FAIRMol

ulfkktlib_1030

Pose ID 13697 Compound 2754 Pose 139

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_1030
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
45.7 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.93, H-bond role recall 0.56
Burial
86%
Hydrophobic fit
62%
Reason: strain 45.7 kcal/mol
strain ΔE 45.7 kcal/mol 1 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.203 kcal/mol/HA) ✓ Good fit quality (FQ -9.86) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (86% SASA buried) ✓ Lipophilic contacts well-matched (62%) ✗ Extreme strain energy (45.7 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (6)
Score
-22.865
kcal/mol
LE
-1.203
kcal/mol/HA
Fit Quality
-9.86
FQ (Leeson)
HAC
19
heavy atoms
MW
270
Da
LogP
-2.77
cLogP
Strain ΔE
45.7 kcal/mol
SASA buried
86%
Lipo contact
62% BSA apolar/total
SASA unbound
453 Ų
Apolar buried
243 Ų

Interaction summary

HB 11 HY 5 PI 3 CLASH 1
Final rank1.789Score-22.865
Inter norm-1.434Intra norm0.230
Top1000noExcludedno
Contacts15H-bonds11
Artifact reasongeometry warning; 6 clashes; 1 protein clash; high strain Δ 45.7
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 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 overlap14Native recall1.00
Jaccard0.93RMSD-
HB strict6Strict recall0.50
HB same residue+role5HB role recall0.56
HB same residue5HB residue recall0.62

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
165 0.5237915164585943 -1.81857 -30.9399 8 12 0 0.00 0.00 - no Open
139 1.7889759098987879 -1.43382 -22.865 11 15 14 1.00 0.56 - no Current
120 4.736246694260704 -1.28581 -18.3183 15 17 0 0.00 0.00 - no Open
172 5.887796265338407 -1.75872 -32.4153 16 16 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 -22.865kcal/mol
Ligand efficiency (LE) -1.2034kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.864
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 19HA

Physicochemical properties
Molecular weight 270.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) -2.77
Lipinski: ≤ 5
Rotatable bonds 10

Conformational strain (MMFF94s)
Strain energy (ΔE) 45.72kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 128.00kcal/mol
Minimised FF energy 82.28kcal/mol

SASA & burial

✓ computed
SASA (unbound) 453.2Ų
Total solvent-accessible surface area of free ligand
BSA total 390.0Ų
Buried surface area upon binding
BSA apolar 243.0Ų
Hydrophobic contacts buried
BSA polar 147.1Ų
Polar contacts buried
Fraction buried 86.1%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 62.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2015.3Ų
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 752.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)