FAIRMol

Z56775819

Pose ID 14090 Compound 2295 Pose 532

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 Z56775819
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 high Native strong SASA done
Strain ΔE
20.3 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.72, H-bond role recall 0.44
Burial
80%
Hydrophobic fit
66%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-0.899 kcal/mol/HA) ✓ Good fit quality (FQ -8.29) ✓ Strong H-bond network (13 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (66%) ✗ High strain energy (20.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.380
kcal/mol
LE
-0.899
kcal/mol/HA
Fit Quality
-8.29
FQ (Leeson)
HAC
26
heavy atoms
MW
364
Da
LogP
1.67
cLogP
Strain ΔE
20.3 kcal/mol
SASA buried
80%
Lipo contact
66% BSA apolar/total
SASA unbound
593 Ų
Apolar buried
311 Ų

Interaction summary

HB 13 HY 8 PI 3 CLASH 2
Final rank2.445Score-23.380
Inter norm-0.932Intra norm0.033
Top1000noExcludedno
Contacts17H-bonds13
Artifact reasongeometry warning; 9 clashes; 1 protein clash; moderate strain Δ 20.3
Residues
ARG141 ASN103 HIS102 HIS138 MET98 TYR94 ARG113 ASP10 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 PRO12 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 overlap13Native recall0.93
Jaccard0.72RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
HB same residue4HB residue recall0.50

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
522 2.261262159608891 -0.956395 -21.4623 4 11 0 0.00 0.00 - no Open
532 2.445465122574451 -0.93199 -23.3803 13 17 13 0.93 0.44 - no Current
500 2.521021803203339 -1.41509 -32.6993 6 20 0 0.00 0.00 - no Open
517 2.5299445645219074 -0.770281 -19.8585 5 12 0 0.00 0.00 - no Open
509 3.262137122905528 -1.06992 -27.791 9 14 0 0.00 0.00 - no Open
544 3.481530108671423 -0.925088 -22.453 7 16 0 0.00 0.00 - no Open
497 4.064661269329177 -1.16787 -30.0605 6 15 0 0.00 0.00 - no Open
551 4.1785443525306984 -0.940747 -23.0358 6 13 0 0.00 0.00 - no Open
505 4.605833726720881 -1.07502 -27.6675 13 20 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 -23.380kcal/mol
Ligand efficiency (LE) -0.8992kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.285
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 26HA

Physicochemical properties
Molecular weight 364.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.67
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.28kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 62.45kcal/mol
Minimised FF energy 42.17kcal/mol

SASA & burial

✓ computed
SASA (unbound) 592.6Ų
Total solvent-accessible surface area of free ligand
BSA total 474.3Ų
Buried surface area upon binding
BSA apolar 311.0Ų
Hydrophobic contacts buried
BSA polar 163.3Ų
Polar contacts buried
Fraction buried 80.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 65.6%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2109.1Ų
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 779.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)