FAIRMol

Z49641947

Pose ID 14224 Compound 4139 Pose 666

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 Z49641947
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
26.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.86, Jaccard 0.75, H-bond role recall 0.33
Burial
77%
Hydrophobic fit
77%
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 (-0.990 kcal/mol/HA) ✓ Good fit quality (FQ -9.24) ✓ Strong H-bond network (10 bonds) ✓ Deep burial (77% SASA buried) ✓ Lipophilic contacts well-matched (77%) ✗ High strain energy (26.8 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (16)
Score
-26.729
kcal/mol
LE
-0.990
kcal/mol/HA
Fit Quality
-9.24
FQ (Leeson)
HAC
27
heavy atoms
MW
372
Da
LogP
5.09
cLogP
Strain ΔE
26.8 kcal/mol
SASA buried
77%
Lipo contact
77% BSA apolar/total
SASA unbound
630 Ų
Apolar buried
376 Ų

Interaction summary

HB 10 HY 13 PI 3 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 rank3.462Score-26.729
Inter norm-0.998Intra norm0.008
Top1000noExcludedno
Contacts14H-bonds10
Artifact reasongeometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 26.8
Residues
ARG137 ARG141 ASN103 HIS102 ARG113 CYS69 GLY70 GLY74 HIS11 ILE73 PRO12 SER43 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 overlap12Native recall0.86
Jaccard0.75RMSD-
HB strict5Strict recall0.42
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
647 2.404673108642506 -0.878391 -23.9425 5 11 0 0.00 0.00 - no Open
666 3.461997168903399 -0.997911 -26.729 10 14 12 0.86 0.33 - 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 -26.729kcal/mol
Ligand efficiency (LE) -0.9900kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -9.236
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 27HA

Physicochemical properties
Molecular weight 372.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 5.09
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 26.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 120.74kcal/mol
Minimised FF energy 93.92kcal/mol

SASA & burial

✓ computed
SASA (unbound) 630.0Ų
Total solvent-accessible surface area of free ligand
BSA total 486.8Ų
Buried surface area upon binding
BSA apolar 376.1Ų
Hydrophobic contacts buried
BSA polar 110.7Ų
Polar contacts buried
Fraction buried 77.3%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.3%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2232.7Ų
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 766.2Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)