Structure of PDB 5fzc Chain A Binding Site BS04

Receptor Information
>5fzc Chain A (length=453) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPP
FACDVDKLHFTPRIQRLNELEAQTRVKDYTLRTFGEMADAFKSDYFNMPV
HMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLSPE
EEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCWHI
EDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDLLH
QLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAEAV
NFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVAST
VQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTTCF
MSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNALKL
RAE
Ligand information
Ligand IDD8S
InChIInChI=1S/C13H8O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-7H,(H,14,15)
InChIKeyKRSFUJUZIQCOHU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ccc3c2sc(c3)C(=O)O
CACTVS 3.385OC(=O)c1sc2c(ccc3ccccc23)c1
FormulaC13 H8 O2 S
Namebenzo[g][1]benzothiole-2-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000000068795
PDB chain5fzc Chain A Residue 1771 [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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PDB5fzc Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment 4,5-Dihydronaphtho(1,2-B)Thiophene-2-Carboxylicacid (N11181A) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
Resolution2.05 Å
Binding residue
(original residue number in PDB)		P33 I55 T59
Binding residue
(residue number reindexed from 1)		P10 I32 T36
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1) G181 Y188 H199 E201 H287 A299
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:5fzc, PDBe:5fzc, PDBj:5fzc
PDBsum5fzc
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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