MolNFT v1 · #112914 · protein

Human ERK2 in complex with an irreversible inhibitor

4ZZO · Mitogen-activated protein kinase 1: “Human ERK2 in complex with an irreversible inhibitor”. X-ray diffraction, 2 ligands (CQ3, SO4), 3 pockets (best druggability 0.68). MolNFT v1 #112914 on GenesisL1: 3D structure, binding sites and…

PDB: 4ZZO
Type: protein
Length: 340 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase 1
EC: 2.7.11.24
UniProt: P28482
Ligands: CQ3, SO4
Pockets: 3 · best druggability 0.68

Structure

x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 1 (EC 2.7.11.24)	protein	340	40% helix, 16% strand	P28482

Ligands and binding sites

CQ3 · N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide · ligand · chains A
SO4 · Sulfate ion · ion · chains A

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

Pockets

3 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	307	0.68	0.82	33	CQ3
2	127	0.50	0.80	28	empty
3	100	0.38	0.75	17	empty

Modifications

Observed in the structure: 1 covalent, 1 modified (covalent ligand, artifact).

Compared structures

4ZZO · Human ERK2 in complex with an irreversible inhibitor · the same entry in another collection · chain A against A, TM-score 1.00

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 P28482
Elsewhere: RCSB PDB 4ZZO · PDBe 4ZZO · UniProt P28482

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