Structure of PDB 7nwr Chain B Binding Site BS01

Receptor Information
>7nwr Chain B (length=426) Species: 818 (Bacteroides thetaiotaomicron) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIKPATGRLGVLVVGVGGAVATTMIVGTLASRKGLAKPIGSITQLATMRM
ENNEEKLIKDVVPLTDLNDIVFGGWDIFPDNAYEAAMYAEVLKEKDLNGV
KDELEAIKPMPAAFDHNWAKRLNGTHIKKAATRWEMVEQLRQDIRDFKAA
NNCERVVVLWAASTEIYIPLSDEHMSLAALEKAMKDNNTEVISPSMCYAY
AAIAEDAPFVMGAPNLCVDTPAMWEFSKQKNVPISGKDFKSGQTLMKTVL
APMFKTRMLGVNGWFSTNILGNRDGEVLDDPDNFKTKEVSKLSVIDTIFE
PEKYPDLYGDVYHKVRINYYPPRKDNKEAWDNIDIFGWMGYPMEIKVNFL
CRDSILAAPIALDLVLFSDLAMRAGMCGIQTWLSFFCKSPMHDFEHQPEH
DLFTQWRMVKQTLRNMIGEKEPDYLA
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
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)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]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)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain7nwr Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nwr Characterization of inositol lipid metabolism in gut-associated Bacteroidetes.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V17 G18 G21 A22 V23 D79 I80 F81 A115 A164 A165 S166 T167 Y201 D241A F242 S244 R276 D277 K290 D356 A360
Binding residue
(residue number reindexed from 1)		V14 G15 G18 A19 V20 D76 I77 F78 A112 A161 A162 S163 T164 Y198 D238 F239 S241 R273 D274 K287 D353 A357
Annotation score1
Enzymatic activity
Enzyme Commision number 5.5.1.4: inositol-3-phosphate synthase.
Gene Ontology
Molecular Function
GO:0004512 inositol-3-phosphate synthase activity
GO:0016853 isomerase activity
Biological Process
GO:0006021 inositol biosynthetic process
GO:0008654 phospholipid biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7nwr, PDBe:7nwr, PDBj:7nwr
PDBsum7nwr
PubMed35725777
UniProtQ8A7J8|INO1_BACTN Inositol-3-phosphate synthase 1 (Gene Name=BT_1526)

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