MolNFT v1 · #145394 · protein

Closed structure of active SHP2 mutant E76D bound to SHP099 inhibitor

6CMR · Tyrosine-protein phosphatase non-receptor type 11: “Closed structure of active SHP2 mutant E76D bound to SHP099 inhibitor”. X-ray diffraction, 1 ligand (5OD), 8 pockets (best druggability 0.62). MolNFT v1 #145394 on GenesisL1: 3D…

PDB: 6CMR
Type: protein
Length: 494 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Tyrosine-protein phosphatase non-receptor type 11
EC: 3.1.3.48
UniProt: Q06124
Ligands: 5OD
Pockets: 8 · best druggability 0.62

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Tyrosine-protein phosphatase non-receptor type 11 (EC 3.1.3.48)	protein	494	30% helix, 25% strand	Q06124

Ligands and binding sites

5OD · 6-(4-azanyl-4-methyl-piperidin-1-yl)-3-[2,3-bis(chloranyl)phenyl]pyrazin-2-amine · ligand · chains A

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

Pockets

8 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	296	0.62	0.80	28	5OD
2	115	0.55	0.83	32	empty
3	96	0.44	0.79	19	empty
4	115	0.43	0.77	26	empty
5	90	0.35	0.74	19	empty

Compared structures

6CMR · Closed structure of active SHP2 mutant E76D bound to SHP099 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 Q06124
Elsewhere: RCSB PDB 6CMR · PDBe 6CMR · UniProt Q06124

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