Structure of PDB 3zxv Chain A Binding Site BS01

Receptor Information
>3zxv Chain A (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 IDMXI
InChIInChI=1S/C23H24N4O/c1-23(2,3)22-26-20(21(27-22)17-9-10-25-19(24)13-17)16-6-5-15-12-18(28-4)8-7-14(15)11-16/h5-13H,1-4H3,(H2,24,25)(H,26,27)
InChIKeyKTHRIEHJGYTJED-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc2cc(ccc2c1)c3nc([nH]c3c4ccnc(N)c4)C(C)(C)C
OpenEye OEToolkits 2.0.7CC(C)(C)c1[nH]c(c(n1)c2ccc3cc(ccc3c2)OC)c4ccnc(c4)N
FormulaC23 H24 N4 O
Name4-(2-TERT-BUTYL-4-(6-METHOXYNAPHTHALEN-2-YL)-3H-IMIDAZOL-4-YL)PYRIDIN-2-AMINE
ChEMBLCHEMBL2030513
DrugBank
ZINCZINC000084757694
PDB chain3zxv Chain A 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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PDB3zxv Trisubstituted Imidazoles as Mycobacterium Tuberculosis Glutamine Synthetase Inhibitors.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		Y129 G131 F232 H278 S280 K361 R364
Binding residue
(residue number reindexed from 1)		Y126 G128 F229 H275 S277 K358 R361
Annotation score1
Binding affinityMOAD: ic50=0.049uM
PDBbind-CN: -logKd/Ki=7.31,IC50=0.049uM
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:3zxv, PDBe:3zxv, PDBj:3zxv
PDBsum3zxv
PubMed22369127
UniProtP9WN39|GLN1B_MYCTU Glutamine synthetase (Gene Name=glnA1)

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