Structure of PDB 8kh7 Chain A Binding Site BS01

Receptor Information
>8kh7 Chain A (length=290) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LPLDPLWEFPRDRLVLGKPLGEGQVVRAEAFGMDPARPDQASTVAVKMLK
DNASDKDLADLVSEMEVMKLIGRHKNIINLLGVCTQEGPLYVIVECAAKG
NLREFLRARRPPPDGPRSSEGPLSFPVLVSCAYQVARGMQYLESRKCIHR
DLAARNVLVTEDNVMKIADFGLARGVHHIDYYKKTSNGRLPVKWMAPEAL
FDEVYTHQSDVWSFGILLWEIFTLGGSPYPGIPVEELFSLLREGHRMDRP
PHCPPELYGLMRECWHAAPSQRPTFKQLVEALDKVLLAVS
Ligand information
Ligand IDVVW
InChIInChI=1S/C32H35Cl2N9O6/c1-20(30-23(33)15-36-16-24(30)34)49-26-12-28(37-14-22(26)13-35)39-32(46)40-31-27(48-10-7-42-5-8-47-9-6-42)11-21(25(19-44)38-31)17-43-4-3-41(2)18-29(43)45/h11-12,14-16,19-20H,3-10,17-18H2,1-2H3,(H2,37,38,39,40,46)/t20-/m1/s1
InChIKeyAEFSLXKVONEDJJ-HXUWFJFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCCN5CCOCC5
OpenEye OEToolkits 2.0.7C[C@H](c1c(cncc1Cl)Cl)Oc2cc(ncc2C#N)NC(=O)Nc3c(cc(c(n3)C=O)CN4CCN(CC4=O)C)OCCN5CCOCC5
CACTVS 3.385C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)c5c(Cl)cncc5Cl
CACTVS 3.385C[CH](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN4CCOCC4)ncc1C#N)c5c(Cl)cncc5Cl
FormulaC32 H35 Cl2 N9 O6
Name1-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-3-[6-methanoyl-5-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3-(2-morpholin-4-ylethoxy)pyridin-2-yl]urea
ChEMBL
DrugBank
ZINC
PDB chain8kh7 Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8kh7 Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
Resolution1.52 Å
Binding residue
(original residue number in PDB)		L473 V481 R483 V550 C552 A553 A554 K555 N557 E560 R616 L619
Binding residue
(residue number reindexed from 1)		L20 V25 R27 V94 C96 A97 A98 K99 N101 E104 R155 L158
Annotation score1
External links
PDB RCSB:8kh7, PDBe:8kh7, PDBj:8kh7
PDBsum8kh7
PubMed38348819
UniProtP22455|FGFR4_HUMAN Fibroblast growth factor receptor 4 (Gene Name=FGFR4)

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