FAIRMol

OHD_MAC_75

Pose ID 7802 Compound 434 Pose 350

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
T12
T. brucei R5P T. brucei
Ligand OHD_MAC_75
PDB6FXS↗

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
24.4 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.94, Jaccard 0.88, H-bond role recall 0.30
Burial
69%
Hydrophobic fit
77%
Reason: no major geometry red flags detected
3 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 ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.806 kcal/mol/HA) ✓ Good fit quality (FQ -7.77) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (69% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ High strain energy (24.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (14)
Score
-24.172
kcal/mol
LE
-0.806
kcal/mol/HA
Fit Quality
-7.77
FQ (Leeson)
HAC
30
heavy atoms
MW
403
Da
LogP
3.03
cLogP
Strain ΔE
24.4 kcal/mol
SASA buried
69%
Lipo contact
77% BSA apolar/total
SASA unbound
696 Ų
Apolar buried
369 Ų

Interaction summary

HB 10 HY 7 PI 4 CLASH 3 ⚠ Exposure 35%
⚠️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 3.03 H-bonds 10
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (1 atom exposed)
Final rank4.065Score-24.172
Inter norm-1.040Intra norm0.234
Top1000noExcludedno
Contacts16H-bonds10
Artifact reasongeometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 24.4
Residues
ARG140 ARG144 ASN106 HIS105 HIS141 MET101 ARG46 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49

Protein summary

302 residues
Protein targetT12Atoms4598
Residues302Chains2
Residue summaryARG:576; ILE:456; VAL:448; GLU:360; ALA:340; LEU:304; TYR:252; HIS:204; PRO:196; THR:196; GLY:182; LYS:176; ASP:168; PHE:160; MET:153; SER:121

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:CSD72

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap15Native recall0.94
Jaccard0.88RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.30
HB same residue5HB residue recall0.50

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
404 1.0600136250211019 -0.906801 -18.7883 7 18 0 0.00 0.00 - no Open
334 1.2963751080636536 -1.02007 -24.053 9 18 0 0.00 0.00 - no Open
323 1.7960372607055601 -1.03868 -28.6013 9 16 0 0.00 0.00 - no Open
484 2.3012480494550256 -0.803675 -22.5539 5 17 0 0.00 0.00 - no Open
455 2.5025784650004894 -0.873051 -23.6453 4 19 0 0.00 0.00 - no Open
392 2.8165570570264418 -0.749474 -16.3353 9 16 0 0.00 0.00 - no Open
373 2.8256805223943924 -1.12038 -30.2922 6 18 0 0.00 0.00 - no Open
355 3.2999927404897584 -1.04489 -25.9132 11 24 0 0.00 0.00 - no Open
422 3.6194495202975876 -0.781705 -20.3167 7 17 0 0.00 0.00 - no Open
327 3.9353990466277415 -0.80723 -14.126 13 18 5 0.31 0.20 - no Open
350 4.065440236227152 -1.03956 -24.1715 10 16 15 0.94 0.30 - no Current
353 4.0851754945093015 -1.11238 -26.8884 10 23 0 0.00 0.00 - no Open
384 5.8125996811504965 -0.892376 -24.7512 6 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 -24.172kcal/mol
Ligand efficiency (LE) -0.8057kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.772
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 403.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.03
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.39kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 89.89kcal/mol
Minimised FF energy 65.50kcal/mol

SASA & burial

✓ computed
SASA (unbound) 696.3Ų
Total solvent-accessible surface area of free ligand
BSA total 480.1Ų
Buried surface area upon binding
BSA apolar 369.0Ų
Hydrophobic contacts buried
BSA polar 111.1Ų
Polar contacts buried
Fraction buried 69.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 76.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2200.3Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 806.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)