Structure of PDB 2z8c Chain A Binding Site BS02

Receptor Information
>2z8c Chain A (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVN
ESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGD
LKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDL
AARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKD
GVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDN
CPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
Ligand information
Ligand IDS91
InChIInChI=1S/C20H19N5O3/c1-12-3-2-4-15(9-12)23-19-16(18(21)28)11-22-20(25-19)24-14-7-5-13(6-8-14)10-17(26)27/h2-9,11H,10H2,1H3,(H2,21,28)(H,26,27)(H2,22,23,24,25)
InChIKeyPAIQRYUOBBCBSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cccc(c1)Nc2c(cnc(n2)Nc3ccc(cc3)CC(=O)O)C(=O)N
ACDLabs 10.04O=C(O)Cc1ccc(cc1)Nc2nc(c(cn2)C(=O)N)Nc3cc(ccc3)C
CACTVS 3.341Cc1cccc(Nc2nc(Nc3ccc(CC(O)=O)cc3)ncc2C(N)=O)c1
FormulaC20 H19 N5 O3
Name[4-({5-(AMINOCARBONYL)-4-[(3-METHYLPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETIC ACID;
(4-{[5-CARBAMOYL-4-(3-METHYLANILINO)PYRIMIDIN-2-YL]AMINO}PHENYL)ACETIC ACID
ChEMBL
DrugBankDB08513
ZINCZINC000039018730
PDB chain2z8c Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2z8c Identification of a key element for hydrogen-bonding patterns between protein kinases and their inhibitors.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		L1002 A1028 L1078 M1079 G1082 D1083 R1136 M1139
Binding residue
(residue number reindexed from 1)		L19 A45 L95 M96 G99 D100 R153 M156
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D1132 A1134 R1136 N1137 D1150 E1159 L1171 P1172
Catalytic site (residue number reindexed from 1) D149 A151 R153 N154 D167 E176 L188 P189
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2z8c, PDBe:2z8c, PDBj:2z8c
PDBsum2z8c
PubMed18767165
UniProtP06213|INSR_HUMAN Insulin receptor (Gene Name=INSR)

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