FAIRMol

Z57183373

Pose ID 14031 Compound 509 Pose 473

DB fairmolDocking 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 Z57183373
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
11.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.86, Jaccard 0.75, H-bond role recall 0.56
Burial
83%
Hydrophobic fit
69%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Excellent LE (-1.358 kcal/mol/HA) ✓ Good fit quality (FQ -11.59) ✓ Strong H-bond network (12 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (69%) ✗ Moderate strain (11.1 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)
Score
-28.522
kcal/mol
LE
-1.358
kcal/mol/HA
Fit Quality
-11.59
FQ (Leeson)
HAC
21
heavy atoms
MW
286
Da
LogP
2.28
cLogP
Strain ΔE
11.1 kcal/mol
SASA buried
83%
Lipo contact
69% BSA apolar/total
SASA unbound
476 Ų
Apolar buried
272 Ų

Interaction summary

HB 12 HY 5 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 rank2.991Score-28.522
Inter norm-1.353Intra norm-0.006
Top1000noExcludedno
Contacts14H-bonds12
Artifact reasongeometry warning; 9 clashes; 2 protein clashes
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 ARG113 CYS69 GLY70 GLY72 GLY74 ILE73 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 overlap12Native recall0.86
Jaccard0.75RMSD-
HB strict6Strict recall0.50
HB same residue+role5HB role recall0.56
HB same residue6HB residue recall0.75

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
432 1.222860932044016 -1.53558 -29.3424 10 17 0 0.00 0.00 - no Open
507 2.8658798137281876 -1.3035 -24.8475 6 17 0 0.00 0.00 - no Open
464 2.896089366624946 -1.21353 -24.2204 8 14 0 0.00 0.00 - no Open
473 2.991356188843517 -1.35257 -28.5222 12 14 12 0.86 0.56 - no Current
447 3.4604292682728732 -1.15154 -23.9773 9 11 0 0.00 0.00 - no Open
446 3.547725783304717 -1.35351 -28.2583 6 16 0 0.00 0.00 - no Open
533 3.728277754062 -1.13114 -23.4955 8 12 0 0.00 0.00 - no Open
418 3.7308293894761544 -1.61054 -34.097 11 12 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 -28.522kcal/mol
Ligand efficiency (LE) -1.3582kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -11.585
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 21HA

Physicochemical properties
Molecular weight 286.2Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.28
Lipinski: ≤ 5
Rotatable bonds 5

Conformational strain (MMFF94s)
Strain energy (ΔE) 11.05kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 79.31kcal/mol
Minimised FF energy 68.26kcal/mol

SASA & burial

✓ computed
SASA (unbound) 476.2Ų
Total solvent-accessible surface area of free ligand
BSA total 394.2Ų
Buried surface area upon binding
BSA apolar 271.6Ų
Hydrophobic contacts buried
BSA polar 122.5Ų
Polar contacts buried
Fraction buried 82.8%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 68.9%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2055.4Ų
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 756.0Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)