FAIRMol

OHD_MAC_43

Pose ID 2397 Compound 290 Pose 364

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_MAC_43
PDB7PXX↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
43.8 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.63, Jaccard 0.60, H-bond role recall 0.40
Burial
76%
Hydrophobic fit
74%
Reason: strain 43.8 kcal/mol
strain ΔE 43.8 kcal/mol 2 protein-contact clashes 3 intramolecular clashes 35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.551 kcal/mol/HA) ✓ Good fit quality (FQ -5.37) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (76% SASA buried) ✓ Lipophilic contacts well-matched (74%) ✗ Extreme strain energy (43.8 kcal/mol) ✗ Geometry warnings ✗ Minor protein-contact clashes (4) ✗ Many internal clashes (16)
Score
-17.086
kcal/mol
LE
-0.551
kcal/mol/HA
Fit Quality
-5.37
FQ (Leeson)
HAC
31
heavy atoms
MW
419
Da
LogP
2.73
cLogP
Strain ΔE
43.8 kcal/mol
SASA buried
76%
Lipo contact
74% BSA apolar/total
SASA unbound
676 Ų
Apolar buried
379 Ų

Interaction summary

HB 7 HY 19 PI 4 CLASH 3 ⚠ Exposure 35%

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
⚠️Partial hydrophobic solvent exposure
35% of hydrophobic surface appears solvent-exposed (7/20 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 20 Buried (contacted) 13 Exposed 7 LogP 2.73 H-bonds 7
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
Final rank1.724Score-17.086
Inter norm-0.779Intra norm0.228
Top1000noExcludedno
Contacts13H-bonds7
Artifact reasongeometry warning; 16 clashes; 4 protein contact clashes; 2 severe cofactor-context clashes; high strain Δ 43.8
Residues
ARG17 HIS241 LEU188 LEU226 LEU229 LYS198 NDP302 PHE113 SER111 TYR191 TYR194 VAL237 ARG287

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
Jaccard0.60RMSD-
HB strict3Strict recall0.50
HB same residue+role2HB role recall0.40
HB same residue3HB residue recall0.60

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
327 1.0964829522574546 -1.03991 -21.1418 12 16 0 0.00 0.00 - no Open
364 1.7239846691089398 -0.778679 -17.0858 7 13 12 0.63 0.40 - no Current
442 1.8577202495374694 -0.913582 -24.9212 9 17 0 0.00 0.00 - no Open
352 2.0154827967061797 -1.11088 -32.2157 10 15 0 0.00 0.00 - no Open
397 2.882657732714977 -0.935709 -15.3974 6 16 0 0.00 0.00 - no Open
309 3.284185401307328 -0.904868 -24.0068 8 16 13 0.68 0.40 - no Open
373 3.8307218879275062 -0.609572 -12.9904 4 14 0 0.00 0.00 - no Open
445 4.192667213415826 -0.773887 -19.8971 6 14 0 0.00 0.00 - no Open
375 4.68242207807719 -0.75164 -13.7395 7 15 0 0.00 0.00 - no Open
355 4.842669355222647 -0.826399 -16.7147 9 16 0 0.00 0.00 - no Open
334 5.464562560325958 -1.04935 -31.2848 16 24 0 0.00 0.00 - no Open
409 5.568836563759863 -0.859961 -19.7397 9 21 0 0.00 0.00 - no Open
311 5.575954316282713 -0.847031 -14.0743 14 14 0 0.00 0.00 - no Open
370 5.799984693332239 -0.849161 -18.22 6 18 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 -17.086kcal/mol
Ligand efficiency (LE) -0.5512kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.370
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 419.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.73
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 43.76kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 112.11kcal/mol
Minimised FF energy 68.35kcal/mol

SASA & burial

✓ computed
SASA (unbound) 675.7Ų
Total solvent-accessible surface area of free ligand
BSA total 514.0Ų
Buried surface area upon binding
BSA apolar 379.3Ų
Hydrophobic contacts buried
BSA polar 134.7Ų
Polar contacts buried
Fraction buried 76.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1659.3Ų
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 1028.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)