Structure of PDB 5a4d Chain A Binding Site BS01

Receptor Information
>5a4d Chain A (length=327) Species: 3702 (Arabidopsis thaliana) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GKLMHALQYNSYGGGAAGLEHVQVPVPTPKSNEVCLKLEATSLNPVDWKI
QKGMIRPFLPRKFPCIPATDVAGEVVEVGSGVKNFKAGDKVVAVLSHLGG
GGLAEFAVATEKLTVKRPQEVGAAEAAALPVAGLTALQALTNPAGLKLDG
TGKKANILVTAASGGVGHYAVQLAKLANAHVTATCGARNIEFVKSLGADE
VLDYKTPEGAALKSPSGKKYDAVVHCANGIPFSVFEPNLSENGKVIDITP
GPNAMWTYAVKKITMSKKQLVPLLLIPKAENLEFMVNLVKEGKVKTVIDS
KHPLSKAEDAWAKSIDGHATGKIIVEP
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 chain5a4d Chain A Residue 1330 [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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PDB5a4d Crystal Structure of the Chloroplastic Oxoene Reductase ceQORH from Arabidopsis thaliana.
Resolution2.807 Å
Binding residue
(original residue number in PDB)		P47 K51 A163 S165 G166 G167 V168 G188 R190 Y206 C228 A229 I250 T251 L277 G319 H320 A321
Binding residue
(residue number reindexed from 1)		P45 K49 A161 S163 G164 G165 V166 G186 R188 Y204 C226 A227 I248 T249 L275 G317 H318 A319
Annotation score4
Enzymatic activity
Enzyme Commision number 1.3.1.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
Cellular Component
GO:0000325 plant-type vacuole
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009507 chloroplast
GO:0009528 plastid inner membrane
GO:0009535 chloroplast thylakoid membrane
GO:0009706 chloroplast inner membrane
GO:0009941 chloroplast envelope

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:5a4d, PDBe:5a4d, PDBj:5a4d
PDBsum5a4d
PubMed28337214
UniProtQ9SV68|QORH_ARATH Chloroplast envelope quinone oxidoreductase homolog (Gene Name=CEQORH)

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