Structure of PDB 6dqc Chain A Binding Site BS01

Receptor Information
>6dqc Chain A (length=311) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AEFVPPPECPVFEPSWEEFTDPLSFIGRIRPLAEKTGICKIRPPKDWQPP
FACEVKSFRFTPRVQRLNELEAMTPREAFGFEQAVREYTLQSFGEMADNF
KSDYFNMPVHMVPTELVEKEFWRLVSSIEEDVIVEYGADISSKDFGSGFP
VKDGRRKILPEEEEYALSGWNLNNMPVLEQSVLAHINVMKVPWLYVGMCF
SSFCWHIEDHWSYSINYLHWGEPKTWYGVPSHAAEQLEEVMRELAPELFE
SQPDLLHQLVTIMNPNVLMEHGVPVYRTNQCAGEFVVTFPRAYHSGFNQG
YNFAEAVNFCT
Ligand information
Ligand IDH5Y
InChIInChI=1S/C23H27N5O4/c1-5-27(13-12-26(2)3)22(29)19-15-25-28(20-14-17(23(30)31)10-11-24-20)21(19)16-6-8-18(32-4)9-7-16/h6-11,14-15H,5,12-13H2,1-4H3,(H,30,31)
InChIKeyICCHWGKLRKRQKD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCN(CCN(C)C)C(=O)c1cnn(c2cc(ccn2)C(O)=O)c1c3ccc(OC)cc3
ACDLabs 12.01c3(OC)ccc(c1c(cnn1c2cc(C(=O)O)ccn2)C(=O)N(CCN(C)C)CC)cc3
OpenEye OEToolkits 2.0.6CCN(CCN(C)C)C(=O)c1cnn(c1c2ccc(cc2)OC)c3cc(ccn3)C(=O)O
FormulaC23 H27 N5 O4
Name2-[4-{[2-(dimethylamino)ethyl](ethyl)carbamoyl}-5-(4-methoxyphenyl)-1H-pyrazol-1-yl]pyridine-4-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6dqc 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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PDB6dqc Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Resolution1.755 Å
Binding residue
(original residue number in PDB)		R73 Y409 Y472 F480 H483 E485 K501 W503 H571
Binding residue
(residue number reindexed from 1)		R63 Y136 Y195 F203 H206 E208 K224 W226 H294
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y472 H483 E485 H571 A583
Catalytic site (residue number reindexed from 1) Y195 H206 E208 H294 A306
Enzyme Commision number 1.14.11.67: [histone H3]-trimethyl-L-lysine(4) demethylase.
External links
PDB RCSB:6dqc, PDBe:6dqc, PDBj:6dqc
PDBsum6dqc
PubMed
UniProtP29375|KDM5A_HUMAN Lysine-specific demethylase 5A (Gene Name=KDM5A)

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