Structure of PDB 7aqg Chain A Binding Site BS01

Receptor Information

>7aqg Chain A (length=362) Species: 9606 (Homo sapiens)

PPSYVAHLASDFGVRVFQQVAQASKDRNVVFSPYGVASVLAMLQLTTGGE
TQQQIQAAMGFKIDDKGMAPALRHLYKELMGPWNKDEISTTDAIFVQRDL
KLVQGFMPHFFRLFRSTVKQVDFSEVERARFIINDWVKTHTKGMISNLLG
KGAVDQLTRLVLVNALYFNGQFKTPFPDSSTHRRLFHKSDGSTVSVPMMA
QTNKFNYTEFTTPDGHYYDILELPYHGDTLSMFIAAPYEKEVPLSALTNI
LSAQLISHWKGNMTRLPRLLVLPKFSLETEVDLRKPLENLGMTDMFRQFQ
ADFTSLSDQEPLHVAQALQKVKIEVNESGTVPEEIIMDRPFLFVVRHNPT
GTVLFMGQVMEP

Ligand information

• Ligand ID: RV2
• InChI: InChI=1S/C19H13ClN2O5/c20-13-4-5-16(15(9-13)19(25)26)22-18(24)17(23)21-14-3-1-2-11(8-14)12-6-7-27-10-12/h1-10H,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: MSFCICRWSXXZFO-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: OC(=O)c1cc(Cl)ccc1NC(=O)C(=O)Nc2cccc(c2)c3cocc3
  OpenEye OEToolkits 2.0.7: c1cc(cc(c1)NC(=O)C(=O)Nc2ccc(cc2C(=O)O)Cl)c3ccoc3
• Formula: C19 H13 Cl N2 O5
• Name: 5-Chloro-2-[[2-[3-(furan-3-yl)anilino]-2-oxoacetyl]amino]benzoic acid;
  5-chloranyl-2-[[2-[[3-(furan-3-yl)phenyl]amino]-2-oxidanylidene-ethanoyl]amino]benzoic acid;
  TM5484;
  CHEMBL4210355
• ChEMBL: CHEMBL4210355
• PDB chain: 7aqg Chain A Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7aqg Structural Insight into the Two-Step Mechanism of PAI-1 Inhibition by Small Molecule TM5484.
• Resolution: 2.27 Å
• Binding residue (original residue number in PDB): F114 T120 K122 Q123
• Binding residue (residue number reindexed from 1): F111 T117 K119 Q120
• Annotation score: 1
• Binding affinity: BindingDB: IC50=3560nM

Gene Ontology

Molecular Function

• GO:0002020 protease binding
• GO:0004867 serine-type endopeptidase inhibitor activity
• GO:0005102 signaling receptor binding
• GO:0005515 protein binding

Biological Process

• GO:0001525 angiogenesis
• GO:0010466 negative regulation of peptidase activity
• GO:0010469 regulation of signaling receptor activity
• GO:0010757 negative regulation of plasminogen activation
• GO:0010951 negative regulation of endopeptidase activity
• GO:0014912 negative regulation of smooth muscle cell migration
• GO:0030194 positive regulation of blood coagulation
• GO:0030195 negative regulation of blood coagulation
• GO:0030336 negative regulation of cell migration
• GO:0032757 positive regulation of interleukin-8 production
• GO:0033629 negative regulation of cell adhesion mediated by integrin
• GO:0035491 positive regulation of leukotriene production involved in inflammatory response
• GO:0042730 fibrinolysis
• GO:0045766 positive regulation of angiogenesis
• GO:0048260 positive regulation of receptor-mediated endocytosis
• GO:0050729 positive regulation of inflammatory response
• GO:0050829 defense response to Gram-negative bacterium
• GO:0051918 negative regulation of fibrinolysis
• GO:0061044 negative regulation of vascular wound healing
• GO:0061045 negative regulation of wound healing
• GO:0071222 cellular response to lipopolysaccharide
• GO:0090026 positive regulation of monocyte chemotaxis
• GO:0090399 replicative senescence
• GO:0097187 dentinogenesis
• GO:1901331 positive regulation of odontoblast differentiation
• GO:1902042 negative regulation of extrinsic apoptotic signaling pathway via death domain receptors
• GO:2000098 negative regulation of smooth muscle cell-matrix adhesion
• GO:2000352 negative regulation of endothelial cell apoptotic process

Cellular Component

• GO:0005576 extracellular region
• GO:0005615 extracellular space
• GO:0005886 plasma membrane
• GO:0031093 platelet alpha granule lumen
• GO:0062023 collagen-containing extracellular matrix
• GO:0070062 extracellular exosome
• GO:0097180 serine protease inhibitor complex
• GO:1904090 peptidase inhibitor complex

External links

• PDB: RCSB:7aqg, PDBe:7aqg, PDBj:7aqg
• PDBsum: 7aqg
• PubMed: 33540702
• UniProt: P05121|PAI1_HUMAN Plasminogen activator inhibitor 1 (Gene Name=SERPINE1)