FAIRMol

Z57158549

Pose ID 14072 Compound 5420 Pose 514

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
T21
T. cruzi R5P T. cruzi
Ligand Z57158549
PDB3K7O↗

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 but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
3.8 kcal/mol
Protein clashes
0
Internal clashes
6
Native overlap
contact recall 1.00, Jaccard 0.93, H-bond role recall 0.56
Burial
85%
Hydrophobic fit
65%
Reason: 6 internal clashes
6 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (3.8 kcal/mol) ✓ Excellent LE (-1.428 kcal/mol/HA) ✓ Good fit quality (FQ -11.17) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (65%) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-24.277
kcal/mol
LE
-1.428
kcal/mol/HA
Fit Quality
-11.17
FQ (Leeson)
HAC
17
heavy atoms
MW
250
Da
LogP
1.93
cLogP
Strain ΔE
3.8 kcal/mol
SASA buried
85%
Lipo contact
65% BSA apolar/total
SASA unbound
438 Ų
Apolar buried
240 Ų

Interaction summary

HB 6 HY 8 PI 4 CLASH 0

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.
Final rank2.908Score-24.277
Inter norm-1.442Intra norm0.014
Top1000noExcludedno
Contacts15H-bonds6
Artifact reasongeometry warning; 6 clashes; 3 protein clashes
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 PRO12 SER71 TYR46

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 strict5Strict recall0.42
HB same residue+role5HB role recall0.56
HB same residue5HB residue recall0.62

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
514 2.907998966276338 -1.44212 -24.2767 6 15 14 1.00 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 -24.277kcal/mol
Ligand efficiency (LE) -1.4280kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.167
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 17HA

Physicochemical properties
Molecular weight 250.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.93
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 3.80kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 28.41kcal/mol
Minimised FF energy 24.62kcal/mol

SASA & burial

✓ computed
SASA (unbound) 437.9Ų
Total solvent-accessible surface area of free ligand
BSA total 370.8Ų
Buried surface area upon binding
BSA apolar 240.3Ų
Hydrophobic contacts buried
BSA polar 130.4Ų
Polar contacts buried
Fraction buried 84.7%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 64.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2035.2Ų
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 750.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)