MolNFT v1 · #107238 · protein

MAP4K4 in complex with inhibitor (compound 6)

4U43 · Mitogen-activated protein kinase kinase kinase kinase 4: “MAP4K4 in complex with inhibitor (compound 6)”. X-ray diffraction, 1 ligand (3D8), 5 pockets (best druggability 0.77). MolNFT v1 #107238 on GenesisL1: 3D structure, binding…

PDB: 4U43
Type: protein
Length: 589 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: 3D8
Pockets: 5 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 36% 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	287	37% helix, 18% strand	O95819
B	Mitogen-activated protein kinase kinase kinase kinase 4 (EC 2.7.11.1)	protein	302	34% helix, 17% strand	O95819

Ligands and binding sites

3D8 · N-(pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine · ligand · 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, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1009	0.77	0.79	84	empty
2	620	0.73	0.80	70	3D8
3	243	0.73	0.88	31	empty
4	99	0.63	0.89	18	empty
5	78	0.38	0.78	24	empty

Interfaces

1 interface between chains.

A–B · 1792 Å² buried · 33 hydrogen bonds · protein-protein

Compared structures

4U43 · MAP4K4 in complex with inhibitor (compound 6) · 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 0.95

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 4U43 · PDBe 4U43 · UniProt O95819

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