MolNFT v1 · #129005 · protein

ERK5 in complex with a pyrrole inhibitor

5O7I · Mitogen-activated protein kinase 7: “ERK5 in complex with a pyrrole inhibitor”. X-ray diffraction, 1 ligand (9N8), 2 pockets (best druggability 0.69). MolNFT v1 #129005 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5O7I
Type: protein
Length: 340 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase 7
EC: 2.7.11.24
UniProt: Q13164
Ligands: 9N8
Pockets: 2 · best druggability 0.69

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase 7 (EC 2.7.11.24)	protein	340	45% helix, 12% strand	Q13164

Ligands and binding sites

9N8 · 4-(2-bromanyl-6-fluoranyl-phenyl)carbonyl-~{N}-pyridin-3-yl-1~{H}-pyrrole-2-carboxamide · ligand · chains A
DMS · Dimethyl sulfoxide · additive · chains A

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

Pockets

2 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	403	0.69	0.81	47	9N8
2	164	0.57	0.81	32	empty

Compared structures

5O7I · ERK5 in complex with a pyrrole inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
Q13164 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase 7 (Q13164) · 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 Q13164
Elsewhere: RCSB PDB 5O7I · PDBe 5O7I · UniProt Q13164

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