Structure of PDB 3sez Chain D Binding Site BS02

Receptor Information
>3sez Chain D (length=649) 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
GFKNNAIKLARALGVTFSEIDIGDTARLMLHTIGHVTFENVQAGLRTDYL
FRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNVNAGVPKTLIQHL
IRWVISAGEFGEKVGEVLQSVLDTEISEAKVGPFALQDFSLFQVLRYGFR
PSKIAFLAWHAWNDAERGNWPPGFPKSERPSYSLAEIRHWLQIFVQRFYS
FSQFKRSALPNGPKVSHGGALSPRGDWRAPSDMSARIWLDQIDREVPKG
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
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)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3sez 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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PDB3sez Regulation of the intersubunit ammonia tunnel in Mycobacterium tuberculosis glutamine-dependent NAD+ synthetase.
Resolution2.6529 Å
Binding residue
(original residue number in PDB)		G366 V367 S368 S373 A398 L399 R462 T480
Binding residue
(residue number reindexed from 1)		G366 V367 S368 S373 A398 L399 R446 T464
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:3sez, PDBe:3sez, PDBj:3sez
PDBsum3sez
PubMed22280445
UniProtP9WJJ3|NADE_MYCTU Glutamine-dependent NAD(+) synthetase (Gene Name=nadE)

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