Structure of PDB 5fze Chain A Binding Site BS03

Receptor Information
>5fze Chain A (length=457) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPP
FACDVDKLHFTPRIQRLNELEAQTRVKRDYTLRTFGEMADAFKSDYFNMP
VHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDGKIKL
SPEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFC
WHIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPD
LLHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFA
EAVNFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVV
ASTVQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKT
TCFMSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNA
LKLRAES
Ligand information
Ligand IDH0X
InChIInChI=1S/C12H9N3OS/c13-6-7-17-12-14-10(8-11(16)15-12)9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,15,16)
InChIKeyLOXMFYYAURQRNF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NC(=NC(=C1)c2ccccc2)SCC#N
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)NC(=N2)SCC#N
ACDLabs 12.01C(C#N)SC=2NC(C=C(c1ccccc1)N=2)=O
FormulaC12 H9 N3 O S
Name[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetonitrile
ChEMBL
DrugBank
ZINCZINC000005154858
PDB chain5fze Chain A Residue 1757 [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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PDB5fze Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Mc3960
Resolution2.02 Å
Binding residue
(original residue number in PDB)		Y425 Y488 F496 H499 N509 K517 H587 N591
Binding residue
(residue number reindexed from 1)		Y128 Y191 F199 H202 N212 K220 H290 N294
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1) G184 Y191 H202 E204 H290 A302
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:5fze, PDBe:5fze, PDBj:5fze
PDBsum5fze
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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