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, protein contact clashes

Interaction summary

Collapsible panels

H-bonds 8 Hydrophobic 4 π–π 2 Clashes 8 Severe clashes 0

Final rank	7.090184969885861	Score	-28.8625
Inter norm	-0.840464	Intra norm	-0.154796
Top1000	no	Excluded	no
Contacts	15	H-bonds	8
Artifact reason	geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 71.4
Residues	A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR389

Protein summary

411 residues

Protein target	T13	Atoms	6340
Residues	411	Chains	1
Residue summary	VAL:624; LEU:551; LYS:506; ARG:480; PHE:460; ILE:418; ASP:348; GLU:332; THR:322; TYR:315; PRO:308; ALA:290; SER:264; GLY:224; ASN:210; GLN:170

Native ligand reference

★ reference

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

Name	1F3T	Contacts	19
Pose	Open native pose	H-bonds	10
IFP residues	A:ALA111; A:ALA67; A:ARG154; A:ARG277; A:ASP332; A:ASP88; A:CYS70; A:GLU274; A:GLY236; A:GLY237; A:GLY276; A:HIS197; A:LYS69; A:PHE238; A:PRO275; A:SER200; A:TYR278; A:TYR331; A:TYR389
Current overlap	14	Native recall	0.74
Jaccard	0.70	RMSD	-
H-bond strict	6	Strict recall	0.67
H-bond same residue+role	5	Role recall	0.71
H-bond same residue	5	Residue recall	0.71

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	6.940357970578058	-0.818807	-25.4366	11	16	15	0.79	0.71	-	no	Open
641	7.090184969885861	-0.840464	-28.8625	8	15	14	0.74	0.71	-	no	Current
648	7.380891446165079	-0.849101	-27.6659	8	16	13	0.68	0.43	-	no	Open
640	53.85723134976961	-0.867562	-25.1111	11	18	14	0.74	0.57	-	no	Open
633	53.911617897242095	-0.790046	-27.3773	9	16	15	0.79	0.86	-	no	Open
638	54.73576691172048	-0.8766	-27.53	10	17	15	0.79	0.57	-	no	Open
634	55.59443282281876	-0.855376	-29.8056	13	17	15	0.79	0.57	-	no	Open
642	56.499012975017735	-0.847821	-29.1969	10	18	15	0.79	0.57	-	no	Open
639	54.86511931853782	-0.837458	-28.2684	11	20	15	0.79	0.43	-	yes	Open
636	55.194373626331036	-0.893396	-26.9061	9	16	15	0.79	0.71	-	yes	Open
637	55.544597817263465	-0.858621	-26.6514	11	16	13	0.68	0.57	-	yes	Open
635	55.812390687804964	-0.840422	-26.9494	8	19	16	0.84	0.71	-	yes	Open
643	55.95852873610504	-0.919929	-26.2763	9	19	15	0.79	0.57	-	yes	Open
646	55.98002281519035	-0.897794	-26.5499	13	17	15	0.79	0.86	-	yes	Open
647	56.54439776736539	-0.812866	-22.4332	14	19	15	0.79	0.57	-	yes	Open
645	56.57351496512294	-0.929169	-28.7604	13	19	15	0.79	0.71	-	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.

MK132