Structure of PDB 3s1c Chain A Binding Site BS02

Receptor Information
>3s1c 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]
PWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLV
ALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPR
INVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNA
GISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQF
GVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRPASFGPMSY
VEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNY
DNATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALN
KLGLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKS
MWDDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGI
QYKTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN
Ligand information
Ligand IDZIR
InChIInChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
InChIKeyUSVMJSALORZVDV-SDBHATRESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 12.01n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC\C=C(/C)C
OpenEye OEToolkits 1.7.2CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O)C
OpenEye OEToolkits 1.7.2CC(=CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
CACTVS 3.370CC(C)=CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
FormulaC15 H21 N5 O4
NameN-(3-methylbut-2-en-1-yl)adenosine
ChEMBLCHEMBL452867
DrugBankDB11933
ZINCZINC000000057125
PDB chain3s1c Chain A Residue 536 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3s1c Kinetic and structural investigation of the cytokinin oxidase/dehydrogenase active site.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		D169 V378 E381 W397 L458
Binding residue
(residue number reindexed from 1)		D137 V342 E345 W361 L422
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H105 D169 E288
Catalytic site (residue number reindexed from 1) H73 D137 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:3s1c, PDBe:3s1c, PDBj:3s1c
PDBsum3s1c
PubMed26519657
UniProtQ9T0N8|CKX1_MAIZE Cytokinin dehydrogenase 1 (Gene Name=CKX1)

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