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 NMT-TY0163

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

Weak or marginal quality

Binding strong Geometry medium Native strong SASA done

Strain ΔE

33.2 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.68, Jaccard 0.65, H-bond role recall 0.57

Burial

92%

Hydrophobic fit

48%

Reason: no major geometry red flags detected

1 protein-contact clashes

EcoTox / ADMET GDS: UNSAFE UL GreenDrugScore ML model

ECOscore

0.957

aquatic tox · BCF · biodeg.

GDS₃ (3-block)

0.617

ADMET + ECO + DL

ADMETscore (GDS)

0.617

absorption · distr. · metab.

DLscore

0.414

drug-likeness

P(SAFE)

0.12

GDS classification

ADMET alerts (in-silico)

hERG Low Ames Clear DILI Low

Molecular report

Full metrics ↗

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

✓ Excellent LE (-1.728 kcal/mol/HA) ✓ Good fit quality (FQ -13.15) ✓ Strong H-bond network (6 bonds) ✓ Deep burial (92% SASA buried) ✗ Very high strain energy (33.2 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (5)

Score

-27.649

kcal/mol

-1.728

kcal/mol/HA

Fit Quality

-13.15

FQ (Leeson)

HAC

heavy atoms

264

LogP

-0.85

cLogP

Final rank

3.3729

rank score

Inter norm

-1.812

normalised

Contacts

H-bonds 11

Strain ΔE

33.2 kcal/mol

SASA buried

92%

Lipo contact

48% BSA apolar/total

SASA unbound

408 Å²

Apolar buried

180 Å²

Interaction summary

HBD 2 HBA 4 PC 2 HY 1 PI 1 CLASH 1

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 5.

PC · Polar contacts (possible, no H geometry)

HBD?/HBA? — heavy-atom distance only, H geometry unavailable. May be real H-bonds.

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: permissive.

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	13	Native recall	0.68
Jaccard	0.65	RMSD	-
HB strict	4	Strict recall	0.44
HB same residue+role	4	HB role recall	0.57
HB same residue	4	HB residue recall	0.57

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
278	0.48958352663492644	-2.06382	-32.8502	9	9	0	0.00	0.00	-	no	Open
215	3.3729282380021046	-1.81155	-27.6486	11	14	13	0.68	0.57	-	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 -27.649kcal/mol

Ligand efficiency (LE) -1.7280kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -13.153

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

Heavy atom count 16HA

Physicochemical properties

Molecular weight 264.3Da

Lipinski: ≤ 500 Da

LogP (cLogP) -0.85

Lipinski: ≤ 5

Rotatable bonds 3

Conformational strain (MMFF94s)

Strain energy (ΔE) 33.16kcal/mol

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

Docked FF energy -108.43kcal/mol

Minimised FF energy -141.59kcal/mol

SASA & burial

✓ computed

SASA (unbound) 408.1Å²

Total solvent-accessible surface area of free ligand

BSA total 373.7Å²

Buried surface area upon binding

BSA apolar 179.9Å²

Hydrophobic contacts buried

BSA polar 193.8Å²

Polar contacts buried

Fraction buried 91.6%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 48.1%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -2280.8Å²

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 1375.5Å²

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