Structure of PDB 2qkn Chain A Binding Site BS03

Receptor Information
>2qkn 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
ALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPR
INVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNA
GISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQF
GVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRSFGPMSYVE
GSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDN
ATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKL
GLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMW
DDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQY
KTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN
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 chain2qkn Chain A Residue 1537 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qkn Phenyl- and benzylurea cytokinins as competitive inhibitors of cytokinin oxidase/dehydrogenase: a structural study.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		D169 V378 E381 W397 N399 I429 S456 L458 L492
Binding residue
(residue number reindexed from 1)		D137 V340 E343 W359 N361 I391 S418 L420 L454
Annotation score1
Binding affinityMOAD: ic50=18uM
Enzymatic activity
Catalytic site (original residue number in PDB) H105 D169 E288
Catalytic site (residue number reindexed from 1) H73 D137 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:2qkn, PDBe:2qkn, PDBj:2qkn
PDBsum2qkn
PubMed20478354
UniProtQ9T0N8|CKX1_MAIZE Cytokinin dehydrogenase 1 (Gene Name=CKX1)

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