Structure of PDB 4n9a Chain A Binding Site BS02

Receptor Information
>4n9a Chain A (length=356) Species: 83333 (Escherichia coli K-12) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKFTVEREHLLKPLQQVSLPILGNLLLQVADGTLSLTGTDLEMEMVARVA
LVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSL
STLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGM
LFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLD
GGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEA
GCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDV
TYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAA
YVVMPM
Ligand information
Ligand ID2J2
InChIInChI=1S/C13H12ClNO2/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(16)17)12(8)15-11/h4-6,9,15H,1-3H2,(H,16,17)/t9-/m1/s1
InChIKeyKBAOXJSNMBNBHM-SECBINFHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)[C@@H](CCC3)C(=O)O
CACTVS 3.385OC(=O)[CH]1CCCc2c1[nH]c3ccc(Cl)cc23
OpenEye OEToolkits 1.7.6c1cc2c(cc1Cl)c3c([nH]2)C(CCC3)C(=O)O
ACDLabs 12.01O=C(O)C3c2c(c1c(ccc(Cl)c1)n2)CCC3
CACTVS 3.385OC(=O)[C@@H]1CCCc2c1[nH]c3ccc(Cl)cc23
FormulaC13 H12 Cl N O2
Name(1R)-6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid
ChEMBLCHEMBL3233038
DrugBank
ZINCZINC000004018831
PDB chain4n9a Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4n9a Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		G174 R176 L177 V247 M362
Binding residue
(residue number reindexed from 1)		G166 R168 L169 V239 M354
Annotation score1
Binding affinityMOAD: Ki=64uM
PDBbind-CN: -logKd/Ki=4.19,Ki=64uM
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:4n9a, PDBe:4n9a, PDBj:4n9a
PDBsum4n9a
PubMed24592885
UniProtP0A988|DPO3B_ECOLI Beta sliding clamp (Gene Name=dnaN)

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