FAIRMol

OHD_MAC_18

Pose ID 11239 Compound 490 Pose 396

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_18
PDB5S9T↗

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
53.2 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.92, Jaccard 0.55, H-bond role recall 1.00
Burial
75%
Hydrophobic fit
70%
Reason: 6 internal clashes, strain 53.2 kcal/mol
strain ΔE 53.2 kcal/mol 6 protein-contact clashes 6 intramolecular clashes 36% of hydrophobic surface appears solvent-exposed (8/22 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 (-0.741 kcal/mol/HA) ✓ Good fit quality (FQ -7.42) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Extreme strain energy (53.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-25.209
kcal/mol
LE
-0.741
kcal/mol/HA
Fit Quality
-7.42
FQ (Leeson)
HAC
34
heavy atoms
MW
463
Da
LogP
2.49
cLogP
Strain ΔE
53.2 kcal/mol
SASA buried
75%
Lipo contact
70% BSA apolar/total
SASA unbound
796 Ų
Apolar buried
416 Ų

Interaction summary

HB 10 HY 24 PI 2 CLASH 6 ⚠ Exposure 36%
⚠️Partial hydrophobic solvent exposure
36% of hydrophobic surface appears solvent-exposed (8/22 atoms). Partial exposure is common but may limit selectivity and membrane permeability.
Non-polar atoms 22 Buried (contacted) 14 Exposed 8 LogP 2.49 H-bonds 10
Exposed fragments: phenyl (6/6 atoms exposed)aliphatic chain/group (2 atoms exposed)
Final rank4.865Score-25.209
Inter norm-0.812Intra norm0.071
Top1000noExcludedno
Contacts19H-bonds10
Artifact reasongeometry warning; 13 clashes; 2 protein clashes; high strain Δ 53.2
Residues
ALA365 ARG228 ARG287 ARG331 FAD501 GLY196 GLY197 GLY286 ILE199 LEU227 LEU332 LEU334 MET333 PHE198 PHE230 SER364 THR374 TYR221 VAL366

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

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 overlap11Native recall0.92
Jaccard0.55RMSD-
HB strict1Strict recall1.00
HB same residue+role1HB role recall1.00
HB same residue1HB residue recall1.00

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
430 2.59197919835503 -0.76148 -25.2954 5 15 0 0.00 0.00 - no Open
319 2.7218578470903583 -0.945078 -27.2269 14 17 0 0.00 0.00 - no Open
428 2.79456012805537 -0.880938 -20.3366 8 18 0 0.00 0.00 - no Open
336 3.2419444705772915 -1.0213 -19.9514 8 17 0 0.00 0.00 - no Open
320 3.778930126035148 -0.904558 -22.0607 16 28 0 0.00 0.00 - no Open
356 4.4971483304172395 -0.778227 -21.2656 14 18 0 0.00 0.00 - no Open
464 4.517879810668577 -0.77068 -22.8725 7 19 0 0.00 0.00 - no Open
391 4.742137285786799 -0.8613 -27.9883 6 17 0 0.00 0.00 - no Open
342 4.822952678317703 -0.931528 -24.8768 13 18 0 0.00 0.00 - no Open
396 4.864535502025708 -0.81227 -25.2088 10 19 11 0.92 1.00 - no Current
358 5.068564575638491 -0.79463 -17.726 8 19 0 0.00 0.00 - no Open
324 5.551177698279277 -1.05191 -27.6251 16 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 -25.209kcal/mol
Ligand efficiency (LE) -0.7414kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.419
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 463.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.49
Lipinski: ≤ 5
Rotatable bonds 12

Conformational strain (MMFF94s)
Strain energy (ΔE) 53.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 131.25kcal/mol
Minimised FF energy 78.01kcal/mol

SASA & burial

✓ computed
SASA (unbound) 795.5Ų
Total solvent-accessible surface area of free ligand
BSA total 594.0Ų
Buried surface area upon binding
BSA apolar 416.3Ų
Hydrophobic contacts buried
BSA polar 177.7Ų
Polar contacts buried
Fraction buried 74.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -6564.3Ų
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 8063.1Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 2094.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)