Structure of PDB 7ybo Chain A Binding Site BS01

Receptor Information
>7ybo Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLPLDPLWEFPRDRLVLGKPLGEGFGQVVRAEAFGMDPARPDQASTVAVK
MLKDNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECA
AKGNLREFLRARRPPPDGPRSSEGPLSFPVLVSCAYQVARGMQYLESRKC
IHRDLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAP
EALFDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRM
DRPPHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVSE
Ligand information
Ligand IDIH7
InChIInChI=1S/C28H24BrCl2N7O4/c1-16(26-20(30)12-33-13-21(26)31)42-24-9-25(34-11-17(24)10-32)36-28(40)18-14-38(3-2-37-4-6-41-7-5-37)23-8-19(29)22(15-39)35-27(18)23/h8-9,11-16H,2-7H2,1H3,(H,34,36,40)/t16-/m1/s1
InChIKeyCGZXQBNAWSMHFF-MRXNPFEDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl
CACTVS 3.385C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl
OpenEye OEToolkits 2.0.7CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)c3cn(c4c3nc(c(c4)Br)C=O)CCN5CCOCC5
FormulaC28 H24 Br Cl2 N7 O4
Name~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
ChEMBLCHEMBL5220381
DrugBank
ZINC
PDB chain7ybo Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ybo Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2- b ]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors.
Resolution2.307 Å
Binding residue
(original residue number in PDB)		L473 G474 V481 R483 C552 A553 A554 G556 N557 R616 L619
Binding residue
(residue number reindexed from 1)		L21 G22 V28 R30 C99 A100 A101 G103 N104 R158 L161
Annotation score1
Enzymatic activity
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: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:7ybo, PDBe:7ybo, PDBj:7ybo
PDBsum7ybo
PubMed36278929
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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