FAIRMol

ulfkktlib_2271

Pose ID 13715 Compound 3513 Pose 157

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 ulfkktlib_2271
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
22.6 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.79, Jaccard 0.73, H-bond role recall 0.44
Burial
85%
Hydrophobic fit
71%
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 (-1.678 kcal/mol/HA) ✓ Good fit quality (FQ -12.40) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (85% SASA buried) ✓ Lipophilic contacts well-matched (71%) ✗ High strain energy (22.6 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-25.167
kcal/mol
LE
-1.678
kcal/mol/HA
Fit Quality
-12.40
FQ (Leeson)
HAC
15
heavy atoms
MW
224
Da
LogP
1.79
cLogP
Strain ΔE
22.6 kcal/mol
SASA buried
85%
Lipo contact
71% BSA apolar/total
SASA unbound
390 Ų
Apolar buried
235 Ų

Interaction summary

HB 7 HY 4 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 rank1.931Score-25.167
Inter norm-1.708Intra norm0.031
Top1000noExcludedno
Contacts12H-bonds7
Artifact reasongeometry warning; 6 clashes; 2 protein clashes; moderate strain Δ 22.6
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 CYS69 GLY70 GLY72 GLY74 ILE73 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
Jaccard0.73RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
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
157 1.9312909607170594 -1.70836 -25.1673 7 12 11 0.79 0.44 - no Current
132 4.017356864412999 -1.72096 -25.5904 10 14 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 -25.167kcal/mol
Ligand efficiency (LE) -1.6778kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -12.398
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 15HA

Physicochemical properties
Molecular weight 224.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 1.79
Lipinski: ≤ 5
Rotatable bonds 2

Conformational strain (MMFF94s)
Strain energy (ΔE) 22.62kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 47.11kcal/mol
Minimised FF energy 24.49kcal/mol

SASA & burial

✓ computed
SASA (unbound) 389.6Ų
Total solvent-accessible surface area of free ligand
BSA total 330.9Ų
Buried surface area upon binding
BSA apolar 235.2Ų
Hydrophobic contacts buried
BSA polar 95.7Ų
Polar contacts buried
Fraction buried 84.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 71.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -1992.9Ų
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 736.4Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)