Docking pose detail

Molecular metrics status: done

RDKit SASA-based burial metrics are cached.

SASA cached

T18

T. brucei TR (Mepacrine binding site (MBS, site 1)) T. brucei Mepacrine binding site (MBS, site 1)

Ligand OHD_TB2022_10

PDB6RB5↗

3D complex viewer

Strict H-bonds Permissive H-bonds

Viewer legend

Protein receptor

Pocket residues

Cofactor context

Docked ligand

Overall assessment

Reject SASA cached

Promising but geometrically suspicious

Binding strong Geometry low Native strong SASA done

Strain ΔE

44.4 kcal/mol

Protein clashes

Internal clashes

Native overlap

contact recall 0.77, Jaccard 0.56

Burial

70%

Hydrophobic fit

85%

Reason: strain 44.4 kcal/mol

strain ΔE 44.4 kcal/mol 3 protein-contact clashes 3 intramolecular clashes

EcoTox / ADMET In-silico prediction only

Fish LC₅₀

Not classified (>100 mg/L)

Daphnia EC₅₀

Not classified (>100 mg/L)

Algae IC₅₀

Not classified (>100 mg/L)

Bioaccum.

Not B (BCF≤2000)

Persistent

ADMET alerts (in-silico)

hERG Medium Ames Clear DILI Low

Molecular report

Full metrics ↗

Reject Multiple quality flags — this pose should be deprioritised or discarded.

✓ Excellent LE (-0.714 kcal/mol/HA) ✓ Good fit quality (FQ -7.03) ✓ Deep burial (70% SASA buried) ✓ Lipophilic contacts well-matched (85%) ✗ Extreme strain energy (44.4 kcal/mol) ✗ Geometry warnings ✗ Many internal clashes (15)

Score

-22.862

kcal/mol

-0.714

kcal/mol/HA

Fit Quality

-7.03

FQ (Leeson)

HAC

heavy atoms

438

LogP

2.13

cLogP

Final rank

2.9084

rank score

Inter norm

-0.710

normalised

Contacts

H-bonds 3

Strain ΔE

44.4 kcal/mol

SASA buried

70%

Lipo contact

85% BSA apolar/total

SASA unbound

763 Å²

Apolar buried

454 Å²

Interaction summary

HBD 1 HBA 1 HY 7 PI 3 CLASH 3

HBD/HBA · H-bonds (geometric)

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

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	6RB5	Contacts	13
Pose	Open native pose	HB	0
IFP residues	ASP116 GLU18 GLY112 ILE106 LEU17 MET113 SER109 THR117 THR335 TRP21 TYR110 VAL53 VAL58
Current overlap	10	Native recall	0.77
Jaccard	0.56	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	T18	Atoms	7550
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
55	2.908360880027004	-0.710288	-22.8622	3	15	10	0.77	-	-	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 -22.862kcal/mol

Ligand efficiency (LE) -0.7144kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -7.026

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

Heavy atom count 32HA

Physicochemical properties

Molecular weight 437.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.13

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 44.39kcal/mol

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

Docked FF energy 40.11kcal/mol

Minimised FF energy -4.29kcal/mol

SASA & burial

✓ computed

SASA (unbound) 763.5Å²

Total solvent-accessible surface area of free ligand

BSA total 534.9Å²

Buried surface area upon binding

BSA apolar 454.0Å²

Hydrophobic contacts buried

BSA polar 80.8Å²

Polar contacts buried

Fraction buried 70.1%

> 60 % indicates good pocket engagement

Lipophilic contact ratio 84.9%

BSA apolar / BSA total — high = hydrophobic driver

Δ Non-polar SASA -3272.7Å²

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 1459.9Å²

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