FAIRMol

OHD_Leishmania_380

Pose ID 13575 Compound 639 Pose 17

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
T21
T. cruzi R5P T. cruzi
Ligand OHD_Leishmania_380
PDB3K7O↗

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
21.2 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.44
Burial
71%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.745 kcal/mol/HA) ✓ Good fit quality (FQ -7.78) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ High strain energy (21.2 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (18)
Score
-29.808
kcal/mol
LE
-0.745
kcal/mol/HA
Fit Quality
-7.78
FQ (Leeson)
HAC
40
heavy atoms
MW
538
Da
LogP
5.13
cLogP
Strain ΔE
21.2 kcal/mol
SASA buried
71%
Lipo contact
69% BSA apolar/total
SASA unbound
774 Ų
Apolar buried
383 Ų

Interaction summary

HB 10 HY 11 PI 3 CLASH 3
Final rank5.663Score-29.808
Inter norm-0.772Intra norm0.026
Top1000noExcludedno
Contacts17H-bonds10
Artifact reasongeometry warning; 18 clashes; 3 protein clashes; moderate strain Δ 21.2
Residues
ARG137 ARG141 ASN103 HIS102 MET98 TYR94 ARG113 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 PRO12 SER71 TYR46

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

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
Jaccard0.72RMSD-
HB strict4Strict recall0.33
HB same residue+role4HB role recall0.44
HB same residue4HB 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
34 2.037464332345491 -0.816862 -31.8466 6 16 0 0.00 0.00 - no Open
25 2.378437056644811 -0.79296 -25.1786 11 20 0 0.00 0.00 - no Open
28 3.1939535201530846 -0.720039 -24.3367 8 16 0 0.00 0.00 - no Open
12 3.2679598625087527 -0.927293 -34.1568 6 15 0 0.00 0.00 - no Open
20 3.495100387591973 -0.687709 -25.9631 8 13 0 0.00 0.00 - no Open
26 3.6318101855931193 -0.794213 -29.5742 8 21 0 0.00 0.00 - no Open
25 3.6473712664434346 -0.864399 -31.0091 12 17 0 0.00 0.00 - no Open
11 3.756350175949824 -0.818637 -30.0821 11 18 0 0.00 0.00 - no Open
36 4.328059027755822 -0.664103 -25.5651 8 12 0 0.00 0.00 - no Open
13 4.367243655754057 -0.718582 -25.2048 10 15 0 0.00 0.00 - no Open
30 4.3947619074725255 -0.797581 -32.0325 7 21 0 0.00 0.00 - no Open
27 4.675590440132758 -0.575435 -21.4762 7 13 0 0.00 0.00 - no Open
18 4.709489958919522 -0.661154 -21.8688 6 14 0 0.00 0.00 - no Open
26 4.853888287172083 -0.702973 -26.167 8 19 0 0.00 0.00 - no Open
25 5.0046255959625645 -0.602508 -21.2208 5 13 0 0.00 0.00 - no Open
20 5.305300875417073 -0.744562 -26.4698 11 17 0 0.00 0.00 - no Open
17 5.662829045447725 -0.771959 -29.8084 10 17 13 0.93 0.44 - no Current
12 6.260876601403174 -0.803018 -30.5918 10 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 -29.808kcal/mol
Ligand efficiency (LE) -0.7452kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.783
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 40HA

Physicochemical properties
Molecular weight 538.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.13
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 21.23kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 133.07kcal/mol
Minimised FF energy 111.84kcal/mol

SASA & burial

✓ computed
SASA (unbound) 773.8Ų
Total solvent-accessible surface area of free ligand
BSA total 552.6Ų
Buried surface area upon binding
BSA apolar 383.2Ų
Hydrophobic contacts buried
BSA polar 169.3Ų
Polar contacts buried
Fraction buried 71.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 69.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2219.9Ų
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 790.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)