Structure of PDB 4mjr Chain A Binding Site BS01

Receptor Information
>4mjr Chain A (length=360) 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
LDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHL
EAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEIL
DVTYSGAEMEIGFNVSYVLDVLNALKCENVRMMLTDSVSSVQIEDAASQS
AAYVVMPMRL
Ligand information
Ligand ID0LA
InChIInChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1
InChIKeyPUXBGTOOZJQSKH-QMMMGPOBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@@H](c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O
CACTVS 3.385C[CH](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1
CACTVS 3.385C[C@H](C(O)=O)c1ccc2c([nH]c3ccc(Cl)cc23)c1
OpenEye OEToolkits 1.7.6CC(c1ccc2c3cc(ccc3[nH]c2c1)Cl)C(=O)O
ACDLabs 12.01O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)C
FormulaC15 H12 Cl N O2
Name(2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid;
(S)-carprofen
ChEMBLCHEMBL2171249
DrugBank
ZINCZINC000000020235
PDB chain4mjr 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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PDB4mjr DNA replication is the target for the antibacterial effects of nonsteroidal anti-inflammatory drugs.
Resolution1.62 Å
Binding residue
(original residue number in PDB)		R152 Y154 G174 R176 L177 V247 V360 M362
Binding residue
(residue number reindexed from 1)		R146 Y148 G168 R170 L171 V241 V354 M356
Annotation score1
Binding affinityMOAD: Ki=283uM
PDBbind-CN: -logKd/Ki=3.55,Ki=283uM
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:4mjr, PDBe:4mjr, PDBj:4mjr
PDBsum4mjr
PubMed24631121
UniProtP0A988|DPO3B_ECOLI Beta sliding clamp (Gene Name=dnaN)

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