FAIRMol

OHD_MAC_40

Pose ID 13921 Compound 1803 Pose 363

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_MAC_40
PDB3K7O↗

3D complex viewer

Strict H-bonds Permissive H-bonds
Viewer legend
Protein receptor
Pocket residues
Cofactor context
Docked ligand
Overall assessment
Reject SASA cached
Likely artefact or unreliable pose
Binding strong Geometry high Native strong SASA done
Strain ΔE
25.2 kcal/mol
Protein clashes
2
Internal clashes
2
Native overlap
contact recall 0.93, Jaccard 0.81, H-bond role recall 0.56
Burial
80%
Hydrophobic fit
78%
Reason: no major geometry red flags detected
2 protein-contact clashes
Molecular report
Full metrics ↗
Reject Multiple quality flags — this pose should be deprioritised or discarded.
✓ Excellent LE (-1.196 kcal/mol/HA) ✓ Good fit quality (FQ -10.01) ✓ Strong H-bond network (11 bonds) ✓ Deep burial (80% SASA buried) ✓ Lipophilic contacts well-matched (78%) ✗ High strain energy (25.2 kcal/mol) ✗ Geometry warnings ✗ Protein-contact clashes (9) ✗ Many internal clashes (10)
Score
-23.919
kcal/mol
LE
-1.196
kcal/mol/HA
Fit Quality
-10.01
FQ (Leeson)
HAC
20
heavy atoms
MW
288
Da
LogP
2.10
cLogP
Strain ΔE
25.2 kcal/mol
SASA buried
80%
Lipo contact
78% BSA apolar/total
SASA unbound
487 Ų
Apolar buried
304 Ų

Interaction summary

HB 11 HY 4 PI 5 CLASH 2

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 rank1.344Score-23.919
Inter norm-1.298Intra norm0.102
Top1000noExcludedno
Contacts15H-bonds11
Artifact reasongeometry warning; 10 clashes; 9 protein contact clashes; moderate strain Δ 25.2
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 CYS69 GLY70 GLY72 GLY74 HIS11 ILE73 MET75 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 overlap13Native recall0.93
Jaccard0.81RMSD-
HB strict5Strict recall0.42
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
325 -0.10428595609459916 -1.68872 -28.4343 9 12 0 0.00 0.00 - no Open
350 -0.0963843955944399 -1.78689 -30.3088 12 14 0 0.00 0.00 - no Open
363 1.3439081342437835 -1.29835 -23.9185 11 15 13 0.93 0.56 - no Current
362 1.431244116340667 -1.3278 -15.4369 4 11 0 0.00 0.00 - no Open
347 2.241481366072418 -1.23563 -23.4445 7 18 0 0.00 0.00 - no Open
407 5.0763467381444825 -1.14673 -21.003 13 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 -23.919kcal/mol
Ligand efficiency (LE) -1.1959kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.008
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 20HA

Physicochemical properties
Molecular weight 287.7Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.10
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 25.18kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 92.75kcal/mol
Minimised FF energy 67.56kcal/mol

SASA & burial

✓ computed
SASA (unbound) 486.7Ų
Total solvent-accessible surface area of free ligand
BSA total 390.3Ų
Buried surface area upon binding
BSA apolar 303.7Ų
Hydrophobic contacts buried
BSA polar 86.6Ų
Polar contacts buried
Fraction buried 80.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 77.8%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2075.3Ų
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 804.5Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)