MolNFT v1 · #56216 · protein

Phosphorylated insulin receptor tyrosine kinase in complex with (4- {[5-carbamoyl-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC acid

2Z8C: “Phosphorylated insulin receptor tyrosine kinase in complex with (4…”. X-ray diffraction, 1 ligand (S91), 4 pockets (best druggability 0.60). MolNFT v1 #56216 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2Z8C
Type: protein
Length: 306 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Insulin receptor; 6-mer peptide from insulin receptor substrate 1
EC: 2.7.10.1
UniProt: P06213, P35568
Ligands: S91
Pockets: 4 · best druggability 0.60

Structure

x-ray diffraction · 2 distinct chains · 34% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Insulin receptor (EC 2.7.10.1)	protein	300	35% helix, 15% strand	P06213
B	6-mer peptide from insulin receptor substrate 1	protein	6	0% helix, 33% strand	P35568

Ligands and binding sites

S91 · [4-({5-(aminocarbonyl)-4-[(3-methylphenyl)amino]pyrimidin-2-yl}amino)phenyl]acetic acid · ligand · chains A

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

Pockets

4 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	220	0.60	0.81	25	S91
2	102	0.58	0.86	24	empty
3	147	0.51	0.79	19	empty
4	89	0.43	0.79	18	empty

Interfaces

1 interface between chains.

A–B · 545 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 modified (phosphorylation).

Compared structures

2Z8C · Phosphorylated insulin receptor tyrosine kinase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
P06213 · AlphaFold monomer V2.0 prediction for insulin receptor (P06213) · a predicted model of the same protein · chain A against A, TM-score 0.93
P35568 · AlphaFold monomer V2.0 prediction for insulin receptor substrate 1 (P35568) · a predicted model of the same protein · chain B against A, TM-score 0.54

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 P06213
Every structure of UniProt P35568
Elsewhere: RCSB PDB 2Z8C · PDBe 2Z8C · UniProt P06213 · UniProt P35568

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