Structure of PDB 2zw4 Chain A Binding Site BS01

Receptor Information
>2zw4 Chain A (length=294) Species: 29309 (Streptomyces verticillus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HTAHLRTARLELTPLDPAADARHLHHAYGDEEVMRWWTRPACADPAETER
YLTSCAAAPGARLWTIRAPDGTVPGMAGLLGGTDVPGLTWLLRRDSWGHG
YATEAAAAVVGHALEDGGLDRVEAWIEAGNRRSLAVAARVGLTERARLAQ
HYPHRPGPHEMVVLGKARAEEPLTTLAVITELPVRDVAATLRLVEAALGA
RTAFAIGDPPEFAEAALTPWSAGPRFRLAAVPGPGPVEPVRLHLDAAGTA
DSLHRRAVDAGARVDGPPVRRPWGRSEFVITLPEGHELTVSAPV
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 chain2zw4 Chain A Residue 401 [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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PDB2zw4 Catalytic mechanism of bleomycin N-acetyltransferase proposed on the basis of its crystal structure.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R16 V40 W44 W97 L99 W104 G105 H106 G107 A109 T110 R139 R146
Binding residue
(residue number reindexed from 1)		R9 V33 W37 W90 L92 W97 G98 H99 G100 A102 T103 R132 R139
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008999 peptide-alanine-alpha-N-acetyltransferase activity
GO:0016740 transferase activity
GO:0016747 acyltransferase activity, transferring groups other than amino-acyl groups
GO:1990189 peptide-serine-alpha-N-acetyltransferase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:2zw4, PDBe:2zw4, PDBj:2zw4
PDBsum2zw4
PubMed19889644
UniProtQ53796

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