Structure of PDB 3zok Chain A Binding Site BS01

Receptor Information
>3zok Chain A (length=365) Species: 3625 (Actinidia chinensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PTIVDVDLGDRSYPIYIGSGLLDQPDLLQRHVHGKRVLVVTNSTVAPIYL
DKVVGALTNENPNVSVESVILPDGEKYKNMDTLMKVFDKAIESRLDRRCT
FVALGGGVIGDMCGYAAASFLRGVNFIQIPTTVMAQVDSSVGGKTGINHR
LGKNLIGAFYQPQCVLIDTDTLNTLPDRELASGLAEVVKYGLIRDANFFE
WQEKNMPALMARDPSALAYAIKRSCENKAEVVSLDEKESGLRATLNLGHT
FGHAIETGFGYGQWLHGEAVAAGMVMAVDMSYRLGWIDESIVNRAHNILQ
QAKLPTAPPETMTVEMFKSVMAVDKKVADGLLRLILLKGPLGNCVFTGDY
DRKALDETLHAFCKS
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain3zok Chain A Residue 1381 [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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PDB3zok Biochemical and structural characterisation of dehydroquinate synthase from the New Zealand kiwifruit Actinidia chinensis.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		T56 V57 D85 E87 K90 G118 G119 V120 D123 T143 T144 M146 D150 S151 K156 K165 T186 L187 E191 H278
Binding residue
(residue number reindexed from 1)		T44 V45 D73 E75 K78 G106 G107 V108 D111 T131 T132 M134 D138 S139 K144 K153 T174 L175 E179 H266
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R134 K156 E198 K240 E250 R254 N258 H261 H265 H278
Catalytic site (residue number reindexed from 1) R122 K144 E186 K228 E238 R242 N246 H249 H253 H266
Enzyme Commision number 4.2.3.4: 3-dehydroquinate synthase.
Gene Ontology
Molecular Function
GO:0003856 3-dehydroquinate synthase activity
GO:0016838 carbon-oxygen lyase activity, acting on phosphates
Biological Process
GO:0009073 aromatic amino acid family biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3zok, PDBe:3zok, PDBj:3zok
PDBsum3zok
PubMed23916589
UniProtU3KRF2|DHQS_ACTCC 3-dehydroquinate synthase, chloroplastic (Gene Name=DHQS)

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