FAIRMol

OHD_TB2023_22

Pose ID 2076 Compound 1733 Pose 43

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
T04
L. major PTR1 L. major
Ligand OHD_TB2023_22
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 and worth follow-up
Binding strong Geometry medium Native mixed SASA done
Strain ΔE
17.5 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.53, Jaccard 0.53, H-bond role recall 0.20
Burial
89%
Hydrophobic fit
77%
Reason: no major geometry red flags detected
2 protein-contact clashes 3 intramolecular clashes 45% of hydrophobic surface appears solvent-exposed (5/11 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.173 kcal/mol/HA) ✓ Good fit quality (FQ -9.61) ✓ Deep burial (89% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ Moderate strain (17.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-22.285
kcal/mol
LE
-1.173
kcal/mol/HA
Fit Quality
-9.61
FQ (Leeson)
HAC
19
heavy atoms
MW
285
Da
LogP
0.31
cLogP
Final rank
0.8802
rank score
Inter norm
-1.279
normalised
Contacts
10
H-bonds 2
Strain ΔE
17.5 kcal/mol
SASA buried
89%
Lipo contact
77% BSA apolar/total
SASA unbound
456 Ų
Apolar buried
312 Ų

Interaction summary

HBD 1 HY 4 PI 2 CLASH 3

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 1.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: permissive.
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 overlap10Native recall0.53
Jaccard0.53RMSD-
HB strict1Strict recall0.17
HB same residue+role1HB role recall0.20
HB same residue2HB residue recall0.40

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
43 0.880206579607802 -1.27851 -22.2852 2 10 10 0.53 0.20 - no Current

Molecular metrics

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

Scoring & efficiency
Docking score -22.285kcal/mol
Ligand efficiency (LE) -1.1729kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.614
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 284.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.31
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 17.54kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 20.42kcal/mol
Minimised FF energy 2.89kcal/mol

SASA & burial

✓ computed
SASA (unbound) 455.6Ų
Total solvent-accessible surface area of free ligand
BSA total 404.4Ų
Buried surface area upon binding
BSA apolar 311.5Ų
Hydrophobic contacts buried
BSA polar 92.8Ų
Polar contacts buried
Fraction buried 88.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1515.4Ų
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 1016.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)