Docking pose detail

Molecular metrics status: done

Cached molecular metrics are available for this pose.

Metrics cached · SASA missing

py3Dmol interaction viewer

Left: interactive complex viewer. Right: clickable PLIP-like interaction summary. Clicking an interaction thickens and highlights it in the 3D view.

Strict H-bonds Permissive H-bonds

Molecular report

Full metrics ↗

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

✓ Excellent LE (-0.579 kcal/mol/HA) ✓ Good fit quality (FQ -5.97) ✓ Strong H-bond network (8 bonds) ✗ Very high strain energy (30.2 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-22.018

kcal/mol

-0.579

kcal/mol/HA

Fit Quality

-5.97

FQ (Leeson)

HAC

heavy atoms

582

LogP

2.48

cLogP

Strain ΔE

30.2 kcal/mol

SASA buried

computing…

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: excellent

Geometry reliability: low

Reason: geometry warning, clashes, strain 30.2 kcal/mol

Interaction summary

Collapsible panels

H-bonds 8 Hydrophobic 24 π–π 3 Clashes 19 Severe clashes 1

Final rank	10.346358495330081	Score	-22.0177
Inter norm	-0.674735	Intra norm	0.0953208
Top1000	no	Excluded	yes
Contacts	20	H-bonds	8
Artifact reason	excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 29.7
Residues	A:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE180;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9

Protein summary

200 residues

Protein target	T02	Atoms	3128
Residues	200	Chains	2
Residue summary	LYS:374; LEU:361; GLU:240; VAL:224; ARG:192; PHE:180; ILE:171; PRO:168; ASN:140; SER:132; TYR:126; GLN:119; ASP:108; MET:102; THR:98; GLY:91

Native ligand reference

★ reference

Interaction fingerprint calculated directly from the uploaded native ligand without docking. Current H-bond mode: strict.

Name	5SD8	Contacts	21
Pose	Open native pose	H-bonds	5
IFP residues	A:ALA10; A:ASN65; A:ASP22; A:GLN36; A:GLU31; A:GLY117; A:GLY21; A:ILE61; A:ILE8; A:LEU23; A:LEU68; A:NAP201; A:PHE32; A:PHE35; A:PRO62; A:SER60; A:THR137; A:THR57; A:TYR122; A:VAL116; A:VAL9
Current overlap	16	Native recall	0.76
Jaccard	0.64	RMSD	-
H-bond strict	2	Strict recall	0.40
H-bond same residue+role	2	Role recall	0.40
H-bond same residue	2	Residue recall	0.40

Hydrogen bonds

Mode: strict. Count shows atom-level H-bonds; unique residues in summary: 0.

π–π interactions

Native π–π recall is disabled because no explicit native π–π reference was stored.

Hydrophobic contacts

Clashes

All stored poses for this docking hit

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB role recall	RMSD	Excluded
161	7.23960713316425	-0.656578	-23.4604	2	17	14	0.67	0.00	-	no	Open
165	10.441123228077426	-0.484519	-15.7036	3	16	0	0.00	0.00	-	no	Open
166	8.119125680636602	-0.558987	-21.7493	3	17	0	0.00	0.00	-	yes	Open
167	9.944600610428896	-0.491306	-18.6782	3	16	0	0.00	0.00	-	yes	Open
162	10.346358495330081	-0.674735	-22.0177	8	20	16	0.76	0.40	-	yes	Current
164	11.037987822317847	-0.548432	-20.3929	3	14	0	0.00	0.00	-	yes	Open

Molecular metrics

FreeSASA-based burial, strain energy (MMFF94s), ligand efficiency and fit quality for this docking pose.

✓ Metrics available

Scoring & efficiency

Docking score -22.018kcal/mol

Ligand efficiency (LE) -0.5794kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -5.973

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

Heavy atom count 38HA

Physicochemical properties

Molecular weight 582.5Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.48

Lipinski: ≤ 5

Rotatable bonds 7

Conformational strain (MMFF94s)

Strain energy (ΔE) 30.24kcal/mol

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

Docked FF energy 152.04kcal/mol

Minimised FF energy 121.80kcal/mol

SASA & burial (FreeSASA)

not yet run

SASA has not been computed yet for this pose. Queue a background recompute to populate FreeSASA burial metrics without blocking the page.

OHD_Babesia_53