FAIRMol

OHD_Leishmania_445

Pose ID 7480 Compound 2578 Pose 28

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_Leishmania_445
PDB6FXS↗

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
75.4 kcal/mol
Protein clashes
6
Internal clashes
6
Native overlap
contact recall 0.88, Jaccard 0.74, H-bond role recall 0.30
Burial
77%
Hydrophobic fit
86%
Reason: 2 severe internal clashes, 6 internal clashes, strain 75.4 kcal/mol
strain ΔE 75.4 kcal/mol 2 severe internal clashes 6 protein-contact clashes 6 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.960 kcal/mol/HA) ✓ Good fit quality (FQ -9.26) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Extreme strain energy (75.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (13)
Score
-28.799
kcal/mol
LE
-0.960
kcal/mol/HA
Fit Quality
-9.26
FQ (Leeson)
HAC
30
heavy atoms
MW
530
Da
LogP
2.65
cLogP
Final rank
5.8818
rank score
Inter norm
-0.956
normalised
Contacts
17
H-bonds 7
Strain ΔE
75.4 kcal/mol
SASA buried
77%
Lipo contact
86% BSA apolar/total
SASA unbound
686 Ų
Apolar buried
458 Ų

Interaction summary

HBD 1 HBA 5 HY 4 PI 6 CLASH 6 Severe 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 4.

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.
Name6FXSContacts16
PoseOpen native poseHB0
IFP residues
ARG140 ARG144 ASN106 HIS105 HIS141 ARG46 ASP13 CYS72 GLY73 GLY75 GLY77 HIS14 ILE15 ILE76 SER74 TYR49
Current overlap14Native recall0.88
Jaccard0.74RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.30
HB same residue3HB residue recall0.30

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
31 1.810259986839642 -0.787753 -22.9901 1 20 0 0.00 0.00 - no Open
28 5.8818312513977995 -0.955599 -28.7993 7 17 14 0.88 0.30 - 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 -28.799kcal/mol
Ligand efficiency (LE) -0.9600kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.260
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 30HA

Physicochemical properties
Molecular weight 530.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.65
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 75.42kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 165.56kcal/mol
Minimised FF energy 90.14kcal/mol

SASA & burial

✓ computed
SASA (unbound) 685.8Ų
Total solvent-accessible surface area of free ligand
BSA total 530.8Ų
Buried surface area upon binding
BSA apolar 458.0Ų
Hydrophobic contacts buried
BSA polar 72.8Ų
Polar contacts buried
Fraction buried 77.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2257.4Ų
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 2454.8Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 803.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)