Structure of PDB 4d2r Chain A Binding Site BS01

Receptor Information
>4d2r 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]
DVYVPDEWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKT
VNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTR
GDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHR
DLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKKGLLPVRWMSPESLKD
GVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDN
CPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSEENK
Ligand information
Ligand IDDYK
InChIInChI=1S/C24H26N6O2/c1-30-11-7-16(8-12-30)32-17-3-4-21(23(13-17)31-2)29-24-26-10-6-20(28-24)19-14-27-22-15-25-9-5-18(19)22/h3-6,9-10,13-16,27H,7-8,11-12H2,1-2H3,(H,26,28,29)
InChIKeyFTZQWKAIKYEWPM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(OC2CCN(C)CC2)ccc1Nc3nccc(n3)c4c[nH]c5cnccc45
ACDLabs 12.01O(c4ccc(Nc3nc(c2c1ccncc1nc2)ccn3)c(OC)c4)C5CCN(C)CC5
OpenEye OEToolkits 1.7.6CN1CCC(CC1)Oc2ccc(c(c2)OC)Nc3nccc(n3)c4c[nH]c5c4ccnc5
FormulaC24 H26 N6 O2
NameN-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
ChEMBLCHEMBL3421972
DrugBank
ZINCZINC000231374352
PDB chain4d2r Chain A Residue 2288 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4d2r Discovery and Optimization of a Novel Series of Dyrk1B Kinase Inhibitors to Explore a Mek Resistance Hypothesis.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L1005 G1006 V1013 A1031 L1081 M1082 T1083 G1085 M1142 M1156
Binding residue
(residue number reindexed from 1)		L21 G22 V29 A47 L97 M98 T99 G101 M158 M172
Annotation score1
Binding affinityMOAD: ic50=3.3uM
PDBbind-CN: -logKd/Ki=5.48,IC50=3.3uM
BindingDB: IC50=3300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D1135 R1139 N1140 D1153 E1162
Catalytic site (residue number reindexed from 1) D151 R155 N156 D169 E178
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:4d2r, PDBe:4d2r, PDBj:4d2r
PDBsum4d2r
PubMed25738750
UniProtP08069|IGF1R_HUMAN Insulin-like growth factor 1 receptor (Gene Name=IGF1R)

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