Structure of PDB 5e1s Chain A Binding Site BS01

Receptor Information
>5e1s Chain A (length=284) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VYVPDEWEVSREKITLLRELGQGSFGMVYEGNARDIIKGEAETRVAVKTV
NESASLRERIEFLNEASVMKGFTCHHVVRLLGVVSKGQPTLVVMELMAHG
DLKSYLRSLRPEAENNPGRPPPTLQEMIQMAAEIADGMAYLNAKKFVHRN
LAARNCMVAHDFTVKIGDFGMLPVRWMAPESLKDGVFTTSSDMWSFGVVL
WEITSLAEQPYQGLSNEQVLKFVMDGGYLDQPDNCPERVTDLMRMCWQFN
PKMRPTFLEIVNLLKDDLHPSFPEVSFFHSEENK
Ligand information
Ligand ID5JA
InChIInChI=1S/C29H37N9O/c1-21-19-24-26(28(35(2)33-24)22-7-5-4-6-8-22)27-23(21)20-30-29(32-27)31-25-9-10-38(34-25)16-15-36-11-13-37(14-12-36)17-18-39-3/h4-10,20-21H,11-19H2,1-3H3,(H,30,31,32,34)/t21-/m1/s1
InChIKeyPHQDLOFSIWRQJZ-OAQYLSRUSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCN1CCN(CC1)CCn2ccc(Nc3ncc4[C@H](C)Cc5nn(C)c(c6ccccc6)c5c4n3)n2
OpenEye OEToolkits 1.9.2C[C@@H]1Cc2c(c(n(n2)C)c3ccccc3)-c4c1cnc(n4)Nc5ccn(n5)CCN6CCN(CC6)CCOC
ACDLabs 12.01n1c4c6c(CC(c4cnc1Nc3ccn(CCN2CCN(CC2)CCOC)n3)C)nn(c6c5ccccc5)C
OpenEye OEToolkits 1.9.2CC1Cc2c(c(n(n2)C)c3ccccc3)-c4c1cnc(n4)Nc5ccn(n5)CCN6CCN(CC6)CCOC
CACTVS 3.385COCCN1CCN(CC1)CCn2ccc(Nc3ncc4[CH](C)Cc5nn(C)c(c6ccccc6)c5c4n3)n2
FormulaC29 H37 N9 O
Name(5R)-N-(1-{2-[4-(2-methoxyethyl)piperazin-1-yl]ethyl}-1H-pyrazol-3-yl)-5,8-dimethyl-9-phenyl-6,8-dihydro-5H-pyrazolo[3,4-h]quinazolin-2-amine
ChEMBLCHEMBL5308290
DrugBank
ZINCZINC000263620884
PDB chain5e1s Chain A Residue 1301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5e1s BI 885578, a Novel IGF1R/INSR Tyrosine Kinase Inhibitor with Pharmacokinetic Properties That Dissociate Antitumor Efficacy and Perturbation of Glucose Homeostasis.
Resolution2.264 Å
Binding residue
(original residue number in PDB)		L1002 G1003 V1010 A1028 M1079 H1081 G1082 M1139
Binding residue
(residue number reindexed from 1)		L20 G21 V28 A46 M97 H99 G100 M157
Annotation score1
Binding affinityMOAD: Kd=12nM
PDBbind-CN: -logKd/Ki=7.92,Kd=12nM
Enzymatic activity
Catalytic site (original residue number in PDB) N1132 R1136 N1137 D1150
Catalytic site (residue number reindexed from 1) N150 R154 N155 D168
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:5e1s, PDBe:5e1s, PDBj:5e1s
PDBsum5e1s
PubMed26438154
UniProtP06213|INSR_HUMAN Insulin receptor (Gene Name=INSR)

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