Structure of PDB 5fzb Chain A Binding Site BS04

Receptor Information
>5fzb Chain A (length=454) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPP
FACDVDKLHFTPRIQRLNELEAQTRLKRDYTLRTFGEMADAFKSDYFNMP
VHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSP
EEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWH
IEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLL
HQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEA
VNFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVAS
TVQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTC
FMSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALK
LRAE
Ligand information
Ligand IDYS6
InChIInChI=1S/C6H7N3S/c7-6(10)9-5-1-3-8-4-2-5/h1-4H,(H3,7,8,9,10)
InChIKeyHLOFIQOOOSRNFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=S)Nc1ccncc1
OpenEye OEToolkits 1.7.6c1cnccc1NC(=S)N
FormulaC6 H7 N3 S
Name1-pyridin-4-ylthiourea
ChEMBL
DrugBank
ZINCZINC000005594608
PDB chain5fzb Chain A Residue 1769 [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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PDB5fzb Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment 4-Pyridylthiourea (N06275B) (Ligand Modelled Based on Pandda Event Map, Sgc -Diamond I04-1 Fragment Screening)
Resolution2.18 Å
Binding residue
(original residue number in PDB)		Y488 F496 H499 K517
Binding residue
(residue number reindexed from 1)		Y189 F197 H200 K218
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1) G182 Y189 H200 E202 H288 A300
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:5fzb, PDBe:5fzb, PDBj:5fzb
PDBsum5fzb
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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