MolNFT v1 · #149592 · protein

Crystal structure of murine nf-kappab inducing kinase (nik) in complex with compound 2F

6G4Z · Mitogen-activated protein kinase kinase kinase 14: “Crystal structure of murine nf-kappab inducing kinase (nik) in complex with compound 2F”. X-ray diffraction, 1 ligand (ELW), 5 pockets (best druggability 0.82). MolNFT v1 #149592…

PDB: 6G4Z
Type: protein
Length: 647 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase kinase kinase 14
EC: 2.7.11.25
UniProt: Q9WUL6
Ligands: ELW
Pockets: 5 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 34% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase kinase kinase 14 (EC 2.7.11.25)	protein	322	34% helix, 17% strand	Q9WUL6
B	Mitogen-activated protein kinase kinase kinase 14 (EC 2.7.11.25)	protein	325	34% helix, 17% strand	Q9WUL6

Ligands and binding sites

ELW · 5-fluoranyl-1-[4-[2-[(3~{R})-1-methyl-3-oxidanyl-2-oxidanylidene-pyrrol-3-yl]ethynyl]pyridin-2-yl]indazole-3-carboxamide · ligand · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1045	0.82	0.83	102	ELW
2	189	0.70	0.88	29	ELW
3	143	0.46	0.77	22	empty
4	65	0.33	0.76	14	empty
5	54	0.28	0.75	13	empty

Interfaces

1 interface between chains.

A–B · 1132 Å² buried · 15 hydrogen bonds · protein-protein

Compared structures

6G4Z · Crystal structure of murine NF-kappaB inducing kinase (NIK) in complex with compound 2f · the same entry in another collection · chain A against A, TM-score 1.00
Q9WUL6 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 14… · a predicted model of the same protein · chain A against A, TM-score 0.97

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q9WUL6
Elsewhere: RCSB PDB 6G4Z · PDBe 6G4Z · UniProt Q9WUL6

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