FAIRMol

OHD_TB2021_75

Pose ID 13595 Compound 3083 Pose 37

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 OHD_TB2021_75
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
20.8 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 0.79, Jaccard 0.58, H-bond role recall 0.33
Burial
72%
Hydrophobic fit
84%
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 (-0.936 kcal/mol/HA) ✓ Good fit quality (FQ -8.84) ✓ Good H-bonds (5 bonds) ✓ Deep burial (72% SASA buried) ✓ Lipophilic contacts well-matched (84%) ✗ High strain energy (20.8 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (5) ✗ Internal clashes (9)
Score
-26.214
kcal/mol
LE
-0.936
kcal/mol/HA
Fit Quality
-8.84
FQ (Leeson)
HAC
28
heavy atoms
MW
369
Da
LogP
2.86
cLogP
Final rank
1.0268
rank score
Inter norm
-0.901
normalised
Contacts
16
H-bonds 6
Strain ΔE
20.8 kcal/mol
SASA buried
72%
Lipo contact
84% BSA apolar/total
SASA unbound
650 Ų
Apolar buried
396 Ų

Interaction summary

HBD 2 HBA 3 HY 3 PI 2 CLASH 1

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 overlap11Native recall0.79
Jaccard0.58RMSD-
HB strict3Strict recall0.25
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
39 0.2926143135980963 -1.11467 -31.7234 3 20 0 0.00 0.00 - no Open
69 0.9875579684309523 -0.781677 -18.8622 5 12 0 0.00 0.00 - no Open
37 1.026816980381705 -0.901056 -26.2142 6 16 11 0.79 0.33 - no Current
66 1.5219351344448833 -1.19323 -33.0077 4 16 0 0.00 0.00 - no Open
64 2.068825905927844 -0.72591 -19.4561 5 12 0 0.00 0.00 - no Open
35 2.8077876146014913 -1.10435 -25.9593 7 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 -26.214kcal/mol
Ligand efficiency (LE) -0.9362kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -8.838
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 28HA

Physicochemical properties
Molecular weight 369.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.86
Lipinski: ≤ 5
Rotatable bonds 3

Conformational strain (MMFF94s)
Strain energy (ΔE) 20.82kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 29.72kcal/mol
Minimised FF energy 8.90kcal/mol

SASA & burial

✓ computed
SASA (unbound) 650.0Ų
Total solvent-accessible surface area of free ligand
BSA total 471.2Ų
Buried surface area upon binding
BSA apolar 396.4Ų
Hydrophobic contacts buried
BSA polar 74.9Ų
Polar contacts buried
Fraction buried 72.5%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 84.1%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2257.1Ų
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 775.1Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)