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Receptor Information

>1rqq Chain A (length=297) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTVNESA
SLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHGDLKS
YLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRDLAAR
NCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMAPESLKDGVF
TTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPE
RVTDLMRMCWQFNPNMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK

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

Software	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

ChEMBL

DrugBank

ZINC

PDB chain

1rqq Chain E Residue 117 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1rqq Structural basis for recruitment of the adaptor protein APS to the activated insulin receptor.
Resolution	2.6 Å
Binding residue (original residue number in PDB)	Q1004 G1005 S1006 V1010 A1028 K1030 M1076 M1079 D1132 R1136 N1137 M1139 D1150
Binding residue (residue number reindexed from 1)	Q18 G19 S20 V24 A42 K44 M90 M93 D146 R150 N151 M153 D164
Annotation score	3

Catalytic site (original residue number in PDB)	D1132 A1134 R1136 N1137 D1150 E1159 L1171
Catalytic site (residue number reindexed from 1)	D146 A148 R150 N151 D164 E173 L185
Enzyme Commision number	2.7.10.1: receptor protein-tyrosine kinase.

	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

PDB	RCSB:1rqq, PDBe:1rqq, PDBj:1rqq
PDBsum	1rqq
PubMed	14690593
UniProt	P06213\|INSR_HUMAN Insulin receptor (Gene Name=INSR)

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Structure of PDB 1rqq Chain A Binding Site BS03