FAIRMol

Z57906434

Pose ID 14042 Compound 1063 Pose 484

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 Z57906434
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 and worth follow-up
Binding strong Geometry high Native strong SASA done
Strain ΔE
16.5 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.78
Burial
75%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.845 kcal/mol/HA) ✓ Good fit quality (FQ -7.78) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ Moderate strain (16.5 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-21.968
kcal/mol
LE
-0.845
kcal/mol/HA
Fit Quality
-7.78
FQ (Leeson)
HAC
26
heavy atoms
MW
372
Da
LogP
2.94
cLogP
Strain ΔE
16.5 kcal/mol
SASA buried
75%
Lipo contact
70% BSA apolar/total
SASA unbound
642 Ų
Apolar buried
341 Ų

Interaction summary

HB 12 HY 8 PI 3 CLASH 2

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 rank4.070Score-21.968
Inter norm-0.975Intra norm0.131
Top1000noExcludedno
Contacts17H-bonds12
Artifact reasongeometry warning; 7 clashes; 3 protein clashes
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 MET98 SER99 ARG113 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 overlap13Native recall0.93
Jaccard0.72RMSD-
HB strict8Strict recall0.67
HB same residue+role7HB role recall0.78
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
506 0.4754442014664873 -0.866465 -17.7436 3 13 0 0.00 0.00 - no Open
499 0.6625064591564637 -1.01915 -20.2949 5 15 0 0.00 0.00 - no Open
474 3.0237680125739086 -0.972343 -19.2689 4 18 0 0.00 0.00 - no Open
461 3.8456029025782232 -1.08628 -23.2623 12 17 0 0.00 0.00 - no Open
484 4.070340177265735 -0.975432 -21.9677 12 17 13 0.93 0.78 - no Current
479 4.280190594778117 -1.46863 -35.2248 14 17 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 -21.968kcal/mol
Ligand efficiency (LE) -0.8449kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -7.784
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 372.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.94
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 16.48kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -75.55kcal/mol
Minimised FF energy -92.03kcal/mol

SASA & burial

✓ computed
SASA (unbound) 641.7Ų
Total solvent-accessible surface area of free ligand
BSA total 483.9Ų
Buried surface area upon binding
BSA apolar 340.8Ų
Hydrophobic contacts buried
BSA polar 143.0Ų
Polar contacts buried
Fraction buried 75.4%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2209.7Ų
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 770.6Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)