Structure of PDB 4ai9 Chain B Binding Site BS02

Receptor Information
>4ai9 Chain B (length=349) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPR
ASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKY
CTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTI
LDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPK
SWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIP
FDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLC
SCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLK
Ligand information
Ligand IDDZA
InChIInChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
InChIKeyNOQGZXFMHARMLW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)NC(=O)CCC(=O)O
CACTVS 3.385CN(C)NC(=O)CCC(O)=O
ACDLabs 12.01O=C(NN(C)C)CCC(=O)O
FormulaC6 H12 N2 O3
NameDAMINOZIDE
ChEMBLCHEMBL2164243
DrugBank
ZINCZINC000001532111
PDB chain4ai9 Chain B Residue 603 [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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PDB4ai9 Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Y132 F185 H188 E190 K206 H276
Binding residue
(residue number reindexed from 1)		Y126 F179 H182 E184 K200 H270
Annotation score2
Binding affinityBindingDB: IC50=>3300000nM
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G164 Y171 H182 E184 H270 S282
Enzyme Commision number 1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase.
1.14.11.69: [histone H3]-trimethyl-L-lysine(36) demethylase.
External links
PDB RCSB:4ai9, PDBe:4ai9, PDBj:4ai9
PDBsum4ai9
PubMed22724510
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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