Structure of PDB 5fzf Chain A Binding Site BS05

Receptor Information
>5fzf 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 IDUUN
InChIInChI=1S/C12H11N3O3S/c16-10-6-9(8-4-2-1-3-5-8)13-12(14-10)19-7-11(17)15-18/h1-6,18H,7H2,(H,15,17)(H,13,14,16)
InChIKeyHEUAAARBOBGFCJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385ONC(=O)CSC1=NC(=CC(=O)N1)c2ccccc2
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2=CC(=O)NC(=N2)SCC(=O)NO
ACDLabs 12.01C(SC=1NC(=O)C=C(N=1)c2ccccc2)C(NO)=O
FormulaC12 H11 N3 O3 S
NameN-hydroxy-2-[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain5fzf Chain A Residue 1781 [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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PDB5fzf Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Mc3962
Resolution1.97 Å
Binding residue
(original residue number in PDB)		R98 Y425 Y488 F496 H499 S507 N509 K517 H587
Binding residue
(residue number reindexed from 1)		R75 Y128 Y191 F199 H202 S210 N212 K220 H290
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:5fzf, PDBe:5fzf, PDBj:5fzf
PDBsum5fzf
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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