Structure of PDB 8a3n Chain B Binding Site BS01

Receptor Information
>8a3n Chain B (length=352) Species: 4058 (Catharanthus roseus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LDLSVKAVGWGAADASGVLQPIKFYRRVPGERDVKIRVLYSGVCNFDMEM
VRNKWGFTRYPYVFGHETAGEVVEVGSKVEKFKVGDKVAVGCMVGSCGQC
YNCQSGMENYCPEPNMADGSVYERSYGGCSNVMVVDEKFVLRWPENLPQD
KGVALLCAGVVVYSPMKHLGLDKPGKHIGVFGLGGLGSVAVKFIKAFGGK
ATVISTSRRKEKEAIEEHGADAFVVNTDSEQLKALAGTMDGVVDTTPGGR
TPMSLMLNLLKFDGAVMLVGAPESLFELPAAPLIMGRKKIIGSSTGGLKE
YQEMLDFAAKHNIVCDTEVIGIDYLSTAMERIKNLDVKYRFAIDIGNTLK
FE
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 chain8a3n Chain B Residue 1000 [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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PDB8a3n Expansion of the Catalytic Repertoire of Alcohol Dehydrogenases in Plant Metabolism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N52 V172 G193 L194 L197 S216 T217 K221 T256 P258 V280 A282 S305 L346 R351
Binding residue
(residue number reindexed from 1)		N45 V161 G182 L183 L186 S205 T206 K210 T245 P247 V269 A271 S294 L335 R340
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.1.36: geissoschizine 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:0047920 geissoschizine dehydrogenase activity
Biological Process
GO:0009753 response to jasmonic acid
GO:0009809 lignin biosynthetic process
GO:0010272 response to silver ion
GO:0035834 indole alkaloid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8a3n, PDBe:8a3n, PDBj:8a3n
PDBsum8a3n
PubMed36198083
UniProtW8JWW7|GS_CATRO Geissoschizine synthase (Gene Name=GS)

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