Structure of PDB 6dqf Chain A Binding Site BS01

Receptor Information
>6dqf Chain A (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPP
FACEVKSFRFTPRVQRLNELEAMFEQREYTLQSFGEMADNFKSDYFNMPV
HMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFPVKDGRRKIL
PEEEEYALSGWNLNNMPVLEQSKVPWLYVGMCFSSFCWHIEDHWSYSINY
LHWGEPKTWYGVPSHAAEQLEEVMRELAPELFESQPDLLHQLVTIMNPNV
LMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQGYNFAEAVNFCT
Ligand information
Ligand IDH61
InChIInChI=1S/C22H22N4O2S/c27-22(28)15-8-9-23-17-14-19(29-20(15)17)21-24-16-6-2-3-7-18(16)26(21)13-12-25-10-4-1-5-11-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,27,28)
InChIKeyFUHPYFIFOFNOHS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccnc2cc(sc12)c3nc4ccccc4n3CCN5CCCCC5
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(n2CCN3CCCCC3)c4cc5c(s4)c(ccn5)C(=O)O
ACDLabs 12.01C(=O)(O)c2c1sc(cc1ncc2)c4nc3ccccc3n4CCN5CCCCC5
FormulaC22 H22 N4 O2 S
Name2-{1-[2-(piperidin-1-yl)ethyl]-1H-benzimidazol-2-yl}thieno[3,2-b]pyridine-7-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6dqf Chain A Residue 601 [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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PDB6dqf Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Resolution1.688 Å
Binding residue
(original residue number in PDB)		R73 Y409 D412 W470 Y472 F480 H483 N493 K501 W503 L536 H571
Binding residue
(residue number reindexed from 1)		R63 Y127 D130 W176 Y178 F186 H189 N199 K207 W209 L242 H277
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y472 H483 E485 H571 A583
Catalytic site (residue number reindexed from 1) Y178 H189 E191 H277 A289
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:6dqf, PDBe:6dqf, PDBj:6dqf
PDBsum6dqf
PubMed
UniProtP29375|KDM5A_HUMAN Lysine-specific demethylase 5A (Gene Name=KDM5A)

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