Structure of PDB 4nv7 Chain A Binding Site BS01

Receptor Information
>4nv7 Chain A (length=268) Species: 266835 (Mesorhizobium japonicum MAFF 303099) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPFDLDAYLARIGYTGPRNASLDTLKALHFAHPQAIPWENIDPFLGRPVR
LDLAALQDKIVLGGRGGYCFEHNLLFMHALKALGFEVGGLAARVLWGQDA
ITARSHMLLRVELDGRTYIADVGFGGLTLTAPLLLEPGREQKTPHEPFRI
VEADDHFRLQAAIGGDWRSLYRFDLQPQYEVDYSVTNYFLSTSPTSHFLS
SVIAARAAPDRRYALRGNRLSIHHLGGRTEQTEIATAADLADTLQGLLGI
IIPDRTAFEAKVRETKIV
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 chain4nv7 Chain A Residue 301 [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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PDB4nv7 Insight into cofactor recognition in arylamine N-acetyltransferase enzymes: structure of Mesorhizobium loti arylamine N-acetyltransferase in complex with coenzyme A.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		W42 C73 W100 F130 G131 G132 I169 F204 I209 A220 R222 H229
Binding residue
(residue number reindexed from 1)		W38 C69 W96 F124 G125 G126 I163 F198 I203 A214 R216 H223
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E43 G68 C73 H112 D127
Catalytic site (residue number reindexed from 1) E39 G64 C69 H106 D121
Enzyme Commision number 2.3.1.5: arylamine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0004060 arylamine N-acetyltransferase activity
GO:0016407 acetyltransferase activity
GO:0016491 oxidoreductase activity
GO:0016746 acyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:4nv7, PDBe:4nv7, PDBj:4nv7
PDBsum4nv7
PubMed25664736
UniProtQ98D42

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