Structure of PDB 4cik Chain A Binding Site BS01

Receptor Information
>4cik Chain A (length=81) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SECKTGNGKNYRGTMSKTKNGITCQKWSSTSPHRPRFSPATHPSEGLEEN
YCRNPDNDPQGPWCYTTDPEKRYDYCDILEC
Ligand information
Ligand IDXO3
InChIInChI=1S/C15H18N2O2/c18-15-10-14(19-17-15)12-6-7-16-13(9-12)8-11-4-2-1-3-5-11/h1-5,10,12-13,16H,6-9H2,(H,17,18)/t12-,13-/m0/s1
InChIKeyLNFPEBXLWIXQLF-STQMWFEESA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C1NOC(=C1)[CH]2CCN[CH](C2)Cc3ccccc3
CACTVS 3.385O=C1NOC(=C1)[C@H]2CCN[C@H](C2)Cc3ccccc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[C@H]2C[C@H](CCN2)C3=CC(=O)NO3
OpenEye OEToolkits 1.9.2c1ccc(cc1)CC2CC(CCN2)C3=CC(=O)NO3
ACDLabs 12.01O=C1C=C(ON1)C3CCNC(Cc2ccccc2)C3
FormulaC15 H18 N2 O2
Name5-[(2R,4S)-2-(phenylmethyl)piperidin-4-yl]-1,2-oxazol-3-one
ChEMBLCHEMBL3287849
DrugBank
ZINCZINC000098209612
PDB chain4cik Chain A Residue 1081 [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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PDB4cik Discovery of the Fibrinolysis Inhibitor Azd6564, Acting Via Interference of a Protein-Protein Interaction.
Resolution1.78 Å
Binding residue
(original residue number in PDB)		R35 D55 D57 W62 Y64 R71 Y72
Binding residue
(residue number reindexed from 1)		R36 D56 D58 W63 Y65 R72 Y73
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.43,IC50=0.37uM
BindingDB: IC50=950nM
Enzymatic activity
Enzyme Commision number 3.4.21.7: plasmin.
External links
PDB RCSB:4cik, PDBe:4cik, PDBj:4cik
PDBsum4cik
PubMed24900876
UniProtP00747|PLMN_HUMAN Plasminogen (Gene Name=PLG)

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