Structure of PDB 7q3a Chain B Binding Site BS02

Receptor Information
>7q3a Chain B (length=340) Species: 561007 (Mycobacteroides abscessus ATCC 19977) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SLSERVDAPDVVEIPSAGADLTWRAATKEDIPALFELWRAAGAVDHPTSL
VMLDELEEEFDDDDFDPALDSVIAVDSLGRVVAFGSATVKSAHETVVWVA
LDGTVHPERRGEGIGSSVLRWQEQRGLQHLAESDECLPGWLASSAEEHAV
WTIELFHRNGYESVRWWHELERDLAQPIPDVTLPEGIRIETYGPEWSEPT
RDAHNEAFRDHWGSQPEAREDWEAAHRLSAFRADLSFVAVARDAGQDIVV
AYLLSDVNEEEWEANGYSFGFVDLLGVRRDWRGRKLAQALLTHAMRAYRH
EGLQRAVLDVDADSPTGAVALYEGLGFSLVNRSISLIKQF
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 chain7q3a Chain B Residue 502 [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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PDB7q3a Biochemical, structural, and functional studies reveal that MAB_4324c from Mycobacterium abscessus is an active tandem repeat N-acetyltransferase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F219 L287 G288 V289 R294 G295 K297 A299 Q300 T328 G329 L333 Y334
Binding residue
(residue number reindexed from 1)		F208 L275 G276 V277 R282 G283 K285 A287 Q288 T316 G317 L321 Y322
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups

View graph for
Molecular Function
External links
PDB RCSB:7q3a, PDBe:7q3a, PDBj:7q3a
PDBsum7q3a
PubMed35470425
UniProtB1MJN9

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