Structure of PDB 1j5i Chain A Binding Site BS01

Receptor Information

>1j5i Chain A (length=113) Species: 1897 (Streptomyces carzinostaticus)

AAPTATVTPSSGLSDGTVVKVAGAGLQAGTAYDVGQCAWVDTGVLACNPA
DFSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDA
AGNGPEGVAISFN

Ligand information

• Ligand ID: NCZ
• InChI: InChI=1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+
• InChIKey: XILHLKXLRFUQFI-QLPKVWCKSA-N
• SMILES:
  CACTVS 3.341: COc1cc(C)c2ccc(O)c(C(=O)O[C@H]3[C@H](O)C=C[C@@H]3O)c2c1
  OpenEye OEToolkits 1.5.0: Cc1cc(cc2c1ccc(c2C(=O)OC3[C@H](C=C[C@H]3O)O)O)OC
  ACDLabs 10.04: O=C(OC1C(O)C=CC1O)c3c2cc(OC)cc(c2ccc3O)C
  OpenEye OEToolkits 1.5.0: Cc1cc(cc2c1ccc(c2C(=O)OC3C(C=CC3O)O)O)OC
  CACTVS 3.341: COc1cc(C)c2ccc(O)c(C(=O)O[CH]3[CH](O)C=C[CH]3O)c2c1
• Formula: C18 H18 O6
• Name: 2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC ACID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER
• ChEMBL: CHEMBL291386
• DrugBank: DB08261
• ZINC: ZINC000100036551
• PDB chain: 1j5i Chain A Residue 130

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1j5i Solution Structure of a Novel Chromoprotein Derived from Apo-Neocarzinostatin and a Synthetic Chromophore
• Resolution: N/A
• Binding residue (original residue number in PDB): C37 L45 C47 D51 G96 S98 G102 N103 E106
• Binding residue (residue number reindexed from 1): C37 L45 C47 D51 G96 S98 G102 N103 E106
• Annotation score: 1
• Binding affinity: PDBbind-CN: -logKd/Ki=3.64,Kd=230uM

Gene Ontology

Molecular Function

• GO:0003677 DNA binding

Biological Process

• GO:0006952 defense response
• GO:0042742 defense response to bacterium

External links

• PDB: RCSB:1j5i, PDBe:1j5i, PDBj:1j5i
• PDBsum: 1j5i
• PubMed: 12269815
• UniProt: P0A3R9|NCZS_STRCZ Neocarzinostatin (Gene Name=ncsA)