Structure of PDB 7cxt Chain B Binding Site BS01

Receptor Information
>7cxt Chain B (length=348) Species: 192222 (Campylobacter jejuni subsp. jejuni NCTC 11168 = ATCC 700819) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GGMQTNSKIYIAGHKGTAGTALVENLQKRGFNNLVLKTRQELDLVNQQAV
AKFFKEEKPEYVFLTAVLPCGAANVAQRADFIYENLMIQNNVIHNSFLNN
VKKLVFFGSGYMYPENAKNPLKEEYLFQGDLEYGAYSFGAAKIAGAIMCE
SYNIQYGTNFITLVLNNLYGTKANFDFGKSRVLPALLRKFHLAKLLSEGN
ITQILQDLKMNNFEEAKEYLHNFGISKKSVEIWGTGKVRREFIHSDDLAD
VAIYTMQNIDFKDLIKDRKSKNTHINIGTGIDYSIKEVALMVKNIVGFSG
ELVFNTSRPDSTMDRLMDCSKIHSLGWKHKIELKDGIKMMYEWYKTQN
Ligand information
Ligand IDNDP
InChIInChI=1S/C21H30N7O17P3/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/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyACFIXJIJDZMPPO-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
CACTVS 3.341NC(=O)C1=CN(C=CC1)[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)C1=CN(C=CC1)[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 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N
FormulaC21 H30 N7 O17 P3
NameNADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE
ChEMBLCHEMBL407009
DrugBankDB02338
ZINCZINC000008215411
PDB chain7cxt 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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PDB7cxt Crystal structure of a GDP-6-OMe-4-keto-L-xylo-heptose reductase from Campylobacter jejuni.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		G14 T15 A16 R37 L40 D41 L42 A64 V65 P67 F105 S107 K140 N164 N165 L166 R179
Binding residue
(residue number reindexed from 1)		G16 T17 A18 R39 L42 D43 L44 A66 V67 P69 F107 S109 K142 N166 N167 L168 R181
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) S107 G108 Y109 F136 K140 R179
Catalytic site (residue number reindexed from 1) S109 G110 Y111 F138 K142 R181
Enzyme Commision number 1.1.1.271: GDP-L-fucose synthase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016853 isomerase activity
GO:0050577 GDP-L-fucose synthase activity
GO:0070401 NADP+ binding
Biological Process
GO:0009226 nucleotide-sugar biosynthetic process
GO:0042351 'de novo' GDP-L-fucose biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7cxt, PDBe:7cxt, PDBj:7cxt
PDBsum7cxt
PubMed33792088
UniProtQ0P8I6

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