Structure of PDB 1jif Chain A Binding Site BS02

Receptor Information
>1jif Chain A (length=122) Species: 29309 (Streptomyces verticillus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVKFLGAVPVLTAVDVPANVSFWVDTLGFEKDFGDRDFAGVRRGDIRLHI
SRTEHQIVADNTSAWIEVTDPDALHEEWARAVSTDYADTSGPAMTPVGES
PAGREFAVRDPAGNCVHFTAGE
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 chain1jif Chain B Residue 402 [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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PDB1jif The 1.6-A crystal structure of the copper(II)-bound bleomycin complexed with the bleomycin-binding protein from bleomycin-producing Streptomyces verticillus.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		D60 W65 Y86 P101 R109 G113 C115
Binding residue
(residue number reindexed from 1)		D60 W65 Y86 P101 R109 G113 C115
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.20,Kd=630nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0046677 response to antibiotic

View graph for
Biological Process
External links
PDB RCSB:1jif, PDBe:1jif, PDBj:1jif
PDBsum1jif
PubMed11706014
UniProtQ53793

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