FAIRMol

Z31076755

Pose ID 14097 Compound 2667 Pose 539

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 Z31076755
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 high Native strong SASA done
Strain ΔE
10.8 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 1.00, Jaccard 0.82, H-bond role recall 0.44
Burial
89%
Hydrophobic fit
60%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.160 kcal/mol/HA) ✓ Good fit quality (FQ -10.07) ✓ Strong H-bond network (7 bonds) ✓ Deep burial (89% SASA buried) ✓ Lipophilic contacts well-matched (60%) ✗ Moderate strain (10.8 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (8)
Score
-25.529
kcal/mol
LE
-1.160
kcal/mol/HA
Fit Quality
-10.07
FQ (Leeson)
HAC
22
heavy atoms
MW
347
Da
LogP
3.47
cLogP
Final rank
1.7416
rank score
Inter norm
-1.151
normalised
Contacts
17
H-bonds 8
Strain ΔE
10.8 kcal/mol
SASA buried
89%
Lipo contact
60% BSA apolar/total
SASA unbound
498 Ų
Apolar buried
266 Ų

Interaction summary

HBA 7 HY 4 PI 4 CLASH 2

HBD/HBA · H-bonds (geometric)
HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 5.

PI · π–π interactions
Native π–π recall is disabled because no explicit native π–π reference was stored.

HY · Hydrophobic contacts

CLASH · Clashes

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
Jaccard0.82RMSD-
HB strict4Strict recall0.33
HB same residue+role4HB role recall0.44
HB same residue4HB residue recall0.50

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
503 -0.412716455525595 -1.4097 -27.6491 1 15 0 0.00 0.00 - no Open
539 1.74159394392578 -1.15122 -25.5295 8 17 14 1.00 0.44 - no Current
517 2.6126169913137653 -1.21113 -26.8425 4 13 0 0.00 0.00 - no Open
520 3.4185448372354834 -1.32408 -28.697 12 13 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 -25.529kcal/mol
Ligand efficiency (LE) -1.1604kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.075
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 22HA

Physicochemical properties
Molecular weight 346.8Da
Lipinski: ≤ 500 Da
LogP (cLogP) 3.47
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 10.78kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 9.52kcal/mol
Minimised FF energy -1.26kcal/mol

SASA & burial

✓ computed
SASA (unbound) 498.3Ų
Total solvent-accessible surface area of free ligand
BSA total 442.8Ų
Buried surface area upon binding
BSA apolar 266.1Ų
Hydrophobic contacts buried
BSA polar 176.7Ų
Polar contacts buried
Fraction buried 88.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 60.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2027.2Ų
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 752.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)