Structure of PDB 3dq0 Chain A Binding Site BS02

Receptor Information
>3dq0 Chain A (length=498) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADL
VALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPP
RINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSN
AGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQ
FGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRASFGPMSY
VEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNY
DNATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALN
KLGLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKS
MWDDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGI
QYKTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN
Ligand information
Ligand IDMZO
InChIInChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17)
InChIKeyAXPCHVXFDHPTBW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cccc(c1)Nc2c3c([nH]cn3)ncn2
ACDLabs 10.04n2c1c(ncn1)c(nc2)Nc3cccc(OC)c3
CACTVS 3.341COc1cccc(Nc2ncnc3[nH]cnc23)c1
FormulaC12 H11 N5 O
NameN-(3-methoxyphenyl)-9H-purin-6-amine
ChEMBLCHEMBL484385
DrugBank
ZINCZINC000000031969
PDB chain3dq0 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3dq0 Characterization and biological activity of novel purine-derived inhibitor of cytokinin oxidase/dehydrogenase and its potential use for in vivo studies
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D169 I184 V378 E381 W397 S456 L458 Y491
Binding residue
(residue number reindexed from 1)		D138 I153 V342 E345 W361 S420 L422 Y455
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H105 D169 E288
Catalytic site (residue number reindexed from 1) H74 D138 E252
Enzyme Commision number 1.5.99.12: cytokinin dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0016491 oxidoreductase activity
GO:0019139 cytokinin dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:0009690 cytokinin metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3dq0, PDBe:3dq0, PDBj:3dq0
PDBsum3dq0
PubMed
UniProtQ9T0N8|CKX1_MAIZE Cytokinin dehydrogenase 1 (Gene Name=CKX1)

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