Structure of PDB 6ofc Chain B Binding Site BS03

Receptor Information
>6ofc Chain B (length=669) 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
GFATGEHTKNNAIKLARALGVTFSEIDIGDTARLMLHTIGHVTFENVQAG
LRTDYLFRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNVNAGVPK
TLIQHLIRWVISAGEFGEKVGEVLQSVLDTEITPELIPTGEEELQSSEAK
VGPFALQDFSLFQVLRYGFRPSKIAFLAWHAWNDAERGNWPPGFPKSERP
SYSLAEIRHWLQIFVQRFYSFSQFKRSALPNGPKVSHGGALSPRGDWRAP
SDMSARIWLDQIDREVPKG
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 B 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)		R354 L358 G475 I476 H501
Binding residue
(residue number reindexed from 1)		R354 L358 G465 I466 H491
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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