FAIRMol

Z33480205

Pose ID 14036 Compound 308 Pose 478

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 Z33480205
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
25.7 kcal/mol
Protein clashes
3
Internal clashes
3
Native overlap
contact recall 0.86, Jaccard 0.71, H-bond role recall 0.22
Burial
74%
Hydrophobic fit
84%
Reason: no major geometry red flags detected
3 protein-contact clashes 3 intramolecular clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.012 kcal/mol/HA) ✓ Good fit quality (FQ -9.44) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (25.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-27.331
kcal/mol
LE
-1.012
kcal/mol/HA
Fit Quality
-9.44
FQ (Leeson)
HAC
27
heavy atoms
MW
359
Da
LogP
2.70
cLogP
Strain ΔE
25.7 kcal/mol
SASA buried
74%
Lipo contact
84% BSA apolar/total
SASA unbound
634 Ų
Apolar buried
398 Ų

Interaction summary

HB 9 HY 5 PI 3 CLASH 3
Final rank3.302Score-27.331
Inter norm-0.915Intra norm-0.097
Top1000noExcludedno
Contacts15H-bonds9
Artifact reasongeometry warning; 12 clashes; 2 protein clashes; moderate strain Δ 25.7
Residues
ARG137 ARG140 ARG141 ASN103 HIS102 HIS138 CYS69 GLY70 GLY72 GLY74 HIS11 PRO12 SER43 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 overlap12Native recall0.86
Jaccard0.71RMSD-
HB strict4Strict recall0.33
HB same residue+role2HB role recall0.22
HB same residue2HB residue recall0.25

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

All stored poses for this docking hit

PoseFinal rankInter normScoreHBCTCT overlapCT recallHB role rec.RMSDExcluded
472 0.4377893302794625 -0.950392 -26.2449 0 11 0 0.00 0.00 - no Open
70 0.47106599804211174 -0.932342 -26.3572 0 12 0 0.00 0.00 - no Open
468 0.6892648734294643 -1.20281 -32.8902 7 13 0 0.00 0.00 - no Open
435 1.2154656197774207 -1.20918 -33.9917 9 16 0 0.00 0.00 - no Open
509 1.673956140477069 -1.03134 -29.6551 2 15 0 0.00 0.00 - no Open
519 1.9262872169038363 -0.995405 -29.7653 2 14 0 0.00 0.00 - no Open
494 3.039605889023859 -1.13239 -31.7742 5 15 0 0.00 0.00 - no Open
454 3.2164434138782974 -1.00198 -27.9483 10 16 0 0.00 0.00 - no Open
478 3.3020607865760265 -0.914987 -27.3309 9 15 12 0.86 0.22 - no Current
479 3.505705638707487 -0.714533 -21.8412 6 11 0 0.00 0.00 - no Open
496 3.6376046883594673 -0.802309 -23.1254 6 12 0 0.00 0.00 - no Open
98 3.939670025094264 -0.990476 -27.5314 10 16 0 0.00 0.00 - no Open
160 4.374456075611729 -0.732508 -20.3753 8 11 0 0.00 0.00 - no Open
117 4.576376594729494 -1.06666 -30.2454 6 15 0 0.00 0.00 - no Open
455 6.222747976212252 -1.01947 -28.54 12 16 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 -27.331kcal/mol
Ligand efficiency (LE) -1.0123kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.444
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 359.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.70
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 150.64kcal/mol
Minimised FF energy 124.97kcal/mol

SASA & burial

✓ computed
SASA (unbound) 633.6Ų
Total solvent-accessible surface area of free ligand
BSA total 471.8Ų
Buried surface area upon binding
BSA apolar 398.4Ų
Hydrophobic contacts buried
BSA polar 73.5Ų
Polar contacts buried
Fraction buried 74.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.4%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2281.2Ų
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 743.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)