Structure of PDB 4n99 Chain A Binding Site BS01

Receptor Information
>4n99 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]
MKFTVEREHLLKPLQQVSGPLPILGNLLLQVADGTLSLTGTDLEMEMVAR
VALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRF
SLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLN
GMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRM
LNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGC
DLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTY
SGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQSAAYV
VMPMRL
Ligand information
Ligand ID2J1
InChIInChI=1S/C13H12ClNO2/c14-10-5-8-7-3-1-2-4-11(7)15-12(8)6-9(10)13(16)17/h5-6,15H,1-4H2,(H,16,17)
InChIKeyQPXAEUZWZDSOOF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c1c(Cl)cc2c(c1)nc3c2CCCC3
OpenEye OEToolkits 1.7.6c1c2c(cc(c1Cl)C(=O)O)[nH]c3c2CCCC3
CACTVS 3.385OC(=O)c1cc2[nH]c3CCCCc3c2cc1Cl
FormulaC13 H12 Cl N O2
Name6-chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid
ChEMBLCHEMBL1466999
DrugBank
ZINCZINC000000807911
PDB chain4n99 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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PDB4n99 Discovery of lead compounds targeting the bacterial sliding clamp using a fragment-based approach.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H175 P242 V247 S346
Binding residue
(residue number reindexed from 1)		H169 P232 V237 S336
Annotation score1
Binding affinityMOAD: Ki=216uM
PDBbind-CN: -logKd/Ki=3.67,Ki=216uM
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
View graph for
Cellular Component
External links
PDB RCSB:4n99, PDBe:4n99, PDBj:4n99
PDBsum4n99
PubMed24592885
UniProtP0A988|DPO3B_ECOLI Beta sliding clamp (Gene Name=dnaN)

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