Structure of PDB 1hzl Chain A Binding Site BS01

Receptor Information
>1hzl Chain A (length=110) Species: 1908 (Streptomyces globisporus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APAFSVSPASGLSDGQSVSVSVSGAAAGETYYIAQCAPVGGQDACNPATA
TSFTTDASGAASFSFVVRKSYTGSTPEGTPVGSVDCATAACNLGAGNSGL
DLGHVALTFG
Ligand information
Ligand IDROM
InChIInChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1
InChIKeySAWXMTQYIIZWNU-RGEBLUSTSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(C(C(C(O1)OC23C=CC=C2c4cc5ccc4C3Oc6c(cc(cc6Cl)C(CC(=O)OCC5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C
CACTVS 3.341COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[CH]3COC(=O)C[CH]([NH3+])c4cc(O)c(O[CH]5c6ccc3cc6C7=CC=C[C]57O[CH]8OC(C)(C)[CH]([CH](O)[CH]8O)N(C)C)c(Cl)c4
CACTVS 3.341COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57O[C@@H]8OC(C)(C)[C@H]([C@@H](O)[C@H]8O)N(C)C)c(Cl)c4
OpenEye OEToolkits 1.5.0CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2c4cc5ccc4[C@H]3Oc6c(cc(cc6Cl)[C@H](CC(=O)OC[C@@H]5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C
ACDLabs 10.04O=C2C(\Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=C
FormulaC43 H45 Cl N3 O13
NameC-1027 AROMATIZED CHROMOPHORE
ChEMBL
DrugBankDB03933
ZINC
PDB chain1hzl Chain A Residue 111 [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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PDB1hzl Solution structures of C-1027 apoprotein and its complex with the aromatized chromophore.
ResolutionN/A
Binding residue
(original residue number in PDB)		Y32 C36 C45 N46 P47 S74 P76 G96 N97 S98 D101
Binding residue
(residue number reindexed from 1)		Y32 C36 C45 N46 P47 S74 P76 G96 N97 S98 D101
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0006952 defense response
GO:0042742 defense response to bacterium

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Molecular Function
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Biological Process
External links
PDB RCSB:1hzl, PDBe:1hzl, PDBj:1hzl
PDBsum1hzl
PubMed11491295
UniProtQ06110|CAGA_STRGL Antitumor antibiotic C-1027 apoprotein (Gene Name=cagA)

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