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MAP4K4 T181E mutant bound to inhibitor compound 1

Analyse MAP4K4 T181E mutant bound to inhibitor compound 1 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4U42
Type: protein
Length: 547 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: 3C8, MG
Pockets: 10 · best druggability 0.73

Structure

x-ray diffraction · 2 distinct chains · 38% 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	282	38% helix, 15% strand	O95819
B	Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1)	protein	265	37% helix, 17% strand	O95819

Ligands and binding sites

3C8 · 6-[(3S)-3-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine · ligand · 2 copies · chains A, B
MG · Magnesium ion · metal · 2 copies · chains A, B
MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A

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

Pockets

10 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	542	0.73	0.81	64	3C8
2	458	0.72	0.82	66	3C8
3	108	0.40	0.76	16	empty
4	53	0.40	0.81	19	empty
5	59	0.35	0.78	13	empty

Interfaces

1 interface between chains.

A–B · 1115 Å² buried · 15 hydrogen bonds · protein-protein

Compared structures

4U42 · MAP4K4 T181E Mutant Bound to inhibitor compound 1 · 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 4U42 · PDBe 4U42 · UniProt O95819

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