Structure of PDB 6ofc Chain B Binding Site BS01

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 701 [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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PDB6ofc Different ways to transport ammonia in human and Mycobacterium tuberculosis NAD+synthetases.
Resolution3.14 Å
Binding residue
(original residue number in PDB)		G366 V367 S368 A398 L399 R462 T480 W490 S491 T492 D497
Binding residue
(residue number reindexed from 1)		G366 V367 S368 A398 L399 R452 T470 W480 S481 T482 D487
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
View graph for
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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