FAIRMol

Z2940609369

Pose ID 14113 Compound 20 Pose 555

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 Z2940609369
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
7.7 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.86, Jaccard 0.75, H-bond role recall 0.44
Burial
83%
Hydrophobic fit
80%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Weak Marginal quality. Consider only alongside better-scoring alternatives.
✓ Low conformational strain (7.7 kcal/mol) ✓ Excellent LE (-1.337 kcal/mol/HA) ✓ Good fit quality (FQ -11.19) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (80%) ✗ Geometry warnings ✗ Protein-contact clashes (8) ✗ Internal clashes (9)
Score
-26.743
kcal/mol
LE
-1.337
kcal/mol/HA
Fit Quality
-11.19
FQ (Leeson)
HAC
20
heavy atoms
MW
271
Da
LogP
2.23
cLogP
Strain ΔE
7.7 kcal/mol
SASA buried
83%
Lipo contact
80% BSA apolar/total
SASA unbound
496 Ų
Apolar buried
327 Ų

Interaction summary

HB 8 HY 7 PI 3 CLASH 2
Final rank0.997Score-26.743
Inter norm-1.395Intra norm0.058
Top1000noExcludedno
Contacts14H-bonds8
Artifact reasongeometry warning; 9 clashes; 8 protein contact clashes
Residues
ARG137 ARG141 ASN103 HIS102 ARG113 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 overlap12Native recall0.86
Jaccard0.75RMSD-
HB strict5Strict recall0.42
HB same residue+role4HB role recall0.44
HB same residue4HB residue recall0.50

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
570 0.36221639848341225 -1.44428 -25.7899 9 16 0 0.00 0.00 - no Open
555 0.9966439686344458 -1.39502 -26.7432 8 14 12 0.86 0.44 - no Current
547 1.7079919541385997 -0.945498 -16.0254 5 8 0 0.00 0.00 - no Open
585 1.8516416955895088 -1.20305 -19.9662 6 14 0 0.00 0.00 - no Open
560 2.3795241040214337 -1.20991 -20.2891 6 14 0 0.00 0.00 - no Open
530 3.2399702324338877 -1.18486 -22.077 5 18 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 -26.743kcal/mol
Ligand efficiency (LE) -1.3372kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.190
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 20HA

Physicochemical properties
Molecular weight 271.3Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.23
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 7.66kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 64.84kcal/mol
Minimised FF energy 57.18kcal/mol

SASA & burial

✓ computed
SASA (unbound) 495.9Ų
Total solvent-accessible surface area of free ligand
BSA total 410.9Ų
Buried surface area upon binding
BSA apolar 327.4Ų
Hydrophobic contacts buried
BSA polar 83.5Ų
Polar contacts buried
Fraction buried 82.9%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 79.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2147.9Ų
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 736.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)