Structure of PDB 6tgv Chain A Binding Site BS01

Receptor Information
>6tgv Chain A (length=381) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SARKRIVVGVAGGIAAYKACTVVRQLTEAGHSVRVVPTESALRFVGAATF
EALSGNPVHTGVFTDVHEVQHVRIGQQADLVVIAPATADLLARAVAGRAD
DLLTATLLTARCPVLFAPAMHTEMWLHPATVDNVATLRRRGAVVLEPASG
RLTGADSGPGRLPEAEEITTLAQLLLERADALPYDMAGVKALVTAGGTRE
PLDPVRFIGNRSSGKQGYAVARVLAQRGADVTLIAGNTAGLIDPAGVEMV
HIGSATQLRDAVSKHAPDANVLVMAAAVADFRPAHVAAPSSIDLVRNDDV
LAGAVRARADGQLPNMRAIVGFAAEVLFHARAKLERKGCDLLVVNGWLLS
ADGTESALEHGSKTLMATRIVDSIAAFLKSQ
Ligand information
Ligand IDCTP
InChIInChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyPCDQPRRSZKQHHS-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O
FormulaC9 H16 N3 O14 P3
NameCYTIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL223533
DrugBankDB02431
ZINCZINC000003861746
PDB chain6tgv Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tgv Inhibiting Mycobacterium tuberculosis CoaBC by targeting an allosteric site.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		A277 V279 D281 D309 V310 L311 F332 A333 A334
Binding residue
(residue number reindexed from 1)		A276 V278 D280 D299 V300 L301 F322 A323 A324
Annotation score4
Enzymatic activity
Enzyme Commision number 4.1.1.36: phosphopantothenoylcysteine decarboxylase.
6.3.2.5: phosphopantothenate--cysteine ligase (CTP).
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004632 phosphopantothenate--cysteine ligase activity
GO:0004633 phosphopantothenoylcysteine decarboxylase activity
GO:0010181 FMN binding
GO:0016831 carboxy-lyase activity
GO:0016874 ligase activity
GO:0046872 metal ion binding
Biological Process
GO:0015937 coenzyme A biosynthetic process
GO:0015941 pantothenate catabolic process
Cellular Component
GO:0071513 phosphopantothenoylcysteine decarboxylase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6tgv, PDBe:6tgv, PDBj:6tgv
PDBsum6tgv
PubMed33420031
UniProtA0QWT2|COABC_MYCS2 Coenzyme A biosynthesis bifunctional protein CoaBC (Gene Name=coaBC)

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