Structure of PDB 6ofc Chain D Binding Site BS02

Receptor Information
>6ofc Chain D (length=661) Species: 83331 (Mycobacterium tuberculosis CDC1551) [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
GFHTKNNAIKLARALGVTFSEIDIGDTARLMLHTIGHPYSVGEKVYDVTF
ENVQAGLRTDYLFRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNV
NAGVPKTLIQHLIRWVISAGEFGEKVGEVLQSVLDTEITEAKVGPFALQD
FSLFQVLRYGFRPSKIAFLAWHAWNDAERGNWPPGFPKSERPSYSLAEIR
HWLQIFVQRFYSFSQFKRSALPNGPKVSHGGALSPRGDWRAPSDMSARIW
LDQIDREVPKG
Ligand information
Ligand IDSFH
InChIInChI=1S/C16H17N7O7S/c17-13-10-14(20-6-19-13)23(7-21-10)16-12(25)11(24)9(30-16)5-29-31(27,28)22-15(26)8-2-1-3-18-4-8/h1-4,6-7,9,11-12,16,24-25H,5H2,(H,22,26)(H2,17,19,20)/t9-,11-,12-,16-/m1/s1
InChIKeyLBBNJCOHYSTAJW-UBEDBUPSSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C3(n1c2c(nc1)c(N)ncn2)OC(C(C3O)O)COS(NC(c4cnccc4)=O)(=O)=O
OpenEye OEToolkits 2.0.7c1cc(cnc1)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
OpenEye OEToolkits 2.0.7c1cc(cnc1)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4cccnc4)[C@@H](O)[C@H]3O
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4cccnc4)[CH](O)[CH]3O
FormulaC16 H17 N7 O7 S
Name5'-O-[(pyridine-3-carbonyl)sulfamoyl]adenosine
ChEMBL
DrugBank
ZINC
PDB chain6ofc Chain A Residue 703 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ofc Different ways to transport ammonia in human and Mycobacterium tuberculosis NAD+synthetases.
Resolution3.14 Å
Binding residue
(original residue number in PDB)		G489 S491 F634 K635
Binding residue
(residue number reindexed from 1)		G485 S487 F616 K617
Annotation score2
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:6ofc, PDBe:6ofc, PDBj:6ofc
PDBsum6ofc
PubMed31911602
UniProtP9WJJ3|NADE_MYCTU Glutamine-dependent NAD(+) synthetase (Gene Name=nadE)

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