Structure of PDB 6tgv Chain D Binding Site BS01

Receptor Information
>6tgv Chain D (length=374) 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
DLLTATLLTARCPVLFAPAMHTEMWLHPATVDNVATLRRRGAVVLEPASD
SGPGRLPEAEEITTLAQLLLERADALPYDMAGVKALVTAGGTREPLDPVR
FIGNRSSGKQGYAVARVLAQRGADVTLIAGNTAGLIDPAGVEMVHIGSAT
QLRDAVSKHAPDANVLVMAAAVADFRPAHVAAASSIDLVRNDDVLAGAVR
ARADGQLPNMRAIVGFALFHARAKLERKGCDLLVVNAGWLLSADGTESAL
EHGSKTLMATRIVDSIAAFLKSQD
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain6tgv Chain B Residue 504 [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)		V63 F64 A100
Binding residue
(residue number reindexed from 1)		V62 F63 A99
Annotation score1
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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