Structure of PDB 5vkt Chain A Binding Site BS03

Receptor Information
>5vkt Chain A (length=353) Species: 4558 (Sorghum bicolor) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNE
WGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCS
TGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPL
DGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGM
TVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAG
HQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNGVGSVAD
CQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKM
EET
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain5vkt Chain A Residue 405 [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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PDB5vkt The Enzyme Activity and Substrate Specificity of Two Major Cinnamyl Alcohol Dehydrogenases in Sorghum (Sorghum bicolor), SbCAD2 and SbCAD4.
Resolution1.827 Å
Binding residue
(original residue number in PDB)		C47 H48 T49 H52 C165 T169 G190 L191 G192 G193 L194 S213 S214 S215 K218 T253 V254 S255 A256 V276 G277 N300 G301 N342 R347
Binding residue
(residue number reindexed from 1)		C40 H41 T42 H45 C158 T162 G183 L184 G185 G186 L187 S206 S207 S208 K211 T246 V247 S248 A249 V269 G270 N293 G294 N335 R340
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C47 H48 T49 H52 H69 E70 C100 C103 C106 C114 V118 C165 T169 R347
Catalytic site (residue number reindexed from 1) C40 H41 T42 H45 H62 E63 C93 C96 C99 C107 V111 C158 T162 R340
Enzyme Commision number 1.1.1.195: cinnamyl-alcohol dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0008270 zinc ion binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0045551 cinnamyl-alcohol dehydrogenase activity
GO:0046872 metal ion binding
Biological Process
GO:0009809 lignin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5vkt, PDBe:5vkt, PDBj:5vkt
PDBsum5vkt
PubMed28606901
UniProtC5XC49

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