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Receptor Information

>1xng Chain B (length=262) Species: 210 (Helicobacter pylori) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KDYQKLIVYLCDFLEKEVQKRGFKKVVYGLSGGLDSAVVGVLCQKVFKEN
AHALLMPSSVSMPENKTDALNLCEKFSIPYTEYSIAPYDAIFSSHFKDAS
LTRKGNFCARLRMAFLYDYSLKSDSLVIGTSNKSERMLGYGTLFGDLACA
INPIGELFKTEVYELARRLNIPKKILNKPPSADLFVGQSDEKDLGYPYSV
IDPLLKDIEALFQTKPIDTETLAQLGYDEILVKNITSRIQKNAFKLELPA
IAKRFNPELEHH

Ligand ID

DND

InChI

InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1

InChIKey

SENPVEZBRZQVST-HISDBWNOSA-O

SMILES

Software	SMILES
CACTVS 3.385	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)[n+]5cccc(c5)C(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6	c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O
CACTVS 3.385	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6	c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)O

Formula

C21 H27 N6 O15 P2

Name

NICOTINIC ACID ADENINE DINUCLEOTIDE;
DEAMIDO-NAD+

PDB chain

1xng Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1xng Crystal structure of NH3-dependent NAD+ synthetase from Helicobacter pylori
Resolution	1.7 Å
Binding residue (original residue number in PDB)	R23 F25 Y119 S122 L123 L128 A152
Binding residue (residue number reindexed from 1)	R21 F23 Y117 S120 L121 L126 A150
Annotation score	5

Catalytic site (original residue number in PDB)	D37 E137
Catalytic site (residue number reindexed from 1)	D35 E135
Enzyme Commision number	6.3.1.5: NAD(+) synthase.

	Molecular Function
GO:0003952	NAD+ synthase (glutamine-hydrolyzing) activity
GO:0004359	glutaminase activity
GO:0005524	ATP binding
GO:0008795	NAD+ synthase activity
GO:0016874	ligase activity
GO:0046872	metal ion binding

	Biological Process
GO:0009435	NAD biosynthetic process

	Cellular Component
GO:0005737	cytoplasm

PDB	RCSB:1xng, PDBe:1xng, PDBj:1xng
PDBsum	1xng
PubMed	15645437
UniProt	O25096\|NADE_HELPY NH(3)-dependent NAD(+) synthetase (Gene Name=nadE)

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Structure of PDB 1xng Chain B Binding Site BS01