Structure of PDB 5fz7 Chain A Binding Site BS04

Receptor Information
>5fz7 Chain A (length=455) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMFLPPPECPVFEPSWEEFADPFAFIHKIRPIAEQTGICKVRPPPDWQPP
FACDVDKLHFTPRIQRLNELEAQTRVKARDYTLRTFGEMADAFKSDYFNM
PVHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLS
PEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCW
HIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDL
LHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAE
AVNFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVA
STVQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTT
CFMSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNAL
KLRAE
Ligand information
Ligand IDWGT
InChIInChI=1S/C11H11NO2S2/c1-2-14-11(13)9-7(6-16-10(9)12)8-4-3-5-15-8/h3-6H,2,12H2,1H3
InChIKeyAKFDBWIUWIWHRK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)c1c(csc1N)c2cccs2
CACTVS 3.385CCOC(=O)c1c(N)scc1c2sccc2
ACDLabs 12.01CCOC(=O)c1c(csc1N)c2sccc2
FormulaC11 H11 N O2 S2
Nameethyl 5'-amino[2,3'-bithiophene]-4'-carboxylate
ChEMBLCHEMBL1555771
DrugBank
ZINCZINC000000117483
PDB chain5fz7 Chain A Residue 1770 [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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PDB5fz7 Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment Ethyl 2-Amino-4-Thiophen-2-Ylthiophene-3-Carboxylate (N06131B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y425 Y488 S494 F496 K517 N591
Binding residue
(residue number reindexed from 1)		Y129 Y190 S196 F198 K219 N293
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G481 Y488 H499 E501 H587 A599
Catalytic site (residue number reindexed from 1) G183 Y190 H201 E203 H289 A301
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:5fz7, PDBe:5fz7, PDBj:5fz7
PDBsum5fz7
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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