FAIRMol

Z2298067197

Pose ID 14146 Compound 5334 Pose 588

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 Z2298067197
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry medium Native strong SASA done
Strain ΔE
10.2 kcal/mol
Protein clashes
5
Internal clashes
5
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.56
Burial
89%
Hydrophobic fit
86%
Reason: no major geometry red flags detected
5 protein-contact clashes 5 intramolecular clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.506 kcal/mol/HA) ✓ Good fit quality (FQ -11.12) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (89% SASA buried) ✓ Lipophilic contacts well-matched (86%) ✗ Moderate strain (10.2 kcal/mol) ✗ Geometry warnings ✗ Severe protein-contact clashes (12)
Score
-22.583
kcal/mol
LE
-1.506
kcal/mol/HA
Fit Quality
-11.12
FQ (Leeson)
HAC
15
heavy atoms
MW
207
Da
LogP
0.16
cLogP
Strain ΔE
10.2 kcal/mol
SASA buried
89%
Lipo contact
86% BSA apolar/total
SASA unbound
449 Ų
Apolar buried
344 Ų

Interaction summary

HB 11 HY 5 PI 1 CLASH 5

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 rank0.725Score-22.583
Inter norm-1.645Intra norm0.140
Top1000noExcludedno
Contacts17H-bonds11
Artifact reasongeometry warning; 3 clashes; 12 protein contact clashes
Residues
ARG137 ARG141 ASN103 HIS102 ASP10 ASP45 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 MET75 PRO12 SER71 TYR46 VAL44

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 strict6Strict recall0.50
HB same residue+role5HB role recall0.56
HB same residue6HB residue recall0.75

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
588 0.7253860350377669 -1.6455 -22.5829 11 17 13 0.93 0.56 - 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 -22.583kcal/mol
Ligand efficiency (LE) -1.5055kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.125
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 15HA

Physicochemical properties
Molecular weight 207.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 0.16
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.19kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -68.30kcal/mol
Minimised FF energy -78.49kcal/mol

SASA & burial

✓ computed
SASA (unbound) 448.8Ų
Total solvent-accessible surface area of free ligand
BSA total 398.8Ų
Buried surface area upon binding
BSA apolar 343.6Ų
Hydrophobic contacts buried
BSA polar 55.2Ų
Polar contacts buried
Fraction buried 88.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 86.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2138.3Ų
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 2482.0Ų
Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)
Complex non-polar SASA 737.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)