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MAP4K4 in complex with inhibitor (compound 16)

Analyse MAP4K4 in complex with inhibitor (compound 16) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4U44
Type: protein
Length: 582 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: 3D9, NA
Pockets: 5 · best druggability 0.79

Structure

x-ray diffraction · 2 distinct chains · 38% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1)	protein	286	38% helix, 17% strand	O95819
B	Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1)	protein	296	38% helix, 17% strand	O95819

Ligands and binding sites

3D9 · 6-phenyl-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine · ligand · chains A
NA · Sodium ion · metal · chains A
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

5 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	481	0.79	0.86	62	empty
2	348	0.78	0.88	60	3D9
3	64	0.52	0.86	18	empty
4	65	0.40	0.80	14	empty
5	54	0.36	0.80	14	empty

Interfaces

1 interface between chains.

A–B · 1276 Å² buried · 13 hydrogen bonds · protein-protein

Compared structures

4U44 · MAP4K4 in complex with inhibitor (compound 16) · 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 0.97

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 O95819
Elsewhere: RCSB PDB 4U44 · PDBe 4U44 · UniProt O95819

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