Structure of PDB 7d5o Chain B Binding Site BS01

Receptor Information
>7d5o Chain B (length=247) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DAWEIPRESLRLEVKLGQGEVWMGTWNGTTRVAIKTLKPTMEAQVMKKLR
HEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAA
QIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFFPIKWTAPEAALY
GRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPE
CPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL
Ligand information
Ligand IDTZ0
InChIInChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1
InChIKeyKEIPNCCJPRMIAX-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(OC)cc(c1)C#Cc2nn([CH]3CCN(C3)C(=O)C=C)c4ncnc(N)c24
CACTVS 3.385COc1cc(OC)cc(c1)C#Cc2nn([C@H]3CCN(C3)C(=O)C=C)c4ncnc(N)c24
ACDLabs 12.01COc1cc(OC)cc(c1)C#Cc3c2c(ncnc2N)n(n3)C4CN(CC4)C([C@H]=C)=O
OpenEye OEToolkits 2.0.6COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)[C@H]4CCN(C4)C(=O)C=C)N
OpenEye OEToolkits 2.0.6COc1cc(cc(c1)OC)C#Cc2c3c(ncnc3n(n2)C4CCN(C4)C(=O)C=C)N
FormulaC22 H22 N6 O3
Name1-[(3S)-3-{4-amino-3-[(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one
ChEMBLCHEMBL3701238
DrugBankDB15149
ZINCZINC000207800318
PDB chain7d5o Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7d5o Structural insights into the potency and selectivity of covalent pan-FGFR inhibitors
Resolution2.69 Å
Binding residue
(original residue number in PDB)		V281 A293 K295 M314 Y340 M341 L393 A403 D404 F405
Binding residue
(residue number reindexed from 1)		V21 A33 K35 M46 Y72 M73 L125 A135 D136 F137
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7d5o, PDBe:7d5o, PDBj:7d5o
PDBsum7d5o
PubMed
UniProtP00523|SRC_CHICK Proto-oncogene tyrosine-protein kinase Src (Gene Name=SRC)

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