Structure of PDB 1p0h Chain A Binding Site BS01

Receptor Information
>1p0h Chain A (length=290) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALDWRSALTADEQRSVRALVTATTAVDGVAPVGEQVLRELGQQRTEHLLV
AGSRPGGPIIGYLNLSPPGGAMAELVVHPQSRRRGIGTAMARAALAKTAG
RNQFWAHGTLDPARATASALGLVGVRELIQMRRPLRDIPEPTIPDGVVIR
TYAGTSDDAELLRVNNAAFAGHPEQGGWTAVQLAERRGEAWFDPDGLILA
FGDGRLLGFHWTKVHPDHPGLGEVYVLGVDPAAQRRGLGQMLTSIGIVSL
ARRLVEPAVLLYVESDNVAAVRTYQSLGFTTYSVDTAYAL
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
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)OP(=O)(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[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain1p0h Chain A Residue 601 [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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PDB1p0h Crystal structure of mycothiol synthase (Rv0819) from Mycobacterium tuberculosis shows structural homology to the GNAT family of N-acetyltransferases.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		F174 V237 L238 V240 Q245 R246 G248 G250 Q251 A289 A290 R292 T293
Binding residue
(residue number reindexed from 1)		F169 V226 L227 V229 Q234 R235 G237 G239 Q240 A269 A270 R272 T273
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.189: mycothiol synthase.
Gene Ontology
Molecular Function
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0035447 mycothiol synthase activity
Biological Process
GO:0010125 mycothiol biosynthetic process
GO:0010126 mycothiol metabolic process
GO:0051701 biological process involved in interaction with host
GO:0070301 cellular response to hydrogen peroxide
GO:0071468 cellular response to acidic pH
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1p0h, PDBe:1p0h, PDBj:1p0h
PDBsum1p0h
PubMed12930994
UniProtP9WJM7|MSHD_MYCTU Mycothiol acetyltransferase (Gene Name=mshD)

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