Structure of PDB 4xyc Chain S Binding Site BS01

Receptor Information
>4xyc Chain S (length=466) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KTPDDVFKLAKDEKVEYVDVRFCDLPGIMQHFTIPASAFDKSVFDDGLAF
DGHESDMLLLPDPETARIDPFRAAKTLNINFFVHDPFTLEPYSRDPRNIA
RKAENYLISTGIADTAYFGAEAEFYIFDSVSFDSRANGSFYEVDAISGWW
NTGAATEADGSPNRGYKVRHKGGYFPVAPNDQYVDLRDKMLTNLINSGFI
LEKGHHEVGSGGQAEINYQFNSLLHAADDMQLYKYIIKNTAWQNGKTVTF
MPKPLFGDNGSGMHCHQSLWKDGAPLMYDETGYAGLSDTARHYIGGLLHH
APSLLAFTNPTVNSYKRLVPGYEAPINLVYSQRNRSACVRIPITGSNPKA
KRLEFRSPDSSGNPYLAFSAMLMAGLDGIKNKIEPQAPVDKDLYELPPEE
AASIPQTPTQLSDVIDRLEADHEYLTEGGVFTNDLIETWISFKRENEIEP
VNIRPHPYEFALYYDV
Ligand information
Ligand ID2K9
InChIInChI=1S/C19H11N3O/c23-19-18-20-9-10-22(18)16-11-15-13(12-5-2-1-3-6-12)7-4-8-14(15)17(16)21-19/h1-11H
InChIKeySFZNDQGUHVYHPD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1N=C2C(=Cc3c(cccc23)c4ccccc4)n5ccnc15
ACDLabs 12.01O=C4N=C2C(=Cc3c(c1ccccc1)cccc23)n5ccnc45
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cccc3c2C=C4C3=NC(=O)c5n4ccn5
FormulaC19 H11 N3 O
Name9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one
ChEMBL
DrugBank
ZINCZINC000230506472
PDB chain4xyc Chain S Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4xyc Nanomolar inhibitors of Mycobacterium tuberculosis glutamine synthetase 1: Synthesis, biological evaluation and X-ray crystallographic studies.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		Y125 F228 H274 S276 W278 A358 R360
Binding residue
(residue number reindexed from 1)		Y117 F220 H266 S268 W270 A350 R352
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D50 E129 E131 E215 E223 H272 R343 E362 R364
Catalytic site (residue number reindexed from 1) D51 E121 E123 E207 E215 H264 R335 E354 R356
Enzyme Commision number 6.3.1.2: glutamine synthetase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004356 glutamine synthetase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0006542 glutamine biosynthetic process
GO:0019740 nitrogen utilization
Cellular Component
GO:0005737 cytoplasm
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:4xyc, PDBe:4xyc, PDBj:4xyc
PDBsum4xyc
PubMed25770781
UniProtP9WN38|GLN1B_MYCTO Glutamine synthetase (Gene Name=glnA1)

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