Structure of PDB 3kjm Chain A Binding Site BS02

Receptor Information
>3kjm Chain A (length=496) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLV
ALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAPPRIN
VSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGI
SGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGV
ITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRPASFGPMSYVE
GSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDN
ATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKL
GLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMW
DDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQY
KTYAARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN
Ligand information
Ligand ID245
InChIInChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
InChIKeyGPXLRLUVLMHHIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl
CACTVS 3.341Clc1cc(NC(=O)Nc2ccccc2)ccn1
ACDLabs 10.04Clc2nccc(NC(=O)Nc1ccccc1)c2
FormulaC12 H10 Cl N3 O
Name1-(2-chloropyridin-4-yl)-3-phenylurea
ChEMBLCHEMBL1229826
DrugBank
ZINCZINC000000402792
PDB chain3kjm 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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PDB3kjm Phenyl- and benzylurea cytokinins as competitive inhibitors of cytokinin oxidase/dehydrogenase: a structural study.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D169 V378 W397 N399 I429 L458 Y491
Binding residue
(residue number reindexed from 1)		D135 V340 W359 N361 I391 L420 Y453
Annotation score1
Binding affinityMOAD: ic50=1.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) H105 D169 E288
Catalytic site (residue number reindexed from 1) H73 D135 E250
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:3kjm, PDBe:3kjm, PDBj:3kjm
PDBsum3kjm
PubMed20478354
UniProtQ9T0N8|CKX1_MAIZE Cytokinin dehydrogenase 1 (Gene Name=CKX1)

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