MolNFT v1 · #86805 · protein

Crystal structures of ASK1-inhibitor complexes

4BHN · Mitogen-activated protein kinase kinase kinase 5: “Crystal structures of ASK1-inhibitor complexes”. X-ray diffraction, 1 ligand (BH9), 3 pockets (best druggability 0.61). MolNFT v1 #86805 on GenesisL1: 3D structure, binding sites…

PDB: 4BHN
Type: protein
Length: 513 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Mitogen-activated protein kinase kinase kinase 5
EC: 2.7.11.25
UniProt: Q99683
Ligands: BH9
Pockets: 3 · best druggability 0.61

Structure

x-ray diffraction · 2 distinct chains · 40% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25)	protein	256	39% helix, 20% strand	Q99683
B	Mitogen-activated protein kinase kinase kinase 5 (EC 2.7.11.25)	protein	257	40% helix, 19% strand	Q99683

Ligands and binding sites

BH9 · 4-tert-butyl-N-[6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyridin-2-yl]benzamide · ligand · 2 copies · chains A, B
GOL · Glycerol · additive · 2 copies · chains A, B

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

Pockets

3 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	159	0.61	0.84	24	BH9
2	154	0.61	0.84	22	BH9
3	374	0.59	0.76	41	empty

Interfaces

1 interface between chains.

A–B · 96 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

4BHN · Crystal Structures of Ask1-inhibitor Complexes · the same entry in another collection · chain A against A, TM-score 1.00
Q99683 · AlphaFold monomer V2.0 prediction for mitogen-activated protein kinase kinase kinase 5… · a predicted model of the same protein · 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 Q99683
Elsewhere: RCSB PDB 4BHN · PDBe 4BHN · UniProt Q99683

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