FAIRMol

Z31546448

Pose ID 13966 Compound 2030 Pose 408

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 Z31546448
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
Promising but geometrically suspicious
Binding strong Geometry low Native strong SASA done
Strain ΔE
47.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.79, Jaccard 0.61, H-bond role recall 0.33
Burial
71%
Hydrophobic fit
68%
Reason: strain 47.8 kcal/mol
strain ΔE 47.8 kcal/mol 2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-0.699 kcal/mol/HA) ✓ Good fit quality (FQ -6.94) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (68%) ✗ Extreme strain energy (47.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-23.070
kcal/mol
LE
-0.699
kcal/mol/HA
Fit Quality
-6.94
FQ (Leeson)
HAC
33
heavy atoms
MW
514
Da
LogP
1.15
cLogP
Strain ΔE
47.8 kcal/mol
SASA buried
71%
Lipo contact
68% BSA apolar/total
SASA unbound
796 Ų
Apolar buried
384 Ų

Interaction summary

HB 8 HY 7 PI 2 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 rank2.915Score-23.070
Inter norm-0.733Intra norm0.033
Top1000noExcludedno
Contacts15H-bonds8
Artifact reasongeometry warning; 9 clashes; 1 protein clash; high strain Δ 47.8
Residues
ARG137 ARG141 ASN103 HIS102 MET98 TYR94 ARG113 GLY70 GLY74 HIS11 ILE73 PRO12 SER43 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 strict4Strict recall0.33
HB same residue+role3HB role recall0.33
HB same residue3HB residue recall0.38

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
400 0.6254999595171487 -1.01581 -32.2042 14 16 0 0.00 0.00 - no Open
352 1.3426619776676263 -0.880014 -26.1642 10 16 0 0.00 0.00 - no Open
371 1.6976660999263717 -0.734099 -26.2539 4 21 0 0.00 0.00 - no Open
408 2.915060421139864 -0.732557 -23.0705 8 15 11 0.79 0.33 - 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 -23.070kcal/mol
Ligand efficiency (LE) -0.6991kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -6.936
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 33HA

Physicochemical properties
Molecular weight 513.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.15
Lipinski: ≤ 5
Rotatable bonds 9

Conformational strain (MMFF94s)
Strain energy (ΔE) 47.84kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 101.63kcal/mol
Minimised FF energy 53.80kcal/mol

SASA & burial

✓ computed
SASA (unbound) 796.1Ų
Total solvent-accessible surface area of free ligand
BSA total 565.8Ų
Buried surface area upon binding
BSA apolar 384.3Ų
Hydrophobic contacts buried
BSA polar 181.6Ų
Polar contacts buried
Fraction buried 71.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 67.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2300.7Ų
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 752.9Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)