FAIRMol

Z29467292

Pose ID 14218 Compound 1916 Pose 660

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 Z29467292
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 medium Native strong SASA done
Strain ΔE
11.9 kcal/mol
Protein clashes
4
Internal clashes
4
Native overlap
contact recall 0.79, Jaccard 0.65, H-bond role recall 0.67
Burial
75%
Hydrophobic fit
63%
Reason: no major geometry red flags detected
4 protein-contact clashes 4 intramolecular clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.031 kcal/mol/HA) ✓ Good fit quality (FQ -9.37) ✓ Strong H-bond network (14 bonds) ✓ Deep burial (75% SASA buried) ✓ Lipophilic contacts well-matched (63%) ✗ Moderate strain (11.9 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-25.776
kcal/mol
LE
-1.031
kcal/mol/HA
Fit Quality
-9.37
FQ (Leeson)
HAC
25
heavy atoms
MW
349
Da
LogP
2.43
cLogP
Strain ΔE
11.9 kcal/mol
SASA buried
75%
Lipo contact
63% BSA apolar/total
SASA unbound
584 Ų
Apolar buried
276 Ų

Interaction summary

HB 14 HY 2 PI 3 CLASH 4
Final rank4.603Score-25.776
Inter norm-1.027Intra norm-0.004
Top1000noExcludedno
Contacts14H-bonds14
Artifact reasongeometry warning; 9 clashes; 3 protein clashes
Residues
ARG137 ARG141 ASN103 HIS102 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 MET75 SER43 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 overlap11Native recall0.79
Jaccard0.65RMSD-
HB strict9Strict recall0.75
HB same residue+role6HB role recall0.67
HB same residue6HB residue recall0.75

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
655 2.297298822677387 -1.11574 -21.8348 16 18 0 0.00 0.00 - no Open
647 2.664669471635406 -1.03291 -32.3238 3 12 0 0.00 0.00 - no Open
630 3.413208291730832 -1.06105 -23.2911 9 12 0 0.00 0.00 - no Open
647 3.4491358016340006 -1.13398 -28.6141 10 14 0 0.00 0.00 - no Open
637 4.194231666647193 -1.27092 -24.8645 8 12 0 0.00 0.00 - no Open
649 4.214149267054125 -0.836819 -15.4094 10 9 0 0.00 0.00 - no Open
660 4.602546806562358 -1.02704 -25.7758 14 14 11 0.79 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 -25.776kcal/mol
Ligand efficiency (LE) -1.0310kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.373
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 349.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.43
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.95kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 34.77kcal/mol
Minimised FF energy 22.83kcal/mol

SASA & burial

✓ computed
SASA (unbound) 583.7Ų
Total solvent-accessible surface area of free ligand
BSA total 436.5Ų
Buried surface area upon binding
BSA apolar 275.8Ų
Hydrophobic contacts buried
BSA polar 160.7Ų
Polar contacts buried
Fraction buried 74.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 63.2%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2121.6Ų
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 746.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)