FAIRMol

Z49606031

Pose ID 14178 Compound 988 Pose 620

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 Z49606031
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 medium Native strong SASA done
Strain ΔE
37.6 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.79, Jaccard 0.73, H-bond role recall 0.33
Burial
71%
Hydrophobic fit
64%
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 (-1.066 kcal/mol/HA) ✓ Good fit quality (FQ -10.06) ✓ Strong H-bond network (9 bonds) ✓ Deep burial (71% SASA buried) ✓ Lipophilic contacts well-matched (64%) ✗ Very high strain energy (37.6 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (12)
Score
-29.836
kcal/mol
LE
-1.066
kcal/mol/HA
Fit Quality
-10.06
FQ (Leeson)
HAC
28
heavy atoms
MW
403
Da
LogP
2.61
cLogP
Strain ΔE
37.6 kcal/mol
SASA buried
71%
Lipo contact
64% BSA apolar/total
SASA unbound
621 Ų
Apolar buried
281 Ų

Interaction summary

HB 9 HY 6 PI 2 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 rank2.655Score-29.836
Inter norm-0.867Intra norm-0.198
Top1000noExcludedno
Contacts12H-bonds9
Artifact reasongeometry warning; 12 clashes; 1 protein clash; high strain Δ 37.6
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 ARG113 GLY70 GLY74 HIS11 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 overlap11Native recall0.79
Jaccard0.73RMSD-
HB strict4Strict recall0.33
HB same residue+role3HB role recall0.33
HB same residue3HB residue recall0.38

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
608 0.28198169869884865 -0.85723 -23.1601 3 14 0 0.00 0.00 - no Open
591 0.9259440503290726 -1.08371 -28.7108 8 13 0 0.00 0.00 - no Open
606 1.8192507548808121 -1.04528 -29.0925 3 14 0 0.00 0.00 - no Open
613 2.2033316024264695 -0.9827 -35.251 7 16 0 0.00 0.00 - no Open
620 2.654583110640994 -0.867156 -29.8358 9 12 11 0.79 0.33 - no Current
610 2.660120191338177 -0.718352 -19.3503 8 10 0 0.00 0.00 - no Open
598 3.0805438009331887 -0.909389 -29.8286 6 18 0 0.00 0.00 - no Open
612 3.2185474535416136 -1.04492 -28.0502 8 17 0 0.00 0.00 - no Open
607 3.5827660316033643 -0.811178 -22.4444 7 13 0 0.00 0.00 - no Open
590 4.255366215778278 -1.056 -34.8672 6 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 -29.836kcal/mol
Ligand efficiency (LE) -1.0656kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.059
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 403.5Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.61
Lipinski: ≤ 5
Rotatable bonds 6

Conformational strain (MMFF94s)
Strain energy (ΔE) 37.61kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 39.51kcal/mol
Minimised FF energy 1.90kcal/mol

SASA & burial

✓ computed
SASA (unbound) 621.3Ų
Total solvent-accessible surface area of free ligand
BSA total 438.7Ų
Buried surface area upon binding
BSA apolar 280.6Ų
Hydrophobic contacts buried
BSA polar 158.1Ų
Polar contacts buried
Fraction buried 70.6%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 64.0%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2188.6Ų
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 745.7Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)