Structure of PDB 6eiy Chain A Binding Site BS04

Receptor Information
>6eiy Chain A (length=456) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPPF
ACDVDKLHFTPRIQRLNELEAQTRVKARDYTLRTFGEMADAFKSDYFNMP
VHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDGIKLS
PEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCW
HIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDL
LHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAE
AVNFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVA
STVQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTT
CFMSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNAL
KLRAES
Ligand information
Ligand IDB6W
InChIInChI=1S/C17H18ClN7O2/c1-10(2)14-15(23-16-11(6-19)7-22-25(16)17(14)27)12-8-21-24(9-12)4-3-20-13(26)5-18/h7-10,23H,3-5H2,1-2H3,(H,20,26)
InChIKeyTUVMHEGGYLIJHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)CCNC(=O)CCl
CACTVS 3.385CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(CCNC(=O)CCl)c3
FormulaC17 H18 Cl N7 O2
Name2-chloranyl-~{N}-[2-[4-(3-cyano-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidin-5-yl)pyrazol-1-yl]ethyl]ethanamide
ChEMBLCHEMBL5277258
DrugBank
ZINC
PDB chain6eiy Chain A Residue 810 [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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PDB6eiy Crystal structure of KDM5B in complex with KDOPZ000034a.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		R98 Y425 Y488 S495 F496 H499 K517 H587
Binding residue
(residue number reindexed from 1)		R74 Y128 Y190 S197 F198 H201 K219 H289
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:6eiy, PDBe:6eiy, PDBj:6eiy
PDBsum6eiy
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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