FAIRMol

Z57907392

Pose ID 12850 Compound 838 Pose 649

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
T19
T. brucei TR (NADPH binding site) T. brucei NADPH binding site
Ligand Z57907392
PDB2WOV↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Promising SASA cached
Promising and worth follow-up
Binding strong Geometry high Native mixed SASA done
Strain ΔE
19.9 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.26, Jaccard 0.17, H-bond role recall 0.20
Burial
95%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.179 kcal/mol/HA) ✓ Good fit quality (FQ -11.13) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (95% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Moderate strain (19.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-33.009
kcal/mol
LE
-1.179
kcal/mol/HA
Fit Quality
-11.13
FQ (Leeson)
HAC
28
heavy atoms
MW
395
Da
LogP
3.70
cLogP
Strain ΔE
19.9 kcal/mol
SASA buried
95%
Lipo contact
80% BSA apolar/total
SASA unbound
647 Ų
Apolar buried
491 Ų

Interaction summary

HB 9 HY 20 PI 0 CLASH 2
Final rank1.675Score-33.009
Inter norm-1.183Intra norm0.001
Top1000noExcludedno
Contacts20H-bonds9
Artifact reasongeometry warning; 9 clashes; 1 protein clash
Residues
ALA338 ARG287 ASP327 CYS52 CYS57 GLY56 ILE199 LEU334 LYS60 MET333 NDP800 PHE182 PHE203 PHE367 PRO336 SER14 SER178 THR335 THR51 VAL55

Protein summary

493 residues
Protein targetT19Atoms7541
Residues493Chains1
Residue summaryVAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:330; TYR:294; ASP:264; MET:221

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
C:NDP800

Native ligand reference

★ reference
Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.
Name2WOVContacts27
PoseOpen native poseHB0
IFP residues
ALA284 ALA365 ARG222 ARG228 ARG287 ASN223 ASN254 GLN165 GLU202 GLY195 GLY196 GLY197 GLY286 ILE199 ILE285 LEU227 LEU334 LYS60 MET333 NDP800 PHE198 PHE367 PRO167 SER200 TYR221 VAL194 VAL366
Current overlap7Native recall0.26
Jaccard0.17RMSD-
HB strict1Strict recall0.08
HB same residue+role1HB role recall0.20
HB same residue1HB residue recall0.25

HB · H-bonds
Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

PI · π–π interactions
No pi · π–π interactions detected for this pose.

HY · Hydrophobic contacts

CLASH · Clashes

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
649 1.6752774076242054 -1.18325 -33.0089 9 20 7 0.26 0.20 - no Current
630 1.809993289240071 -0.911157 -23.6968 3 22 0 0.00 0.00 - no Open
636 1.9076099152982053 -0.797526 -23.1135 6 13 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 -33.009kcal/mol
Ligand efficiency (LE) -1.1789kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.129
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 395.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.70
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 19.91kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 95.80kcal/mol
Minimised FF energy 75.88kcal/mol

SASA & burial

✓ computed
SASA (unbound) 647.0Ų
Total solvent-accessible surface area of free ligand
BSA total 614.3Ų
Buried surface area upon binding
BSA apolar 490.9Ų
Hydrophobic contacts buried
BSA polar 123.4Ų
Polar contacts buried
Fraction buried 94.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3119.8Ų
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 4064.7Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 1465.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)