Structure of PDB 5hhw Chain A Binding Site BS01

Receptor Information
>5hhw Chain A (length=306) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VFPSSVYVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRV
AVKTVNESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVME
LMAHGDLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKK
FVHRNLAARNCMVAHDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMA
PESLKDGVFTTSSDMWSFGVVLWEITSLAEQPYQGLSNEQVLKFVMDGGY
LDQPDNCPERVTDLMRMCWQFNPKMRPTFLEIVNLLKDDLHPSFPEVSFF
HSEENK
Ligand information
Ligand ID60O
InChIInChI=1S/C26H33N5O2/c27-25-24-23(19-5-3-7-21(13-19)33-16-22-6-1-2-10-32-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-8-4-9-30/h3,5,7,13,15,17-18,20,22H,1-2,4,6,8-12,14,16H2,(H2,27,28,29)/t18-,20+,22-/m1/s1
InChIKeyUTHVKVUADCCITP-KAGYGMCKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OCC2CCCCO2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6
CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OC[CH]4CCCCO4)c3)c12)[CH]5C[CH](C5)CN6CCC6
OpenEye OEToolkits 2.0.4c1cc(cc(c1)OC[C@H]2CCCCO2)c3cn(c4c3c(ncn4)N)C5CC(C5)CN6CCC6
CACTVS 3.385Nc1ncnc2n(cc(c3cccc(OC[C@H]4CCCCO4)c3)c12)[C@@H]5C[C@@H](C5)CN6CCC6
FormulaC26 H33 N5 O2
Name7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[[(2~{R})-oxan-2-yl]methoxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
ChEMBLCHEMBL3786383
DrugBank
ZINC
PDB chain5hhw Chain A Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hhw Identification of a 5-[3-phenyl-(2-cyclic-ether)-methylether]-4-aminopyrrolo[2,3-d]pyrimidine series of IGF-1R inhibitors.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		L1029 F1034 V1037 A1055 K1057 F1071 M1078 V1087 M1103 M1106 D1110 R1163 M1166 G1176 D1177
Binding residue
(residue number reindexed from 1)		L25 F30 V33 A51 K53 F67 M74 V83 M99 M102 D106 R159 M162 G172 D173
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N1159 R1163 N1164 D1177
Catalytic site (residue number reindexed from 1) N155 R159 N160 D173
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein 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:5hhw, PDBe:5hhw, PDBj:5hhw
PDBsum5hhw
PubMed26951750
UniProtP06213|INSR_HUMAN Insulin receptor (Gene Name=INSR)

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