Structure of PDB 3zxr Chain B Binding Site BS01

Receptor Information
>3zxr Chain B (length=475) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTPDDVFKLAKDEKVEYVDVRFCDLPGIMQHFTIPASAFDKSVFDDGLAF
DGSSIRGFQSIHESDMLLLPDPETARIDPFRAAKTLNINFFVHDPFTLEP
YSRDPRNIARKAENYLISTGIADTAYFGAEAEFYIFDSVSFDSRANGSFY
EVDAISGWWNTGAATEADGSPNRGYKVRHKGGYFPVAPNDQYVDLRDKML
TNLINSGFILEKGHHEVGSGGQAEINYQFNSLLHAADDMQLYKYIIKNTA
WQNGKTVTFMPKPLFGDNGSGMHCHQSLWKDGAPLMYDETGYAGLSDTAR
HYIGGLLHHAPSLLAFTNPTVNSYKRLVPGYEAPINLVYSQRNRSACVRI
PITGSNPKAKRLEFRSPDSSGNPYLAFSAMLMAGLDGIKNKIEPQAPVDK
DLYELPPEEAASIPQTPTQLSDVIDRLEADHEYLTEGGVFTNDLIETWIS
FKRENEIEPVNIRPHPYEFALYYDV
Ligand information
Ligand IDIQ1
InChIInChI=1S/C21H20N4/c1-21(2,3)20-24-18(14-8-10-22-11-9-14)19(25-20)16-12-15-6-4-5-7-17(15)23-13-16/h4-13H,1-3H3,(H,24,25)
InChIKeyWOMTUQORZZQBPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)c1[nH]c(c(n1)c2cc3ccccc3nc2)c4ccncc4
CACTVS 3.385CC(C)(C)c1[nH]c(c2ccncc2)c(n1)c3cnc4ccccc4c3
ACDLabs 12.01n4c(c1cnc2c(c1)cccc2)c(c3ccncc3)nc4C(C)(C)C
FormulaC21 H20 N4
Name3-(2-TERT-BUTYL-5-(PYRIDIN-4-YL)-1H-IMIDAZOL-4-YL)QUINOLINE
ChEMBLCHEMBL2030517
DrugBank
ZINCZINC000084653608
PDB chain3zxr Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3zxr Trisubstituted Imidazoles as Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G131 F232 H278 S280 R364
Binding residue
(residue number reindexed from 1)		G128 F229 H275 S277 R361
Annotation score1
Binding affinityMOAD: ic50=0.02uM
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 E130 E132 E216 E224 H273 R344 E363 R365
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
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Biological Process
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Cellular Component
External links
PDB RCSB:3zxr, PDBe:3zxr, PDBj:3zxr
PDBsum3zxr
PubMed22369127
UniProtP9WN39|GLN1B_MYCTU Glutamine synthetase (Gene Name=glnA1)

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