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MAP4K4 in complex with inhibitor

Analyse MAP4K4 in complex with inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 5J95
Type: protein
Length: 584 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase kinase kinase kinase 4
EC: 2.7.11.1
UniProt: O95819
Ligands: 6HH
Pockets: 8 · best druggability 0.76

Structure

x-ray diffraction · 2 distinct chains · 37% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1)	protein	284	39% helix, 16% strand	O95819
B	Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1)	protein	300	35% helix, 16% strand	O95819

Ligands and binding sites

6HH · 1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid · ligand · chains A

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

Pockets

8 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	548	0.76	0.83	71	6HH
2	411	0.72	0.83	64	empty
3	212	0.60	0.81	26	empty
4	62	0.48	0.84	20	empty
5	57	0.41	0.82	16	empty

Interfaces

1 interface between chains.

A–B · 1461 Å² buried · 17 hydrogen bonds · protein-protein

Compared structures

5J95 · MAP4K4 in complex with inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
O95819 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase… · a predicted model of the same protein · chain A against A, TM-score 0.96

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 O95819
Elsewhere: RCSB PDB 5J95 · PDBe 5J95 · UniProt O95819

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