Structure of PDB 2zw7 Chain B Binding Site BS02

Receptor Information
>2zw7 Chain B (length=293) Species: 29309 (Streptomyces verticillus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAHLRTARLELTPLDPAADARHLHHAYGDEEVMRWWTRPACADPAETERY
LTSCAAAPGARLWTIRAPDGTVPGMAGLLGGTDVPGLTWLLRRDSWGHGY
ATEAAAAVVGHALEDGGLDRVEAWIEAGNRRSLAVAARVGLTERARLAQH
YPHRPGPHEMVVLGKARAEEPLTTLAVITELPVRDVAATLRLVEAALGAR
TAFAIGDPPEFAEAALTPWSAGPRFRLAAVPGPGPVEPVRLHLDAAGTAD
SLHRRAVDAGARVDGPPVRRPWGRSEFVITLPEGHELTVSAPV
Ligand information
Ligand IDBLM
InChIInChI=1S/C55H85N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81,96H,7-13,15-16,56H2,1-6H3,(H2,57,76)(H2,59,82)(H2,60,88)(H,61,65)(H,62,84)(H,63,85)(H,66,87)(H,70,83)(H,71,86)(H2,58,69,72)/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,53+,54-/m0/s1
InChIKeyZGCQRJQBETWECF-UAPAGMARSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](O)[CH](NC(=O)[CH](C)[CH](O)[CH](C)NC(=O)[CH](NC(=O)c1nc(nc(N)c1C)[CH](CC(N)=O)NC[CH](N)C(N)=O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O[CH]3O[CH](CO)[CH](O)[CH](OC(N)=O)[CH]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C
ACDLabs 10.04O=C(N)C(N)CNC(c1nc(N)c(c(n1)C(=O)NC(C(=O)NC(C)C(O)C(C(=O)NC(C(=O)NCCc2nc(cs2)c3nc(C(=O)NCCCS(C)C)cs3)C(O)C)C)C(OC5OC(CO)C(O)C(O)C5OC4OC(CO)C(O)C(OC(=O)N)C4O)c6ncnc6)C)CC(=O)N
OpenEye OEToolkits 1.5.0Cc1c(nc(nc1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(c2c[nH]cn2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O
OpenEye OEToolkits 1.5.0Cc1c(nc(nc1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCS(C)C)O
CACTVS 3.341C[C@@H](O)[C@H](NC(=O)[C@@H](C)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)c1nc(nc(N)c1C)[C@H](CC(N)=O)NC[C@H](N)C(N)=O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]3O)c4c[nH]cn4)C(=O)NCCc5scc(n5)c6scc(n6)C(=O)NCCC[SH](C)C
FormulaC55 H85 N17 O21 S3
NameBLEOMYCIN A2;
N1-[3-(DIMETHYLSULFONIO)-PROPYL]BLEOMYCINAMIDE
ChEMBL
DrugBank
ZINC
PDB chain2zw7 Chain B Residue 403 [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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PDB2zw7 Catalytic mechanism of bleomycin N-acetyltransferase proposed on the basis of its crystal structure.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		W44 T45 L87 T90 W132 Q157 H158 W280
Binding residue
(residue number reindexed from 1)		W36 T37 L79 T82 W124 Q149 H150 W272
Annotation score1
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:2zw7, PDBe:2zw7, PDBj:2zw7
PDBsum2zw7
PubMed19889644
UniProtQ53796

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