Structure of PDB 1gag Chain A Binding Site BS03

Receptor Information

>1gag Chain A (length=303) Species: 9606 (Homo sapiens)

SSVFVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVK
TVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMA
HGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVH
RDLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPES
LKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQ
PDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSE
ENK

Ligand information

• Ligand ID: 112
• InChI: InChI=1S/C12H19N6O13P3S/c13-6(19)2-35-34(26,27)31-33(24,25)30-32(22,23)28-1-5-8(20)9(21)12(29-5)18-4-17-7-10(14)15-3-16-11(7)18/h3-5,8-9,12,20-21H,1-2H2,(H2,13,19)(H,22,23)(H,24,25)(H,26,27)(H2,14,15,16)/t5-,8-,9-,12-/m1/s1
• InChIKey: ZAOVTTQZIXCKOL-JJNLEZRASA-N
• SMILES:
  CACTVS 3.341: NC(=O)CS[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)SCC(=O)N)O)O)N
  CACTVS 3.341: NC(=O)CS[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)O[P@@](=O)(O)SCC(=O)N)O)O)N
  ACDLabs 10.04: O=P(O)(SCC(=O)N)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
• Formula: C12 H19 N6 O13 P3 S
• Name: THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S-ACETAMIDYL-DIESTER
• PDB chain: 1gag Chain B Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1gag Mechanism-based design of a protein kinase inhibitor.
• Resolution: 2.7 Å
• Binding residue (original residue number in PDB): L1002 G1005 S1006 V1010 A1028 K1030 M1079 D1083 D1132 R1136 N1137 D1150
• Binding residue (residue number reindexed from 1): L22 G25 S26 V30 A48 K50 M99 D103 D152 R156 N157 D170
• Annotation score: 3

Enzymatic activity

• Catalytic site (original residue number in PDB): D1132 A1134 R1136 N1137 D1150 E1159 L1171 P1172
• Catalytic site (residue number reindexed from 1): D152 A154 R156 N157 D170 E179 L191 P192
• Enzyme Commision number: 2.7.10.1: receptor protein-tyrosine kinase.

Gene Ontology

Molecular Function

• GO:0004672 protein kinase activity
• GO:0004713 protein tyrosine kinase activity
• GO:0004714 transmembrane receptor protein tyrosine kinase activity
• GO:0005524 ATP binding

Biological Process

• GO:0006468 protein phosphorylation
• GO:0007169 cell surface receptor protein tyrosine kinase signaling pathway

Cellular Component

• GO:0016020 membrane

External links

• PDB: RCSB:1gag, PDBe:1gag, PDBj:1gag
• PDBsum: 1gag
• PubMed: 11135668
• UniProt: P06213|INSR_HUMAN Insulin receptor (Gene Name=INSR)