Structure of PDB 5fyt Chain A Binding Site BS04

Receptor Information
>5fyt 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
FACDVDKLHFTPRIQRLNELEAQTRVKLRDYTLRTFGEMADAFKSDYFNM
PVHMVPTELVEKEFWRLVSTIEEDVTVEYGADIASKEFGSGFPVRDIKLS
PEEEEYLDSGWNLNNMPVMEQSVLAHITADICGMKLPWLYVGMCFSSFCW
HIEDHWSYSINYLHWGEPKTWYGVPGYAAEQLENVMKKLAPELFVSQPDL
LHQLVTIMNPNTLMTHEVPVYRTNQCAGEFVITFPRAYHSGFNQGFNFAE
AVNFCTVDWLPLGRQCVEHYRLLHRYCVFSHDEMICKMASKADVLDVVVA
STVQKDMAIMIEDEKALRETVRKLGVIDSERMDFELLPDDERQCVKCKTT
CFMSAISCSCKPGLLVCLHHVKELCSCPPYKYKLRYRYTLDDLYPMMNAL
KLRAE
Ligand information
Ligand IDWQS
InChIInChI=1S/C10H8FNO3/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(15)12-8/h1-3,7H,4H2,(H,12,15)(H,13,14)/t7-/m0/s1
InChIKeyGOJAJUSLXBXIJY-ZETCQYMHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)[C@@H](C(=O)N2)CC(=O)O
CACTVS 3.385OC(=O)C[CH]1C(=O)Nc2ccc(F)cc12
CACTVS 3.385OC(=O)C[C@@H]1C(=O)Nc2ccc(F)cc12
OpenEye OEToolkits 1.7.6c1cc2c(cc1F)C(C(=O)N2)CC(=O)O
FormulaC10 H8 F N O3
Name2-[(3S)-5-fluoranyl-2-oxidanylidene-1,3-dihydroindol-3-yl]ethanoic acid
ChEMBL
DrugBank
ZINCZINC000100056944
PDB chain5fyt 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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PDB5fyt Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with N09996A
Resolution1.87 Å
Binding residue
(original residue number in PDB)		Y488 F496 H499 N509 K517 W519 H587
Binding residue
(residue number reindexed from 1)		Y190 F198 H201 N211 K219 W221 H289
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:5fyt, PDBe:5fyt, PDBj:5fyt
PDBsum5fyt
PubMed
UniProtQ9UGL1|KDM5B_HUMAN Lysine-specific demethylase 5B (Gene Name=KDM5B)

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