FAIRMol

ulfkktlib_3054

Pose ID 13725 Compound 1658 Pose 167

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_3054
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
29.0 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.93, Jaccard 0.87, H-bond role recall 0.56
Burial
88%
Hydrophobic fit
70%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Excellent LE (-1.804 kcal/mol/HA) ✓ Good fit quality (FQ -12.43) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (88% SASA buried) ✓ Lipophilic contacts well-matched (70%) ✗ High strain energy (29.0 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)
Score
-23.446
kcal/mol
LE
-1.804
kcal/mol/HA
Fit Quality
-12.43
FQ (Leeson)
HAC
13
heavy atoms
MW
184
Da
LogP
-0.76
cLogP
Strain ΔE
29.0 kcal/mol
SASA buried
88%
Lipo contact
70% BSA apolar/total
SASA unbound
395 Ų
Apolar buried
245 Ų

Interaction summary

HB 11 HY 2 PI 3 CLASH 1

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 rank1.969Score-23.446
Inter norm-1.915Intra norm0.112
Top1000noExcludedno
Contacts14H-bonds11
Artifact reasongeometry warning; 5 clashes; 2 protein clashes; moderate strain Δ 29.0
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 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
Jaccard0.87RMSD-
HB strict5Strict recall0.42
HB same residue+role5HB role recall0.56
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
195 0.42525721923357807 -2.19582 -26.3873 7 13 0 0.00 0.00 - no Open
167 1.9693187943870207 -1.91512 -23.4463 11 14 13 0.93 0.56 - 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 -23.446kcal/mol
Ligand efficiency (LE) -1.8036kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -12.432
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 13HA

Physicochemical properties
Molecular weight 184.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -0.76
Lipinski: ≤ 5
Rotatable bonds 7

Conformational strain (MMFF94s)
Strain energy (ΔE) 28.96kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy -3.78kcal/mol
Minimised FF energy -32.74kcal/mol

SASA & burial

✓ computed
SASA (unbound) 395.3Ų
Total solvent-accessible surface area of free ligand
BSA total 347.8Ų
Buried surface area upon binding
BSA apolar 245.4Ų
Hydrophobic contacts buried
BSA polar 102.4Ų
Polar contacts buried
Fraction buried 88.0%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 70.5%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2037.9Ų
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 737.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)