FAIRMol

Z49894143

Pose ID 12858 Compound 3225 Pose 657

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 Z49894143
PDB2WOV↗

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 mixed SASA done
Strain ΔE
8.9 kcal/mol
Protein clashes
2
Internal clashes
3
Native overlap
contact recall 0.30, Jaccard 0.22, H-bond role recall 0.00
Burial
92%
Hydrophobic fit
81%
Reason: no major geometry red flags detected
2 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.396 kcal/mol/HA) ✓ Good fit quality (FQ -12.32) ✓ Good H-bonds (5 bonds) ✓ Deep burial (92% SASA buried) ✓ Lipophilic contacts well-matched (81%) ✗ Moderate strain (8.9 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Many internal clashes (11)
Score
-32.100
kcal/mol
LE
-1.396
kcal/mol/HA
Fit Quality
-12.32
FQ (Leeson)
HAC
23
heavy atoms
MW
343
Da
LogP
4.67
cLogP
Strain ΔE
8.9 kcal/mol
SASA buried
92%
Lipo contact
81% BSA apolar/total
SASA unbound
551 Ų
Apolar buried
412 Ų

Interaction summary

HB 5 HY 17 PI 0 CLASH 3
Final rank0.829Score-32.100
Inter norm-1.365Intra norm-0.030
Top1000noExcludedno
Contacts17H-bonds5
Artifact reasongeometry warning; 11 clashes; 5 protein contact clashes; 1 cofactor-context clash
Residues
ALA363 ALA365 ARG287 ASP327 CYS57 GLY56 ILE199 LEU334 LYS60 MET333 NDP800 PHE367 PRO336 SER162 SER364 THR335 THR51

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 overlap8Native recall0.30
Jaccard0.22RMSD-
HB strict0Strict recall0.00
HB same residue+role0HB role recall0.00
HB same residue0HB residue recall0.00

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
657 0.8287109049828084 -1.36544 -32.0998 5 17 8 0.30 0.00 - no Current
639 1.657349021360132 -1.09624 -27.2228 4 16 0 0.00 0.00 - no Open
661 3.2786100253624912 -1.19441 -31.4459 10 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 -32.100kcal/mol
Ligand efficiency (LE) -1.3956kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -12.318
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 342.9Da
Lipinski: ≤ 500 Da
LogP (cLogP) 4.67
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 8.87kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 37.88kcal/mol
Minimised FF energy 29.02kcal/mol

SASA & burial

✓ computed
SASA (unbound) 551.5Ų
Total solvent-accessible surface area of free ligand
BSA total 506.6Ų
Buried surface area upon binding
BSA apolar 412.3Ų
Hydrophobic contacts buried
BSA polar 94.3Ų
Polar contacts buried
Fraction buried 91.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 81.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -3035.0Ų
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 1483.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)