Structure of PDB 2b58 Chain A Binding Site BS01

Receptor Information
>2b58 Chain A (length=167) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVIRPATAADCSDILRLIKELARYEYMEEQVILTEKDLLEDGFGEHPFYH
CLVAEVPKEHWTPEGHSIVGFAMYYFTYDPWIGKLLYLEDFFVMSDYRGF
GIGSEILKNLSQVAMRCRCSSMHFLVAEWNEPSINFYKRRGASDLSSEEG
WRLFKIDKEYLLKMATE
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 chain2b58 Chain A Residue 172 [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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PDB2b58 Structures of wild-type and mutant human spermidine/spermine N1-acetyltransferase, a potential therapeutic drug target
Resolution1.95 Å
Binding residue
(original residue number in PDB)		Y27 F94 F95 V96 R101 G102 F103 G104 I105 G106 S107 F139 R142
Binding residue
(residue number reindexed from 1)		Y24 F91 F92 V93 R98 G99 F100 G101 I102 G103 S104 F136 R139
Annotation score3
Enzymatic activity
Enzyme Commision number 2.3.1.57: diamine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0004145 diamine N-acetyltransferase activity
GO:0005515 protein binding
GO:0008080 N-acetyltransferase activity
GO:0016746 acyltransferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:0019809 spermidine binding
GO:0042802 identical protein binding
Biological Process
GO:0001525 angiogenesis
GO:0006596 polyamine biosynthetic process
GO:0009447 putrescine catabolic process
GO:0032918 spermidine acetylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2b58, PDBe:2b58, PDBj:2b58
PDBsum2b58
PubMed16455797
UniProtP21673|SAT1_HUMAN Diamine acetyltransferase 1 (Gene Name=SAT1)

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