Structure of PDB 4ic0 Chain C Binding Site BS01

Receptor Information
>4ic0 Chain C (length=366) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSYVAHLASDFGVRVFQQVAQASKDRNVVFSPYGVASVLAMLQLTTGGET
QQQIQAAMGFKIDDKGMAPALRHLYKELMGPWNKDEISTTDAIFVQRDLK
LVQGFMPHFFRLFRSTVKQVDFSEVERARFIINDWVKTHTKGMISHLLGT
GAVQQLTRLVLVNALYFNGQWKTPFPDSSTHRRLFHKSDGSTVSVPMMAQ
TNKFNYTEFTTPDGHYYDILELPYHGDTLSMFIAAPYEKEVPLSALTNIL
SAQLISHWKGNMTRLPRLLVLPKFSLETEVDLRKPLENLGMTDMFRQFQA
DFTSLSDQEPLHVALALQKVKIEVNESVIVSARMAPEEIIIDRPFLFVVR
HNPTGTVLFMGQVMEP
Ligand information
Ligand IDGDE
InChIInChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChIKeyLNTHITQWFMADLM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2c1c(cc(c(c1O)O)O)C(=O)O
CACTVS 3.370OC(=O)c1cc(O)c(O)c(O)c1
ACDLabs 12.01O=C(O)c1cc(O)c(O)c(O)c1
FormulaC7 H6 O5
Name3,4,5-trihydroxybenzoic acid;
Gallate
ChEMBLCHEMBL288114
DrugBank
ZINCZINC000000001504
PDB chain4ic0 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ic0 Crystal Structure of PAI-1 in Complex with Gallate
Resolution2.32 Å
Binding residue
(original residue number in PDB)		Y79 T94 D95
Binding residue
(residue number reindexed from 1)		Y75 T90 D91
Annotation score1
Binding affinityBindingDB: IC50=6.6e+3nM
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4ic0, PDBe:4ic0, PDBj:4ic0
PDBsum4ic0
PubMed
UniProtP05121|PAI1_HUMAN Plasminogen activator inhibitor 1 (Gene Name=SERPINE1)

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