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 (-1.054 kcal/mol/HA) ✓ Good fit quality (FQ -9.15) ✓ Good H-bonds (4 bonds) ✗ Very high strain energy (75.3 kcal/mol) ✗ Geometry warnings ✗ Protein contact clashes ℹ SASA not computed

Score

-23.197

kcal/mol

-1.054

kcal/mol/HA

Fit Quality

-9.15

FQ (Leeson)

HAC

heavy atoms

313

LogP

-1.87

cLogP

Strain ΔE

75.3 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, protein contact clashes, strain 75.3 kcal/mol

Interaction summary

Collapsible panels

H-bonds 4 Hydrophobic 18 π–π 1 Clashes 3 Severe clashes 0

Final rank	5.560789032217963	Score	-23.1974
Inter norm	-0.951949	Intra norm	-0.102479
Top1000	no	Excluded	no
Contacts	20	H-bonds	4
Artifact reason	geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 76.0
Residues	A:ALA34;A:ASP54;A:GLY161;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:SER89;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33

Protein summary

223 residues

Protein target	T06	Atoms	3452
Residues	223	Chains	1
Residue summary	ARG:408; VAL:352; LYS:308; LEU:304; PRO:238; ILE:209; GLU:195; THR:182; SER:176; ALA:160; PHE:140; ASN:126; GLY:126; ASP:108; GLN:85; NDP:74

Native ligand reference

★ reference

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

Name	8RHT	Contacts	21
Pose	Open native pose	H-bonds	6
IFP residues	A:ALA34; A:ASP54; A:HIS182; A:ILE160; A:ILE47; A:LEU90; A:LEU97; A:MET55; A:NDP301; A:PHE233; A:PHE58; A:PHE94; A:PRO91; A:SER89; A:THR184; A:THR86; A:TRP49; A:TYR166; A:TYR57; A:VAL32; A:VAL33
Current overlap	19	Native recall	0.90
Jaccard	0.86	RMSD	-
H-bond strict	2	Strict recall	0.40
H-bond same residue+role	2	Role recall	0.50
H-bond same residue	2	Residue recall	0.50

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
644	5.560789032217963	-0.951949	-23.1974	4	20	19	0.90	0.50	-	no	Current
643	5.804658650888118	-0.907501	-19.5097	2	19	19	0.90	0.25	-	no	Open
648	5.846522083739478	-0.883451	-24.0331	5	18	18	0.86	0.50	-	no	Open
651	52.200179294313685	-0.948242	-22.2956	5	18	18	0.86	0.75	-	no	Open
654	52.63145694971708	-0.827724	-25.7708	5	17	17	0.81	0.50	-	no	Open
639	53.139949293421815	-0.859542	-18.4826	4	19	17	0.81	0.50	-	no	Open
645	53.200586210486364	-0.897112	-23.1386	6	17	17	0.81	0.75	-	no	Open
650	53.05475025379938	-0.755795	-19.6242	2	15	15	0.71	0.50	-	yes	Open
653	54.37990667515645	-0.859843	-22.6612	4	18	18	0.86	0.50	-	yes	Open
652	54.76678021821124	-0.819203	-21.1374	3	17	17	0.81	0.50	-	yes	Open
646	55.468616714719964	-0.773475	-21.555	8	16	16	0.76	0.75	-	yes	Open
642	56.138875505939836	-0.828866	-18.0284	5	18	15	0.71	0.25	-	yes	Open
641	56.27364713483435	-0.961038	-23.8682	5	19	18	0.86	0.75	-	yes	Open
640	56.324016842093364	-0.911456	-21.3999	4	21	19	0.90	0.50	-	yes	Open
647	57.227514097395485	-0.929895	-24.6698	5	18	18	0.86	0.25	-	yes	Open
649	59.22707714267533	-0.950589	-24.8296	11	18	17	0.81	0.50	-	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 -23.197kcal/mol

Ligand efficiency (LE) -1.0544kcal/mol/HA

Score / heavy atom count

Fit quality (FQ) -9.154

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

Heavy atom count 22HA

Physicochemical properties

Molecular weight 313.2Da

Lipinski: ≤ 500 Da

LogP (cLogP) -1.87

Lipinski: ≤ 5

Rotatable bonds 4

Conformational strain (MMFF94s)

Strain energy (ΔE) 75.29kcal/mol

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

Docked FF energy 90.88kcal/mol

Minimised FF energy 15.59kcal/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.

MK129