MolNFT v1 · #107240 · protein

MAP4K4 in complex with inhibitor (compound 25)

4U45 · Mitogen-activated protein kinase kinase kinase kinase 4: “MAP4K4 in complex with inhibitor (compound 25)”. X-ray diffraction, 2 ligands (3DC, MG), 7 pockets (best druggability 0.80). MolNFT v1 #107240 on GenesisL1: 3D structure…

PDB: 4U45
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: 3DC, MG
Pockets: 7 · best druggability 0.80

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	289	37% helix, 17% strand	O95819
B	Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1)	protein	295	39% helix, 16% strand	O95819

Ligands and binding sites

3DC · 6-(1H-pyrazol-4-yl)-N-(pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine · ligand · chains A
MG · Magnesium ion · metal · 2 copies · chains A
MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains B

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

Pockets

7 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	490	0.80	0.87	76	3DC
2	486	0.77	0.85	63	empty
3	94	0.51	0.83	20	empty
4	57	0.44	0.83	19	empty
5	56	0.40	0.81	16	empty

Interfaces

1 interface between chains.

A–B · 1359 Å² buried · 13 hydrogen bonds · protein-protein

Compared structures

4U45 · MAP4K4 in complex with inhibitor (compound 25) · 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 4U45 · PDBe 4U45 · UniProt O95819

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