Docking pose detail

Molecular metrics status: queued

Pose metrics recompute is queued in the background.

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

Overall: Promising but geometrically suspicious

Binding evidence: strong

Native-like contacts: strong

Ligand efficiency: weak

Geometry reliability: low

Reason: geometry warning, clashes

Interaction summary

Collapsible panels

H-bonds 4 Hydrophobic 12 π–π 3 Clashes 5 Severe clashes 1

Final rank	53.47007889043999	Score	-23.3282
Inter norm	-0.902857	Intra norm	0.00561943
Top1000	no	Excluded	yes
Contacts	15	H-bonds	4
Artifact reason	excluded; geometry warning; 6 clashes; 1 protein clash
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46

Protein summary

305 residues

Protein target	T21	Atoms	4646
Residues	305	Chains	2
Residue summary	ARG:576; ILE:532; VAL:512; GLU:420; ALA:360; PHE:240; HIS:238; LYS:220; THR:210; LEU:190; PRO:168; TYR:168; GLY:154; SER:154; ASP:144; ASN:112

Native ligand reference

★ reference

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

Name	3K7O	Contacts	14
Pose	Open native pose	H-bonds	16
IFP residues	A:ARG137; A:ARG141; A:ASN103; A:HIS102; A:HIS138; B:ASP10; B:CYS69; B:GLY70; B:GLY74; B:HIS11; B:ILE73; B:PRO12; B:SER71; B:TYR46
Current overlap	13	Native recall	0.93
Jaccard	0.81	RMSD	-
H-bond strict	3	Strict recall	0.25
H-bond same residue+role	3	Role recall	0.33
H-bond same residue	3	Residue recall	0.38

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
961	2.550038959399132	-0.932286	-23.6736	6	15	13	0.93	0.33	-	no	Open
960	3.8194754317337525	-1.00943	-25.6491	7	16	13	0.93	0.33	-	no	Open
969	4.057445195856046	-0.904099	-22.909	6	14	12	0.86	0.33	-	no	Open
967	4.479820075606998	-0.943933	-24.4439	5	16	13	0.93	0.33	-	no	Open
958	5.0126652011051425	-0.771068	-18.8886	4	16	14	1.00	0.33	-	no	Open
966	6.34138613670356	-0.779414	-18.7751	5	16	14	1.00	0.44	-	no	Open
968	53.390607091562146	-0.916816	-23.7628	5	16	13	0.93	0.33	-	yes	Open
971	53.47007889043999	-0.902857	-23.3282	4	15	13	0.93	0.33	-	yes	Current
959	54.64954795839377	-0.948057	-23.5768	7	16	13	0.93	0.33	-	yes	Open
973	55.257784868304164	-0.938606	-25.1572	6	16	13	0.93	0.33	-	yes	Open
972	55.936653633307984	-1.01378	-24.3297	6	15	13	0.93	0.33	-	yes	Open
964	55.946605456023214	-0.985188	-24.7651	6	16	13	0.93	0.33	-	yes	Open
962	56.04901134856392	-0.60007	-10.1783	3	15	12	0.86	0.22	-	yes	Open
965	56.24606969327556	-0.940399	-24.3271	5	14	13	0.93	0.33	-	yes	Open
963	56.376143149654375	-1.0038	-25.2322	6	16	13	0.93	0.33	-	yes	Open
970	56.4456838936323	-0.63433	-15.4348	3	18	13	0.93	0.22	-	yes	Open

Molecular metrics

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

⚠ Not yet computed

Molecular metrics have not been computed for this pose yet. This page now reads only cached values; use a background recompute when you want fresh metrics without slowing the UI.

TC107