FAIRMol

OHD_MAC_31

Pose ID 11245 Compound 3564 Pose 402

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
T17
T. brucei TR (Doorstop site) T. brucei Doorstop site
Ligand OHD_MAC_31
PDB5S9T↗

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
26.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.67, Jaccard 0.35, H-bond role recall 0.00
Burial
74%
Hydrophobic fit
86%
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 (-0.588 kcal/mol/HA) ✓ Good fit quality (FQ -5.73) ✓ Good H-bonds (5 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ High strain energy (26.9 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (17)
Score
-18.222
kcal/mol
LE
-0.588
kcal/mol/HA
Fit Quality
-5.73
FQ (Leeson)
HAC
31
heavy atoms
MW
442
Da
LogP
1.04
cLogP
Strain ΔE
26.9 kcal/mol
SASA buried
74%
Lipo contact
86% BSA apolar/total
SASA unbound
704 Ų
Apolar buried
445 Ų

Interaction summary

HB 5 HY 19 PI 3 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 rank4.232Score-18.222
Inter norm-0.725Intra norm0.133
Top1000noExcludedno
Contacts19H-bonds5
Artifact reasongeometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 26.9
Residues
ARG228 ARG331 ARG361 GLY196 GLY197 GLY229 GLY286 GLY376 HIS359 ILE285 LEU227 LEU332 LEU334 PHE198 PHE230 SER364 THR360 TYR221 VAL362

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name5S9TContacts12
PoseOpen native poseHB0
IFP residues
ALA365 ARG228 ARG331 GLY229 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 VAL366
Current overlap8Native recall0.67
Jaccard0.35RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

1033 residues
Protein targetT17Atoms15160
Residues1033Chains2
Residue summaryVAL:1536; LEU:1387; LYS:1386; ILE:1064; GLU:900; THR:868; ARG:816; PHE:800; ALA:780; ASN:700; PRO:686; GLY:672; SER:616; TYR:588; ASP:528; MET:408

Receptor context

2 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 2 Excluded HETATM 0
Kept cofactors / ions
A:FAD501 B:FAD501

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
369 3.7065037929108327 -0.627915 -15.1218 7 11 0 0.00 0.00 - no Open
402 4.23228367677093 -0.725305 -18.2217 5 19 8 0.67 0.00 - no Current
307 4.839262380488052 -0.886465 -18.6428 10 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 -18.222kcal/mol
Ligand efficiency (LE) -0.5878kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.726
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 31HA

Physicochemical properties
Molecular weight 441.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.04
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.94kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 178.00kcal/mol
Minimised FF energy 151.06kcal/mol

SASA & burial

✓ computed
SASA (unbound) 704.0Ų
Total solvent-accessible surface area of free ligand
BSA total 518.3Ų
Buried surface area upon binding
BSA apolar 445.1Ų
Hydrophobic contacts buried
BSA polar 73.2Ų
Polar contacts buried
Fraction buried 73.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 85.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6535.0Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2132.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)