FAIRMol

Z49536372

Pose ID 14012 Compound 454 Pose 454

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 Z49536372
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 high Native strong SASA done
Strain ΔE
24.4 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.79, Jaccard 0.61, H-bond role recall 0.78
Burial
87%
Hydrophobic fit
82%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.009 kcal/mol/HA) ✓ Good fit quality (FQ -8.60) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (87% SASA buried) ✓ Lipophilic contacts well-matched (82%) ✗ High strain energy (24.4 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (6) ✗ Many internal clashes (11)
Score
-21.183
kcal/mol
LE
-1.009
kcal/mol/HA
Fit Quality
-8.60
FQ (Leeson)
HAC
21
heavy atoms
MW
278
Da
LogP
3.70
cLogP
Strain ΔE
24.4 kcal/mol
SASA buried
87%
Lipo contact
82% BSA apolar/total
SASA unbound
477 Ų
Apolar buried
342 Ų

Interaction summary

HB 9 HY 4 PI 2 CLASH 1

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 rank1.117Score-21.183
Inter norm-1.169Intra norm0.160
Top1000noExcludedno
Contacts15H-bonds9
Artifact reasongeometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 24.4
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 MET98 TYR94 ARG113 ASP10 CYS69 GLY70 GLY72 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 overlap11Native recall0.79
Jaccard0.61RMSD-
HB strict7Strict recall0.58
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
418 0.03247301991387262 -1.58204 -32.313 7 17 0 0.00 0.00 - no Open
492 0.44576200602707305 -1.23635 -26.0025 3 14 0 0.00 0.00 - no Open
454 1.1165945291874089 -1.16858 -21.1829 9 15 11 0.79 0.78 - no Current
526 2.199368054563858 -1.17195 -20.0049 4 14 0 0.00 0.00 - no Open
497 2.63911690871143 -1.2373 -24.1456 5 16 0 0.00 0.00 - no Open
469 3.5897017914932636 -1.30138 -25.547 6 9 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 -21.183kcal/mol
Ligand efficiency (LE) -1.0087kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.604
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 278.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.70
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 24.35kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 109.48kcal/mol
Minimised FF energy 85.13kcal/mol

SASA & burial

✓ computed
SASA (unbound) 477.3Ų
Total solvent-accessible surface area of free ligand
BSA total 416.1Ų
Buried surface area upon binding
BSA apolar 342.2Ų
Hydrophobic contacts buried
BSA polar 74.0Ų
Polar contacts buried
Fraction buried 87.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2132.6Ų
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 749.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)