Structure of PDB 5hzn Chain B Binding Site BS01

Receptor Information
>5hzn Chain B (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AADVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAI
KTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELM
TRGDLKSYLRSLRPAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARN
CMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFT
TYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDM
LFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
Ligand information
Ligand ID66A
InChIInChI=1S/C27H29N5O/c28-26-25-24(21-8-4-9-23(14-21)33-17-19-6-2-1-3-7-19)16-32(27(25)30-18-29-26)22-12-20(13-22)15-31-10-5-11-31/h1-4,6-9,14,16,18,20,22H,5,10-13,15,17H2,(H2,28,29,30)/t20-,22+
InChIKeyAECDBHGVIIRMOI-GRGXKFILSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OCc4ccccc4)c3)c12)[CH]5C[CH](C5)CN6CCC6
CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OCc4ccccc4)c3)c12)[C@@H]5C[C@@H](C5)CN6CCC6
ACDLabs 12.01c2(cc(OCc1ccccc1)ccc2)c6c3c(N)ncnc3n(C5CC(CN4CCC4)C5)c6
OpenEye OEToolkits 2.0.4c1ccc(cc1)COc2cccc(c2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6
FormulaC27 H29 N5 O
Name7-[cis-3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL1614712
DrugBank
ZINCZINC000100073728
PDB chain5hzn Chain B Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hzn Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G1003 A1028 K1030 F1044 E1047 V1060 M1076 M1079 D1083 M1139 D1150
Binding residue
(residue number reindexed from 1)		G24 A49 K51 F65 E68 V81 M97 M100 D104 M152 D163
Annotation score1
Binding affinityMOAD: ic50=0.061uM
BindingDB: IC50=61nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1132 R1136 N1137 D1150 E1159
Catalytic site (residue number reindexed from 1) D145 R149 N150 D163 E172
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:5hzn, PDBe:5hzn, PDBj:5hzn
PDBsum5hzn
PubMed26951750
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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