Structure of PDB 3szg Chain D Binding Site BS02

Receptor Information
>3szg Chain D (length=658) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNFYSAYQHGFVRVAACTHHTTIGDPAANAASVLDMARACHDDGAALAVF
PELTLSGYSIEDVLLQDSLLDAVEDALLDLVTESADLLPVLVVGAPLRHR
HRIYNTAVVIHRGAVLGVVPKSYLPTYREFYERRQMAPGDGERGTIRIGG
ADVAFGTDLLFAASDLPGFVLHVEIAEDMFVPMPPSAEAALAGATVLANL
SGSPITIGRAEDRRLLARSASARCLAAYVYAAAGEGESTTDLAWDGQTMI
WENGALLAESERFPKGVRRSVADVDTELLRSERLRMGTFDDNRRHHRELT
ESFRRIDFALDPPAGDIGLLREVERFPFVPADPQRLQQDCYEAYNIQVSG
LEQRLRALDYPKVVIGVSGGLDSTHALIVATHAMDREGRPRSDILAFALP
GFKNNAIKLARALGVTFSEIDIGDTARLMLHTIGHPYSVGEKVYDVTFEN
VQAGLRTDYLFRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNVNA
GVPKTLIQHLIRWVISAGEFGEKVGEVLQSVLDTEIEAKVGPFALQDFSL
FQVLRYGFRPSKIAFLAWHAWNDAERGNWPPGFPKSERPSYSLAEIRHWL
QIFVQRFYSFSQFKRSALPNGPKVSHGGALSPRGDWRAPSDMSARIWLDQ
IDREVPKG
Ligand information
Ligand IDDND
InChIInChI=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
InChIKeySENPVEZBRZQVST-HISDBWNOSA-O
SMILES
SoftwareSMILES
CACTVS 3.385Nc1ncnc2n(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 1.7.6c1cc(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 3.385Nc1ncnc2n(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 1.7.6c1cc(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
FormulaC21 H27 N6 O15 P2
NameNICOTINIC ACID ADENINE DINUCLEOTIDE;
DEAMIDO-NAD+
ChEMBL
DrugBankDB04099
ZINCZINC000008216447
PDB chain3szg Chain D Residue 680 [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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PDB3szg Regulation of the intersubunit ammonia tunnel in Mycobacterium tuberculosis glutamine-dependent NAD+ synthetase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		V452 E455 N456 W490 S491 T492 Y493 D497 F634 K635
Binding residue
(residue number reindexed from 1)		V446 E449 N450 W484 S485 T486 Y487 D491 F613 K614
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.5.1: NAD(+) synthase (glutamine-hydrolyzing).
Gene Ontology
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:0042802 identical protein binding
Biological Process
GO:0009435 NAD biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3szg, PDBe:3szg, PDBj:3szg
PDBsum3szg
PubMed22280445
UniProtP9WJJ3|NADE_MYCTU Glutamine-dependent NAD(+) synthetase (Gene Name=nadE)

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