Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T13

T. brucei ODC (Active site) T. brucei Active site

Ligand KB_chagas_43

PDB1F3T↗

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Weak SASA cached

Promising but geometrically suspicious

Binding strong Geometry low Native strong SASA done

Strain ΔE

27.7 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.89, Jaccard 0.68, H-bond role recall 0.71

Burial

82%

Hydrophobic fit

89%

Reason: 9 protein-contact clashes, 9 internal clashes

9 protein-contact clashes 9 intramolecular clashes

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Cat. 2 — Toxic (1–10 mg/L)

Daphnia EC₅₀

Cat. 2 — Toxic (1–10 mg/L)

Algae IC₅₀

Cat. 2 — Toxic (1–10 mg/L)

Bioaccum.

Not B (BCF≤2000)

Persistent

ADMET alerts (in-silico)

hERG Medium Ames Clear DILI Low

Molecular report

Full metrics ↗

Weak Marginal quality. Consider only alongside better-scoring alternatives.

✓ Excellent LE (-1.011 kcal/mol/HA) ✓ Good fit quality (FQ -9.85) ✓ Strong H-bond network (8 bonds) ✓ Deep burial (82% SASA buried) ✓ Lipophilic contacts well-matched (89%) ✗ High strain energy (27.7 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (10)

Score

-31.354

kcal/mol

-1.011

kcal/mol/HA

Fit Quality

-9.85

FQ (Leeson)

HAC

heavy atoms

414

LogP

3.70

cLogP

Final rank

4.6616

rank score

Inter norm

-1.129

normalised

Contacts

H-bonds 10

Strain ΔE

27.7 kcal/mol

SASA buried

82%

Lipo contact

89% BSA apolar/total

SASA unbound

702 Å²

Apolar buried

515 Å²

Interaction summary

HBD 2 HBA 6 HY 5 PI 3 CLASH 9

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: strict. Residues: 6.

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.

Name	1F3T	Contacts	19
Pose	Open native pose	HB	0
IFP residues	ALA111 ALA67 ARG154 ARG277 ASP332 ASP88 CYS70 GLU274 GLY236 GLY237 GLY276 HIS197 LYS69 PHE238 PRO275 SER200 TYR278 TYR331 TYR389
Current overlap	17	Native recall	0.89
Jaccard	0.68	RMSD	-
HB strict	6	Strict recall	0.67
HB same residue+role	5	HB role recall	0.71
HB same residue	5	HB residue recall	0.71

Protein summary

411 residues

Protein target	T13	Atoms	6340
Residues	411	Chains	1
Residue summary	VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
169	0.3409103823226111	-1.12149	-33.9701	4	17	0	0.00	0.00	-	no	Open
102	4.661609131043884	-1.12925	-31.3536	10	23	17	0.89	0.71	-	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 -31.354kcal/mol

Ligand efficiency (LE) -1.0114kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -9.853

LE / (0.072 + 0.95/HAC) — Leeson & Springthorpe

Heavy atom count 31HA

Physicochemical properties

Molecular weight 413.6Da

Lipinski: ≤ 500 Da

LogP (cLogP) 3.70

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 27.67kcal/mol

< 5 good · 5–10 marginal · > 10 problematic

Docked FF energy 163.05kcal/mol

Minimised FF energy 135.38kcal/mol

SASA & burial

✓ computed

SASA (unbound) 701.8Å²

Total solvent-accessible surface area of free ligand

BSA total 579.1Å²

Buried surface area upon binding

BSA apolar 514.7Å²

Hydrophobic contacts buried

BSA polar 64.4Å²

Polar contacts buried

Fraction buried 82.5%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 88.9%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2707.1Å²

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 3461.2Å²

Non-polar SASA of receptor alone (VdW proxy, nonpolar atoms only)

Complex non-polar SASA 1378.9Å²

Non-polar SASA of full complex (VdW proxy, nonpolar atoms only)