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 (-0.420 kcal/mol/HA) ✓ Good fit quality (FQ -4.20) ✓ Strong H-bond network (8 bonds) ✗ Very high strain energy (29.1 kcal/mol) ✗ Geometry warnings ℹ SASA not computed

Score

-14.268

kcal/mol

-0.420

kcal/mol/HA

Fit Quality

-4.20

FQ (Leeson)

HAC

heavy atoms

463

LogP

2.49

cLogP

Strain ΔE

29.1 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 29.1 kcal/mol

Interaction summary

Collapsible panels

H-bonds 8 Hydrophobic 24 π–π 2 Clashes 11 Severe clashes 2

Final rank	10.10781661221859	Score	-14.2679
Inter norm	-0.717401	Intra norm	0.297758
Top1000	no	Excluded	yes
Contacts	19	H-bonds	8
Artifact reason	excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 42.6
Residues	A:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;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	17	Native recall	0.81
Jaccard	0.74	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
2295	7.976746292991412	-0.852377	-23.2574	6	18	13	0.62	0.20	-	no	Open
1362	8.925522591017504	-0.725312	-13.8606	11	13	0	0.00	0.00	-	no	Open
2299	8.398711716189771	-0.733632	-22.0466	4	19	15	0.71	0.40	-	yes	Open
1366	8.933675757609002	-0.536391	-15.3595	6	17	0	0.00	0.00	-	yes	Open
2296	9.734976409270487	-0.716884	-16.4554	11	16	7	0.33	0.20	-	yes	Open
2297	10.10781661221859	-0.717401	-14.2679	8	19	17	0.81	0.40	-	yes	Current
2298	10.311950229167655	-0.850057	-27.0355	9	19	13	0.62	0.40	-	yes	Open
1361	10.427132919773856	-0.638504	-14.8085	13	17	0	0.00	0.00	-	yes	Open
1363	10.479627098128667	-0.669641	-11.0816	13	16	0	0.00	0.00	-	yes	Open
1360	10.700916255850332	-0.751369	-12.0227	8	19	0	0.00	0.00	-	yes	Open
1365	11.751986784324188	-0.851626	-25.6904	10	13	0	0.00	0.00	-	yes	Open
2294	12.001658807484736	-0.784603	-16.9086	8	18	8	0.38	0.40	-	yes	Open
1364	12.51440994390064	-0.569733	-8.23056	7	14	0	0.00	0.00	-	yes	Open
2293	12.665368397165075	-0.744692	-13.1149	7	20	16	0.76	0.60	-	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 -14.268kcal/mol

Ligand efficiency (LE) -0.4196kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -4.199

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

Heavy atom count 34HA

Physicochemical properties

Molecular weight 463.4Da

Lipinski: ≤ 500 Da

LogP (cLogP) 2.49

Lipinski: ≤ 5

Rotatable bonds 9

Conformational strain (MMFF94s)

Strain energy (ΔE) 29.15kcal/mol

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

Docked FF energy 92.94kcal/mol

Minimised FF energy 63.79kcal/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_MAC_18