Structure of PDB 1ozp Chain A Binding Site BS01

Receptor Information
>1ozp 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 IDACO
InChIInChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
InChIKeyZSLZBFCDCINBPY-ZSJPKINUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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
ACDLabs 10.04O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C
CACTVS 3.341CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 1.5.0CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
FormulaC23 H38 N7 O17 P3 S
NameACETYL COENZYME *A
ChEMBLCHEMBL1230809
DrugBank
ZINCZINC000008551095
PDB chain1ozp Chain A Residue 600 [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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PDB1ozp Crystal structure of mycothiol synthase (Rv0819) from Mycobacterium tuberculosis shows structural homology to the GNAT family of N-acetyltransferases.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		L80 V81 V82 R87 R88 G90 G92 T93 W110 P117 A118 A120 T121 A124
Binding residue
(residue number reindexed from 1)		L75 V76 V77 R82 R83 G85 G87 T88 W105 P112 A113 A115 T116 A119
Annotation score4
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:1ozp, PDBe:1ozp, PDBj:1ozp
PDBsum1ozp
PubMed12930994
UniProtP9WJM7|MSHD_MYCTU Mycothiol acetyltransferase (Gene Name=mshD)

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