FAIRMol

Z57009636

Pose ID 14197 Compound 1669 Pose 639

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 Z57009636
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
15.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.81, H-bond role recall 0.67
Burial
74%
Hydrophobic fit
73%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-0.948 kcal/mol/HA) ✓ Good fit quality (FQ -8.37) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (74% SASA buried) ✓ Lipophilic contacts well-matched (73%) ✗ Moderate strain (15.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-21.811
kcal/mol
LE
-0.948
kcal/mol/HA
Fit Quality
-8.37
FQ (Leeson)
HAC
23
heavy atoms
MW
315
Da
LogP
1.60
cLogP
Strain ΔE
15.7 kcal/mol
SASA buried
74%
Lipo contact
73% BSA apolar/total
SASA unbound
569 Ų
Apolar buried
309 Ų

Interaction summary

HB 10 HY 9 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 rank2.397Score-21.811
Inter norm-1.089Intra norm0.141
Top1000noExcludedno
Contacts15H-bonds10
Artifact reasongeometry warning; 9 clashes; 1 protein clash
Residues
ARG137 ARG141 ASN103 HIS102 MET98 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 overlap13Native recall0.93
Jaccard0.81RMSD-
HB strict7Strict recall0.58
HB same residue+role6HB role recall0.67
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
623 0.4692329734738732 -1.23183 -24.7094 2 11 0 0.00 0.00 - no Open
633 1.7986745457374567 -0.813408 -16.1677 5 9 0 0.00 0.00 - no Open
635 1.9539917069857409 -1.35678 -26.6696 8 18 0 0.00 0.00 - no Open
634 1.9666833745950003 -0.914625 -16.2684 6 13 0 0.00 0.00 - no Open
639 2.3969626937932036 -1.08884 -21.8115 10 15 13 0.93 0.67 - 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 -21.811kcal/mol
Ligand efficiency (LE) -0.9483kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.370
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 23HA

Physicochemical properties
Molecular weight 315.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.60
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 15.68kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 83.82kcal/mol
Minimised FF energy 68.14kcal/mol

SASA & burial

✓ computed
SASA (unbound) 569.0Ų
Total solvent-accessible surface area of free ligand
BSA total 421.9Ų
Buried surface area upon binding
BSA apolar 309.3Ų
Hydrophobic contacts buried
BSA polar 112.7Ų
Polar contacts buried
Fraction buried 74.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 73.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2169.8Ų
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 761.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)