FAIRMol

KB_Leish_181

Pose ID 5540 Compound 948 Pose 122

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
T09
L. major DHFR-TS L. major
Ligand KB_Leish_181

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
30.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.67, Jaccard 0.56, H-bond role recall 0.00
Burial
90%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.744 kcal/mol/HA) ✓ Good fit quality (FQ -7.44) ✓ Good H-bonds (3 bonds) ✓ Deep burial (90% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (30.0 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-25.288
kcal/mol
LE
-0.744
kcal/mol/HA
Fit Quality
-7.44
FQ (Leeson)
HAC
34
heavy atoms
MW
477
Da
LogP
2.37
cLogP
Strain ΔE
30.0 kcal/mol
SASA buried
90%
Lipo contact
84% BSA apolar/total
SASA unbound
752 Ų
Apolar buried
571 Ų

Interaction summary

HB 3 HY 24 PI 2 CLASH 1

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 rank2.503Score-25.288
Inter norm-0.800Intra norm0.056
Top1000noExcludedno
Contacts18H-bonds3
Artifact reasongeometry warning; 16 clashes; 1 protein clash; moderate strain Δ 30.0
Residues
NDP301 ALA32 ARG48 ASP52 ILE45 LEU94 MET53 PHE56 PRO88 SER44 SER86 THR83 TRP47 TYR162 VAL30 VAL31 VAL49 VAL87

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name3CL9Contacts21
PoseOpen native poseHB0
IFP residues
NDP301 ALA32 ARG97 ASP52 GLY157 ILE45 LEU94 LYS57 MET53 PHE55 PHE56 PHE91 PRO88 SER86 THR180 THR83 TYR162 VAL156 VAL30 VAL31 VAL87
Current overlap14Native recall0.67
Jaccard0.56RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

Protein summary

511 residues
Protein targetT09Atoms8170
Residues511Chains2
Residue summaryLEU:1064; ARG:840; LYS:572; GLU:570; VAL:528; PHE:460; ILE:456; ALA:440; PRO:420; THR:406; TYR:357; ASP:312; GLN:289; ASN:238; SER:231; GLY:224

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:NDP301

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
163 2.1970530367820214 -0.939806 -31.3888 4 14 0 0.00 0.00 - no Open
122 2.5030963211760464 -0.80017 -25.2875 3 18 14 0.67 0.00 - no Current
157 2.529168357603708 -0.806671 -27.0626 4 14 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 -25.288kcal/mol
Ligand efficiency (LE) -0.7438kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.442
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 34HA

Physicochemical properties
Molecular weight 476.6Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.37
Lipinski: ≤ 5
Rotatable bonds 8

Conformational strain (MMFF94s)
Strain energy (ΔE) 29.98kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 87.02kcal/mol
Minimised FF energy 57.04kcal/mol

SASA & burial

✓ computed
SASA (unbound) 752.2Ų
Total solvent-accessible surface area of free ligand
BSA total 677.8Ų
Buried surface area upon binding
BSA apolar 571.4Ų
Hydrophobic contacts buried
BSA polar 106.5Ų
Polar contacts buried
Fraction buried 90.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3410.3Ų
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 4428.5Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1659.3Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)