FAIRMol

Z104482518

Pose ID 14115 Compound 5322 Pose 557

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 Z104482518
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
8.3 kcal/mol
Protein clashes
5
Internal clashes
4
Native overlap
contact recall 1.00, Jaccard 0.93, H-bond role recall 0.78
Burial
91%
Hydrophobic fit
79%
Reason: no major geometry red flags detected
5 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.625 kcal/mol/HA) ✓ Good fit quality (FQ -11.62) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (91% SASA buried) ✓ Lipophilic contacts well-matched (79%) ✗ Moderate strain (8.3 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5)
Score
-22.743
kcal/mol
LE
-1.625
kcal/mol/HA
Fit Quality
-11.62
FQ (Leeson)
HAC
14
heavy atoms
MW
189
Da
LogP
2.19
cLogP
Strain ΔE
8.3 kcal/mol
SASA buried
91%
Lipo contact
79% BSA apolar/total
SASA unbound
400 Ų
Apolar buried
286 Ų

Interaction summary

HB 11 HY 8 PI 3 CLASH 0
Final rank-0.340Score-22.743
Inter norm-1.785Intra norm0.161
Top1000noExcludedno
Contacts15H-bonds11
Artifact reasongeometry warning; 4 clashes; 5 protein contact clashes
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 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 overlap14Native recall1.00
Jaccard0.93RMSD-
HB strict8Strict recall0.67
HB same residue+role7HB role recall0.78
HB same residue6HB residue recall0.75

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
No clash · clashes detected for this pose.

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
557 -0.3395845083699959 -1.78513 -22.7432 11 15 14 1.00 0.78 - no Current

Molecular metrics

RDKit SASA burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.
✓ Metrics available

Scoring & efficiency
Docking score -22.743kcal/mol
Ligand efficiency (LE) -1.6245kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.616
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 14HA

Physicochemical properties
Molecular weight 189.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.19
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 8.29kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -11.68kcal/mol
Minimised FF energy -19.98kcal/mol

SASA & burial

✓ computed
SASA (unbound) 399.6Ų
Total solvent-accessible surface area of free ligand
BSA total 362.6Ų
Buried surface area upon binding
BSA apolar 286.2Ų
Hydrophobic contacts buried
BSA polar 76.5Ų
Polar contacts buried
Fraction buried 90.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 78.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2052.2Ų
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 753.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)