Structure of PDB 4aqh Chain A Binding Site BS01

Receptor Information
>4aqh Chain A (length=382) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHMVHHPPSYVAHLASDFGVRVFQQVAQASKDRNVVFSPYGVASVLAMLQ
LTTGGETQQQIQAAMGFKIDDKGMAPALRHLYKELMGPWNKDEISTTDAI
FVQRDLKLVQGFMPHFFRLFRSTVKQVDFSEVERARFIINDWVKTHTKGM
ISNLLGKGAVDQLTRLVLVNALYFNGQWKTPFPDSSTHRRLFHKSDGSTV
SVPMMAQTNKFNYTEFTTPDGHYYDILELPYHGDTLSMFIAAPYEKEVPL
SALTNILSAQLISHWKGNMTRLPRLLVLPKFSLETEVDLRKPLENLGMTD
MFRQFQADFTSLSDQEPLHVAQALQKVKIEVNESGTVASSSTAVIVSARM
APEEIIMDRPFLFVVRHNPTGTVLFMGQVMEP
Ligand information
Ligand IDTB7
InChIInChI=1S/C15H19N5O3/c1-15(2,3)23-14(22)20-7-9(8-20)17-13-18-11-10(12(21)19-13)5-4-6-16-11/h4-6,9H,7-8H2,1-3H3,(H2,16,17,18,19,21)
InChIKeyCKUDSTVQYFRZJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3c(cccn3)C(=O)N2
CACTVS 3.385CC(C)(C)OC(=O)N1CC(C1)NC2=Nc3ncccc3C(=O)N2
ACDLabs 12.01O=C2c3cccnc3N=C(NC1CN(C(=O)OC(C)(C)C)C1)N2
FormulaC15 H19 N5 O3
NameTERT-BUTYL 3-[(4-OXO-3H-PYRIDO[2,3-D]PYRIMIDIN-2-YL)AMINO]AZETIDINE-1-CARBOXYLATE
ChEMBL
DrugBank
ZINCZINC000095920985
PDB chain4aqh Chain A Residue 1380 [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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PDB4aqh Characterization of a Small Molecule Inhibitor of Plasminogen Activator Inhibitor Type 1 that Accelerates the Transition Into the Latent Conformation
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y37 S41 L75 R76 L78 Y79 T94 D95 F117 R118
Binding residue
(residue number reindexed from 1)		Y40 S44 L78 R79 L81 Y82 T97 D98 F120 R121
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.54,Kd=0.29uM
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:4aqh, PDBe:4aqh, PDBj:4aqh
PDBsum4aqh
PubMed23155046
UniProtP05121|PAI1_HUMAN Plasminogen activator inhibitor 1 (Gene Name=SERPINE1)

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