Structure of PDB 1ewj Chain A Binding Site BS01

Receptor Information
>1ewj Chain A (length=119) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TDQATPNLPSRDFDSTAAFYERLGFGIVFRDAGWMILQRGDLMLEFFAHP
GLDPLASWFSCCLRLDDLAEFYRQCKSVGIQETSSGYPRIHAPELQEWGG
TMAALVDPDGTLLRLIQNE
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 chain1ewj Chain A Residue 1001 [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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PDB1ewj Crystal structures of the transposon Tn5-carried bleomycin resistance determinant uncomplexed and complexed with bleomycin.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		L56 A57 S58 W59 R65 S86 G87 R90 W99 G111 L113 R115 N119
Binding residue
(residue number reindexed from 1)		L55 A56 S57 W58 R64 S85 G86 R89 W98 G110 L112 R114 N118
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.49,Kd=32nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0046677 response to antibiotic

View graph for
Biological Process
External links
PDB RCSB:1ewj, PDBe:1ewj, PDBj:1ewj
PDBsum1ewj
PubMed11134052
UniProtP13081|BLE_KLEPN Bleomycin resistance protein (Gene Name=ble)

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