Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T16

T. brucei TR (Dimer interface (site 2)) T. brucei Dimer interface (site 2)

Ligand OHD_ACDS_31

PDB6RB5↗

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 mixed SASA done

Strain ΔE

15.3 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.42, Jaccard 0.28

Burial

61%

Hydrophobic fit

99%

Reason: no major geometry red flags detected

1 protein-contact clashes 60% of hydrophobic surface is solvent-exposed (12/20 atoms). Large non-polar area without protein contacts incurs a desolvation penalty and will reduce binding affinity. Consider truncating or replacing the exposed fragment.

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 High Ames Clear DILI Risk

Molecular report

Full metrics ↗

Promising Reasonable quality metrics. Warrants further investigation.

✓ Excellent LE (-0.849 kcal/mol/HA) ✓ Good fit quality (FQ -7.72) ✓ Good burial (61% SASA buried) ✓ Lipophilic contacts well-matched (99%) ✗ Moderate strain (15.3 kcal/mol) ✗ Geometry warnings ✗ Internal clashes (9)

Score

-21.224

kcal/mol

-0.849

kcal/mol/HA

Fit Quality

-7.72

FQ (Leeson)

HAC

heavy atoms

462

LogP

4.57

cLogP

Final rank

2.8993

rank score

Inter norm

-0.915

normalised

Contacts

H-bonds 2

Strain ΔE

15.3 kcal/mol

SASA buried

61%

Lipo contact

99% BSA apolar/total

SASA unbound

619 Å²

Apolar buried

376 Å²

Interaction summary

HBD 2 HY 3 PI 0 CLASH 1

HBD/HBA · H-bonds (geometric)

HBD = ligand donates H · HBA = ligand accepts H · ~ = weak (≥110°). Mode: permissive. Residues: 2.

PI · π–π interactions

No pi · π–π interactions detected for this pose.

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	6RB5	Contacts	12
Pose	Open native pose	HB	0
IFP residues	ALA90 ARG74 GLY85 LEU73 LYS89 MET70 PHE83 PRO212 PRO213 SER86 SER87 VAL88
Current overlap	5	Native recall	0.42
Jaccard	0.28	RMSD	-
HB strict	0	Strict recall	-
HB same residue+role	0	HB role recall	-
HB same residue	0	HB residue recall	-

Protein summary

493 residues

Protein target	T16	Atoms	7551
Residues	493	Chains	1
Residue summary	VAL:768; LYS:704; LEU:703; ILE:532; GLU:450; THR:434; ARG:408; PHE:400; ALA:390; ASN:350; PRO:350; GLY:336; SER:319; TYR:294; ASP:276; MET:221

Receptor context

1 kept / 0 excluded

Receptor context filtering: interactions and SASA are computed against protein atoms plus allowed cofactors/ions. Native ligand-like HETATM partners are excluded from scoring.

Kept context 1 Excluded HETATM 0

Kept cofactors / ions

A:FAD501

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	CT	CT overlap	CT recall	HB role rec.	RMSD	Excluded
669	0.46365429807073194	-0.98853	-22.2171	3	13	0	0.00	-	-	no	Open
662	1.244850422918611	-1.07789	-25.1066	1	20	0	0.00	-	-	no	Open
661	2.8992653016005714	-0.914719	-21.2242	2	11	5	0.42	-	-	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 -21.224kcal/mol

Ligand efficiency (LE) -0.8490kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.718

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

Heavy atom count 25HA

Physicochemical properties

Molecular weight 462.2Da

Lipinski: ≤ 500 Da

LogP (cLogP) 4.57

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 15.26kcal/mol

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

Docked FF energy 66.32kcal/mol

Minimised FF energy 51.06kcal/mol

SASA & burial

✓ computed

SASA (unbound) 619.3Å²

Total solvent-accessible surface area of free ligand

BSA total 379.5Å²

Buried surface area upon binding

BSA apolar 376.2Å²

Hydrophobic contacts buried

BSA polar 3.3Å²

Polar contacts buried

Fraction buried 61.3%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 99.1%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3140.0Å²

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 4076.6Å²

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

Complex non-polar SASA 1552.4Å²

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