MolNFT v1 · #151407 · protein

RIP2 kinase catalytic domain complex with N(4,5DIMETHYL1HPYRAZOL3YL) 7METHOXY6(2METHYLPROPANE2SULFONYL)QUINOLIN4AMINE

6HMX · Receptor-interacting SERINE/THREONINE-protein kinase 2: “RIP2 kinase catalytic domain complex with N(4,5DIMETHYL1HPYRAZOL3YL)…”. X-ray diffraction, 1 ligand (GEZ), 4 pockets (best druggability 0.82). MolNFT v1 #151407 on GenesisL1…

PDB: 6HMX
Type: protein
Length: 562 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Receptor-interacting SERINE/THREONINE-protein kinase 2
EC: 2.7.11.1, 2.7.10.2
UniProt: O43353
Ligands: GEZ
Pockets: 4 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Receptor-interacting SERINE/THREONINE-protein kinase 2 (EC 2.7.11.1, 2.7.10.2)	protein	280	40% helix, 18% strand	O43353
B	Receptor-interacting SERINE/THREONINE-protein kinase 2 (EC 2.7.11.1, 2.7.10.2)	protein	282	40% helix, 18% strand	O43353

Ligands and binding sites

GEZ · 6-~{tert}-butylsulfonyl-~{N}-(3,4-dimethyl-1~{H}-pyrazol-5-yl)-7-methoxy-quinolin-4-amine · ligand · 2 copies · chains A, B

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

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1126	0.82	0.83	87	empty
2	474	0.69	0.80	55	GEZ
3	346	0.66	0.81	40	GEZ
4	111	0.44	0.78	25	empty

Interfaces

1 interface between chains.

A–B · 1925 Å² buried · 21 hydrogen bonds · protein-protein

Compared structures

6HMX · RIP2 Kinase Catalytic Domain complex with N(4,5dimethyl1Hpyrazol3yl)7methoxy6(2methylpropa… · the same entry in another collection · chain A against A, TM-score 1.00

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 O43353
Elsewhere: RCSB PDB 6HMX · PDBe 6HMX · UniProt O43353

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