Structure of PDB 2wgs Chain E Binding Site BS01

Receptor Information
>2wgs Chain E (length=463) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTPDDVFKLAKDEKVEYVDVRFCDLPGIMQHFTIPASAFDKSVFDDGLAF
DGSSIRGFQSDMLLLPDPETARIDPFRAAKTLNINFFVHDPFTLEPYSRD
PRNIARKAENYLISTGIADTAYFGAEAEFYIFDSVSFDSRANGSFYEVDA
ISGWWNTGAATEADGSPNRGYKVRHKGGYFPVAPNDQYVDLRDKMLTNLI
NSGFILEKGHHEVGSGGQAEINYQFNSLLHAADDMQLYKYIIKNTAWQNG
KTVTFMPKPLFGDNGSGMHCHQSLWKDGAPLMYDETGYAGLSDTARHYIG
GLLHHAPSLLAFTNPTVNSYKRLVPGYEAPINLVYSQRNRSACVRIPITG
SNPKAKRLEFRSPDSSGNPYLAFSAMLMAGLDGIKNKIEPQAPVDKDAAS
IPQTPTQLSDVIDRLEADHEYLTEGGVFTNDLIETWISFKRENEIEPVNI
RPHPYEFALYYDV
Ligand information
Ligand ID1AZ
InChIInChI=1S/C18H19Cl2N5O3/c1-22-14-15(21-17(22)24-5-7-28-8-6-24)23(2)18(27)25(16(14)26)10-11-3-4-12(19)13(20)9-11/h3-4,9H,5-8,10H2,1-2H3
InChIKeyBFRVAZYYGGLHQS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)c3n(C)c(nc13)N4CCOCC4
OpenEye OEToolkits 1.6.1Cn1c2c(nc1N3CCOCC3)N(C(=O)N(C2=O)Cc4ccc(c(c4)Cl)Cl)C
ACDLabs 10.04Clc1ccc(cc1Cl)CN4C(=O)c3c(nc(N2CCOCC2)n3C)N(C4=O)C
FormulaC18 H19 Cl2 N5 O3
Name1-(3,4-dichlorobenzyl)-3,7-dimethyl-8-morpholin-4-yl-3,7-dihydro-1H-purine-2,6-dione
ChEMBLCHEMBL1229712
DrugBank
ZINC
PDB chain2wgs Chain E Residue 501 [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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PDB2wgs Structural Basis for the Inhibition of Mycobacterium Tuberculosis Glutamine Synthetase by Novel ATP-Competitive Inhibitors.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		Y129 G131 E133 N229 F232 H278 S280 W282 K361 R364
Binding residue
(residue number reindexed from 1)		Y122 G124 E126 N222 F225 H271 S273 W275 K354 R357
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D54 E133 E135 E219 E227 H276 R347 E366 R368
Catalytic site (residue number reindexed from 1) D51 E126 E128 E212 E220 H269 R340 E359 R361
Enzyme Commision number 6.3.1.2: glutamine synthetase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0001968 fibronectin binding
GO:0003824 catalytic activity
GO:0004356 glutamine synthetase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0035375 zymogen binding
GO:0046872 metal ion binding
Biological Process
GO:0006542 glutamine biosynthetic process
GO:0010756 positive regulation of plasminogen activation
GO:0019740 nitrogen utilization
GO:0051260 protein homooligomerization
Cellular Component
GO:0005576 extracellular region
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0009274 peptidoglycan-based cell wall
GO:0016020 membrane

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Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2wgs, PDBe:2wgs, PDBj:2wgs
PDBsum2wgs
PubMed19695264
UniProtP9WN39|GLN1B_MYCTU Glutamine synthetase (Gene Name=glnA1)

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