Structure of PDB 6k3g Chain B Binding Site BS01

Receptor Information
>6k3g Chain B (length=356) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPEVEHPVKAFGWAARDTSGHLSPFHFSRRATGEHDVQFKVLYCGICHSD
LHMIKNEWGFTKYPIVPGHEIVGIVTEVGSKVEKFKVGDKVGVGCLVGSC
RKCDMCTKDLENYCPGQILTYSATYTDGTTTYGGYSDLMVADEHFVIRWP
ENLPMDIGAPLLCAGITTYSPLRYFGLDKPGTHVGVVGLGGLGHVAVKFA
KAFGAKVTVISTSESKKQEALEKLGADSFLVSRDPEQMKAAAASLDGIID
TVSAIHPIMPLLSILKSHGKLILVGAPEKPLELPSFPLIAGRKIIAGSAI
GGLKETQEMIDFAAKHNVLPDVELVSMDYVNTAMERLLKADVKYRFVIDV
ANTLKS
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 chain6k3g Chain B Residue 401 [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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PDB6k3g Structural studies on 10-hydroxygeraniol dehydrogenase: A novel linear substrate-specific dehydrogenase from Catharanthus roseus.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		H51 S52 H55 W61 C166 T170 G191 L192 G193 G194 L195 S214 T215 S216 K219 T254 V255 S256 A257 V277 G278 A279 A302 I303 R348
Binding residue
(residue number reindexed from 1)		H48 S49 H52 W58 C163 T167 G188 L189 G190 G191 L192 S211 T212 S213 K216 T251 V252 S253 A254 V274 G275 A276 A299 I300 R345
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) C50 S52 H55 H72 C166
Catalytic site (residue number reindexed from 1) C47 S49 H52 H69 C163
Enzyme Commision number 1.1.1.324: 8-hydroxygeraniol dehydrogenase.
Gene Ontology
Molecular Function
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
GO:0102311 8-hydroxygeraniol dehydrogenase activity
Biological Process
GO:0009809 lignin biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6k3g, PDBe:6k3g, PDBj:6k3g
PDBsum6k3g
PubMed32181958
UniProtQ6V4H0|10HGO_CATRO 8-hydroxygeraniol dehydrogenase (Gene Name=10HGO)

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