MolNFT v1 · #88661 · protein

Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors

4D1S · Tyrosine-protein kinase JAK2: “Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors”. X-ray diffraction, 1 ligand (BJG), 1 pocket (best druggability 0.70). MolNFT v1 #88661 on GenesisL1: 3D structure, binding sites and…

PDB: 4D1S
Type: protein
Length: 282 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tyrosine-protein kinase JAK2
EC: 2.7.10.2
UniProt: O60674
Ligands: BJG
Pockets: 1 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 45% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein kinase JAK2 (EC 2.7.10.2)	protein	282	45% helix, 20% strand	O60674

Ligands and binding sites

BJG · 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide · ligand · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	484	0.70	0.80	49	BJG

Modifications

Observed in the structure: 2 modified (phosphorylation).

Compared structures

4D1S · Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors · 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 O60674
Elsewhere: RCSB PDB 4D1S · PDBe 4D1S · UniProt O60674

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