Structure of PDB 7aym Chain A Binding Site BS01

Receptor Information
>7aym Chain A (length=275) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRVDFPRKLLTFKEKLGEGFGEVHLCEVEGMSANQPVLVAVKMLRADAN
KNARNDFLKEIKIMSRLKDPNIIHLLAVCITDDPLCMITEYMENGDLNQF
LSRHQPTVSYTNLKFMATQIASGMKYLSSLNFVHRDLATRNCLVGKNYTI
KIADFGMSRNLYSGDYYRIQGRAVLPIRWMSWESILLGKFTTASDVWAFG
VTLWETFTFCQEQPYSQLSDEQVIENTGEFFRDQGRQTYLPQPAICPDSV
YELMLSCWRRDTKNRPSFQEIHRLL
Ligand information
Ligand ID4VD
InChIInChI=1S/C23H20FN5O2/c1-15-8-9-16(13-26-23(31)27-18-6-4-5-17(24)12-18)11-19(15)28-22(30)20-14-25-21-7-2-3-10-29(20)21/h2-12,14H,13H2,1H3,(H,28,30)(H2,26,27,31)
InChIKeyZPVUIOVIUFJGHO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Cc2ccc(CNC(=O)Nc1cccc(c1)F)cc2NC(=O)c4n3c(cccc3)nc4
CACTVS 3.385Cc1ccc(CNC(=O)Nc2cccc(F)c2)cc1NC(=O)c3cnc4ccccn34
OpenEye OEToolkits 1.9.2Cc1ccc(cc1NC(=O)c2cnc3n2cccc3)CNC(=O)Nc4cccc(c4)F
FormulaC23 H20 F N5 O2
NameN-[5-({[(3-fluorophenyl)carbamoyl]amino}methyl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
ChEMBLCHEMBL3608786
DrugBank
ZINCZINC000221023286
PDB chain7aym Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7aym Structure of DDR2 Kinase domain in complex with IBZ3
Resolution2.12 Å
Binding residue
(original residue number in PDB)		A606 K608 E625 M629 T654 Y656 M657 L726 A736 D737
Binding residue
(residue number reindexed from 1)		A41 K43 E60 M64 T89 Y91 M92 L143 A153 D154
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D719 R723 N724 D737
Catalytic site (residue number reindexed from 1) D136 R140 N141 D154
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:7aym, PDBe:7aym, PDBj:7aym
PDBsum7aym
PubMed
UniProtQ08345|DDR1_HUMAN Epithelial discoidin domain-containing receptor 1 (Gene Name=DDR1);
Q16832|DDR2_HUMAN Discoidin domain-containing receptor 2 (Gene Name=DDR2)

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