 -0.96751 -35.0247 6 23 0 0.00 0.00 - no Open
75 2.8068931178097154 -0.824792 -27.4485 4 19 15 0.88 0.33 - no Current
97 3.6773496987792074 -0.874464 -30.1027 4 17 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 -27.448kcal/mol
Ligand efficiency (LE) -0.7842kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.910
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 35HA

Physicochemical properties
Molecular weight 470.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.64
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.41kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 98.61kcal/mol
Minimised FF energy 76.20kcal/mol

SASA & burial

✓ computed
SASA (unbound) 677.4Ų
Total solvent-accessible surface area of free ligand
BSA total 573.4Ų
Buried surface area upon binding
BSA apolar 457.1Ų
Hydrophobic contacts buried
BSA polar 116.3Ų
Polar contacts buried
Fraction buried 84.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1688.7Ų
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 1042.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)