Structure of PDB 3rba Chain A Binding Site BS01

Receptor Information
>3rba Chain A (length=157) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTGAVCPGSFDPVTLGHVDIFERAAAQFDEVVVAILVNPAKTGMFDLDER
IAMVKESTTHLPNLRVQVGHGLVVDFVRSCGMTAIVKGLRTGTDFEYELQ
MAQMNKHIAGVDTFFVATAPRYSFVSSSLAKEVAMLGGDVSELLPEPVNR
RLRDRLN
Ligand information
Ligand IDCOD
InChIInChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyKDTSHFARGAKYJN-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
CACTVS 3.341CC(C)(CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)C(C(=O)NCCC(=O)NCCS)O
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC21 H35 N7 O13 P2 S
NameDEPHOSPHO COENZYME A
ChEMBL
DrugBankDB03170
ZINCZINC000008551261
PDB chain3rba Chain A Residue 3000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rba Three-Dimensional Structure of Phosphopantetheine Adenylyltransferase from Mycobacterium Tuberculosis in the Apo Form and in Complexes with Coenzyme A and Dephosphocoenzyme A
Resolution1.59 Å
Binding residue
(original residue number in PDB)		S9 H17 I20 V73 K87 G88 N105 T118 V125
Binding residue
(residue number reindexed from 1)		S9 H17 I20 V73 K87 G88 N105 T118 V125
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H17 K41 R90 S127
Catalytic site (residue number reindexed from 1) H17 K41 R90 S127
Enzyme Commision number 2.7.7.3: pantetheine-phosphate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004595 pantetheine-phosphate adenylyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0015937 coenzyme A biosynthetic process
GO:0034214 protein hexamerization
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3rba, PDBe:3rba, PDBj:3rba
PDBsum3rba
PubMed
UniProtP9WPA5|COAD_MYCTU Phosphopantetheine adenylyltransferase (Gene Name=coaD)

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