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 14 Hydrophobic 4 π–π 3 Clashes 7 Severe clashes 3

Final rank	8.207787052505624	Score	-28.5697
Inter norm	-0.85212	Intra norm	-0.168225
Top1000	no	Excluded	yes
Contacts	17	H-bonds	14
Artifact reason	excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 26.8
Residues	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;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	0.72	RMSD	-
H-bond strict	6	Strict recall	0.50
H-bond same residue+role	6	Role recall	0.67
H-bond same residue	6	Residue recall	0.75

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
2797	4.701338966859566	-0.832832	-21.4121	12	15	11	0.79	0.67	-	no	Open
2802	5.088172093229025	-0.782602	-23.9112	9	16	13	0.93	0.33	-	no	Open
2396	5.0997584798409274	-0.768255	-25.9872	6	15	0	0.00	0.00	-	no	Open
2803	5.822547849352496	-0.757744	-21.1539	8	15	12	0.86	0.33	-	yes	Open
2801	5.977307161332455	-0.675901	-19.0264	10	13	12	0.86	0.67	-	yes	Open
2394	6.013412769107251	-0.765047	-19.8898	4	15	0	0.00	0.00	-	yes	Open
2393	6.0825038089061305	-0.948599	-23.616	7	16	0	0.00	0.00	-	yes	Open
2799	6.3829599630789655	-0.838767	-27.4693	14	15	13	0.93	0.67	-	yes	Open
2389	7.020426812008211	-1.08371	-28.7108	8	13	0	0.00	0.00	-	yes	Open
2806	7.449398072707062	-0.867156	-29.8358	9	12	11	0.79	0.33	-	yes	Open
2800	8.207787052505624	-0.85212	-28.5697	14	17	13	0.93	0.67	-	yes	Current
2391	8.341375437591976	-0.985294	-26.4358	8	14	0	0.00	0.00	-	yes	Open
2388	8.413048117139285	-0.789932	-19.7992	5	15	0	0.00	0.00	-	yes	Open
2804	8.608750892472484	-0.829818	-24.5475	10	17	13	0.93	0.67	-	yes	Open
2805	8.77448668421347	-0.757947	-23.8274	8	13	13	0.93	0.56	-	yes	Open
2798	8.860631246099556	-0.862327	-24.1329	11	13	11	0.79	0.33	-	yes	Open
2397	9.452307819772649	-0.842919	-27.6908	4	17	0	0.00	0.00	-	yes	Open
2395	9.908672051766976	-0.846907	-19.6208	6	15	0	0.00	0.00	-	yes	Open
2390	10.553014038078835	-0.940987	-28.4766	8	15	0	0.00	0.00	-	yes	Open
2392	11.077405968887174	-0.815255	-21.4037	12	18	0	0.00	0.00	-	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.

Z49606031