Structure of PDB 4mjq Chain A Binding Site BS01

Receptor Information
>4mjq Chain A (length=362) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKFTVEREHLLKPLQQVSGRPTLPILGNLLLQVADGTLSLTGTDLEMEMV
ARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRS
RFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYY
LNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELM
RMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDK
HLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEE
ILDVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAAS
QSAAYVVMPMRL
Ligand information
Ligand ID27R
InChIInChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
InChIKeyZBPLOVFIXSTCRZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Nc1c(CC(O)=O)cccc1C(=O)c2ccc(Br)cc2
ACDLabs 12.01O=C(c1ccc(Br)cc1)c2cccc(c2N)CC(=O)O
OpenEye OEToolkits 1.7.6c1cc(c(c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)O
FormulaC15 H12 Br N O3
Name[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;
Bromfenac
ChEMBLCHEMBL1077
DrugBankDB00963
ZINCZINC000002570817
PDB chain4mjq Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mjq DNA replication is the target for the antibacterial effects of nonsteroidal anti-inflammatory drugs.
Resolution1.73 Å
Binding residue
(original residue number in PDB)		R152 Y154 H175 R176 P242 V247
Binding residue
(residue number reindexed from 1)		R148 Y150 H171 R172 P238 V243
Annotation score1
Binding affinityMOAD: Ki=193uM
PDBbind-CN: -logKd/Ki=3.71,Ki=193uM
Enzymatic activity
Enzyme Commision number 2.7.7.7: DNA-directed DNA polymerase.
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0003887 DNA-directed DNA polymerase activity
GO:0005515 protein binding
GO:0008408 3'-5' exonuclease activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
Biological Process
GO:0006260 DNA replication
GO:0006261 DNA-templated DNA replication
GO:0006271 DNA strand elongation involved in DNA replication
GO:0006974 DNA damage response
GO:0030174 regulation of DNA-templated DNA replication initiation
GO:0032297 negative regulation of DNA-templated DNA replication initiation
GO:0042276 error-prone translesion synthesis
GO:0044787 bacterial-type DNA replication
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009360 DNA polymerase III complex
GO:0030894 replisome
GO:1990078 replication inhibiting complex
GO:1990085 Hda-beta clamp complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4mjq, PDBe:4mjq, PDBj:4mjq
PDBsum4mjq
PubMed24631121
UniProtP0A988|DPO3B_ECOLI Beta sliding clamp (Gene Name=dnaN)

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