FAIRMol

OHD_Leishmania_289

Pose ID 13566 Compound 3359 Pose 8

DB fairmolDocking 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
T21
T. cruzi R5P T. cruzi
Ligand OHD_Leishmania_289
PDB3K7O↗

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
62.2 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.93, Jaccard 0.62, H-bond role recall 0.33
Burial
71%
Hydrophobic fit
63%
Reason: strain 62.2 kcal/mol
strain ΔE 62.2 kcal/mol 4 protein-contact clashes 4 intramolecular clashes 55% of hydrophobic surface appears solvent-exposed (16/29 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 (-0.484 kcal/mol/HA) ✓ Good fit quality (FQ -5.17) ✓ Good H-bonds (5 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (63%) ✗ Extreme strain energy (62.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-21.282
kcal/mol
LE
-0.484
kcal/mol/HA
Fit Quality
-5.17
FQ (Leeson)
HAC
44
heavy atoms
MW
625
Da
LogP
-1.02
cLogP
Final rank
5.4527
rank score
Inter norm
-0.552
normalised
Contacts
20
H-bonds 14
Strain ΔE
62.2 kcal/mol
SASA buried
71%
Lipo contact
63% BSA apolar/total
SASA unbound
832 Ų
Apolar buried
372 Ų

Interaction summary

HBD 3 HBA 2 HY 3 PI 3 CLASH 4

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. 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: strict.
Name3K7OContacts14
PoseOpen native poseHB0
IFP residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER71 TYR46
Current overlap13Native recall0.93
Jaccard0.62RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.33
HB same residue4HB residue recall0.50

Protein summary

305 residues
Protein targetT21Atoms4646
Residues305Chains2
Residue summaryARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
8 3.2033408266422643 -0.573234 -28.8529 12 17 0 0.00 0.00 - no Open
12 4.9161042670389214 -0.511687 -20.0147 11 20 0 0.00 0.00 - no Open
20 5.079561609865208 -0.57923 -19.1388 8 15 0 0.00 0.00 - no Open
8 5.452691758188365 -0.552019 -21.2818 14 20 13 0.93 0.33 - no Current
18 5.52295819363822 -0.667573 -20.4746 16 21 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 -21.282kcal/mol
Ligand efficiency (LE) -0.4837kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -5.168
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 44HA

Physicochemical properties
Molecular weight 624.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) -1.02
Lipinski: ≤ 5
Rotatable bonds 19

Conformational strain (MMFF94s)
Strain energy (ΔE) 62.21kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 208.50kcal/mol
Minimised FF energy 146.29kcal/mol

SASA & burial

✓ computed
SASA (unbound) 831.8Ų
Total solvent-accessible surface area of free ligand
BSA total 587.3Ų
Buried surface area upon binding
BSA apolar 371.7Ų
Hydrophobic contacts buried
BSA polar 215.6Ų
Polar contacts buried
Fraction buried 70.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 63.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2285.9Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 755.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)