FAIRMol

OHD_ACDS_29

Pose ID 14237 Compound 24 Pose 679

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 OHD_ACDS_29
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
7.1 kcal/mol
Protein clashes
1
Internal clashes
1
Native overlap
contact recall 1.00, Jaccard 0.74, H-bond role recall 0.33
Burial
83%
Hydrophobic fit
83%
Reason: no major geometry red flags detected
1 protein-contact clashes
Molecular report
Full metrics ↗
Promising Reasonable quality metrics. Warrants further investigation.
✓ Low conformational strain (7.1 kcal/mol) ✓ Excellent LE (-1.180 kcal/mol/HA) ✓ Good fit quality (FQ -10.73) ✓ Good H-bonds (5 bonds) ✓ Deep burial (83% SASA buried) ✓ Lipophilic contacts well-matched (83%) ✗ Geometry warnings ✗ Internal clashes (7)
Score
-29.499
kcal/mol
LE
-1.180
kcal/mol/HA
Fit Quality
-10.73
FQ (Leeson)
HAC
25
heavy atoms
MW
326
Da
LogP
2.77
cLogP
Strain ΔE
7.1 kcal/mol
SASA buried
83%
Lipo contact
83% BSA apolar/total
SASA unbound
580 Ų
Apolar buried
399 Ų

Interaction summary

HB 5 HY 8 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 rank2.557Score-29.499
Inter norm-1.220Intra norm0.040
Top1000noExcludedno
Contacts19H-bonds5
Artifact reasongeometry warning; 7 clashes; 2 protein clashes
Residues
ARG137 ARG141 ASN103 HIS102 HIS138 MET98 TYR94 ARG113 ASP10 ASP45 CYS69 GLY70 GLY72 GLY74 HIS11 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 overlap14Native recall1.00
Jaccard0.74RMSD-
HB strict3Strict recall0.25
HB same residue+role3HB role recall0.33
HB same residue2HB residue recall0.25

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
676 -0.2008936714302171 -1.43465 -34.8564 5 15 0 0.00 0.00 - no Open
660 0.46007232838639606 -1.02491 -26.2027 4 18 0 0.00 0.00 - no Open
678 0.8796915712031312 -1.01561 -23.9951 8 11 0 0.00 0.00 - no Open
665 1.228388032666358 -1.2817 -29.3257 5 19 0 0.00 0.00 - no Open
660 1.7403331477794532 -0.965961 -23.8553 5 10 0 0.00 0.00 - no Open
661 2.0730042543206704 -1.0933 -26.1437 3 20 0 0.00 0.00 - no Open
678 2.096965528731848 -1.2124 -29.932 7 19 0 0.00 0.00 - no Open
672 2.4180673824662544 -1.14541 -28.0703 5 15 0 0.00 0.00 - no Open
671 2.4771333975395495 -0.992363 -24.8643 4 16 0 0.00 0.00 - no Open
679 2.5572498642857204 -1.22014 -29.4993 5 19 14 1.00 0.33 - no Current
667 2.6594168436889833 -1.12471 -25.0382 7 19 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 -29.499kcal/mol
Ligand efficiency (LE) -1.1800kcal/mol/HA
Score / heavy atom count
Fit quality (FQ) -10.727
LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe
Heavy atom count 25HA

Physicochemical properties
Molecular weight 326.4Da
Lipinski: ≤ 500 Da
LogP (cLogP) 2.77
Lipinski: ≤ 5
Rotatable bonds 4

Conformational strain (MMFF94s)
Strain energy (ΔE) 7.09kcal/mol
< 5 good · 5–10 marginal · > 10 problematic
Docked FF energy 59.85kcal/mol
Minimised FF energy 52.76kcal/mol

SASA & burial

✓ computed
SASA (unbound) 579.9Ų
Total solvent-accessible surface area of free ligand
BSA total 482.4Ų
Buried surface area upon binding
BSA apolar 398.8Ų
Hydrophobic contacts buried
BSA polar 83.7Ų
Polar contacts buried
Fraction buried 83.2%
> 60 % indicates good pocket engagement
Lipophilic contact ratio 82.7%
BSA apolar / BSA total — high = hydrophobic driver
Δ Non-polar SASA -2177.7Ų
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 752.8Ų
Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)