Structure of PDB 3seq Chain A Binding Site BS02

Receptor Information
>3seq Chain A (length=661) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMNFYSAYQHGFVRVAACTHHTTIGDPAANAASVLDMARACHDDGAALAV
FPELTLSGYSIEDVLLQDSLLDAVEDALLDLVTESADLLPVLVVGAPLRH
RHRIYNTAVVIHRGAVLGVVPKSYLPTYREFYERRQMAPGDGERGTIRIG
GADVAFGTDLLFAASDLPGFVLHVEIAEDMFVPMPPSAEAALAGATVLAN
LSGSPITIGRAEDRRLLARSASARCLAAYVYAAAGEGESTTDLAWDGQTM
IWENGALLAESERFPKGVRRSVADVDTELLRSERLRMGTFDDNRRHHREL
TESFRRIDFALDPPAGDIGLLREVERFPFVPADPQRLQQDCYEAYNIQVS
GLEQRLRALDYPKVVIGVSGGLDSTHALIVATHAMDREGRPRSDILAFAL
PGFKNNAIKLARALGVTFSEIDIGDTARLMLHTIGHPYSVGEKVYDVTFE
NVQAGLRTDYLFRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNVN
AGVPKTLIQHLIRWVISAGEFGEKVGEVLQSVLDTEITSEAKVGPFALQD
FSLFQVLRYGFRPSKIAFLAWHAWNDAERGNWPPGFPKSERPSYSLAEIR
HWLQIFVQRFYSFSQFKRSALPNGPKVSHGGALSPRGDWRAPSDMSARIW
LDQIDREVPKG
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 chain3seq Chain A Residue 681 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3seq Regulation of the intersubunit ammonia tunnel in Mycobacterium tuberculosis glutamine-dependent NAD+ synthetase.
Resolution2.7342 Å
Binding residue
(original residue number in PDB)		V452 E485 W490 T492 Y493 D497 F634 K635
Binding residue
(residue number reindexed from 1)		V447 E480 W485 T487 Y488 D492 F616 K617
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
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Cellular Component
External links
PDB RCSB:3seq, PDBe:3seq, PDBj:3seq
PDBsum3seq
PubMed22280445
UniProtP9WJJ3|NADE_MYCTU Glutamine-dependent NAD(+) synthetase (Gene Name=nadE)

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