Structure of PDB 3sxn Chain A Binding Site BS01

Receptor Information
>3sxn Chain A (length=402) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MITPRTLHTITDDDWTRIALLARFAFGDIEPEQTQAAWRSMVPEDATVVV
PDETDDAFVGQSLYLDMQLTVPGGEVLPVAGISFVAVAPTHRRRGVLRAM
YTELHDRIARAGYPLAVLTASEGGIYGRFGYGVATIEQHVSVDRRLAQFH
PAAPDPGGVRMLVPADHRDGLADIYDRWRRRTPGGLVRPDALWDDLLADR
PESRRGGGELFAFGHQDGYALYRVDRGPDGRRSAHVVELTAVTADAHAAL
WRALLGLDLIDRVSIGTHPHDPLPYLLTDPRQAQVTASADDLWIRIMNVP
AALEARRYQADLDVVLDVADGFRSDGGRFALQISGGRARCTTTDAPADIE
IDLDVLGGLYLGAHRVDGFAAANRLRSKDSELLQQFGAAFAGDMPAELGY
GF
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 chain3sxn Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3sxn Mycobacterium tuberculosis Eis protein initiates suppression of host immune responses by acetylation of DUSP16/MKP-7
Resolution2.03 Å
Binding residue
(original residue number in PDB)		F26 V85 A86 V87 R92 R93 G95 V96 L97 R98 S121 G124 I125 Y126 R128
Binding residue
(residue number reindexed from 1)		F26 V85 A86 V87 R92 R93 G95 V96 L97 R98 S121 G124 I125 Y126 R128
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) L21
Catalytic site (residue number reindexed from 1) L21
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008080 N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0034069 aminoglycoside N-acetyltransferase activity
Biological Process
GO:0030649 aminoglycoside antibiotic catabolic process
Cellular Component
GO:0005576 extracellular region
GO:0044161 host cell cytoplasmic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3sxn, PDBe:3sxn, PDBj:3sxn
PDBsum3sxn
PubMed22547814
UniProtA0QY29

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