Structure of PDB 3seq Chain B Binding Site BS01

Receptor Information
>3seq Chain B (length=658) 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
PGFNNAIKLARALGVTFSEIDIGDTARLMLHTIGHPYSVGEKVYDVTFEN
VQAGLRTDYLFRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNVNA
GVPKTLIQHLIRWVISAGEFGEKVGEVLQSVLDTEITAKVGPFALQDFSL
FQVLRYGFRPSKIAFLAWHAWNDAERGNWPPGFPKSERPSYSLAEIRHWL
QIFVQRFYSFSQFKRSALPNGPKVSHGGALSPRGDWRAPSDMSARIWLDQ
IDREVPKG
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain3seq Chain B Residue 680 [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)		G366 V367 S368 G370 D372 S373 L399 R462 T480
Binding residue
(residue number reindexed from 1)		G367 V368 S369 G371 D373 S374 L400 R456 T474
Annotation score3
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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