Structure of PDB 5ugg Chain A Binding Site BS01

Receptor Information
>5ugg Chain A (length=246) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSFDCGKPQVEPKKCPVVGGCVAHPHSWPWQVSLRTRFGMHFCGGTLISP
EWVLTAAHCLEKSPRPSSYKVILGAHQEVNLEPHVQEIEVSRLFLEPTRK
DIALLKLSSPAVITDKVIPACLPSPNYVVADRTECFITGWGETQGTFGAG
LLKEAQLPVIENKVCNRYEFLNGRVQSTELCAGHLAGGTDSCQGDSGGPL
VCFEKDKYILQGVTSWGLGCARPNKPGVYVRVSRFVTWIEGVMRNN
Ligand information
Ligand ID89M
InChIInChI=1S/C35H48N4O3/c1-2-3-4-5-6-9-22-37-35(41)33(39-34(40)29-16-12-27(24-36)13-17-29)23-26-14-20-31(21-15-26)42-25-30-19-18-28-10-7-8-11-32(28)38-30/h7-8,10-11,14-15,18-21,27,29,33H,2-6,9,12-13,16-17,22-25,36H2,1H3,(H,37,41)(H,39,40)/t27-,29-,33-/m0/s1
InChIKeyZGUNTZKJIWJKEH-GSZYCOFVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCCCCCCNC(=O)[CH](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[CH]4CC[CH](CN)CC4
ACDLabs 12.01CCCCCCCCNC(=O)C(NC(=O)C1CCC(CC1)CN)Cc2ccc(cc2)OCc4nc3ccccc3cc4
OpenEye OEToolkits 2.0.6CCCCCCCCNC(=O)[C@H](Cc1ccc(cc1)OCc2ccc3ccccc3n2)NC(=O)C4CCC(CC4)CN
CACTVS 3.385CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]4CC[C@H](CN)CC4
OpenEye OEToolkits 2.0.6CCCCCCCCNC(=O)C(Cc1ccc(cc1)OCc2ccc3ccccc3n2)NC(=O)C4CCC(CC4)CN
FormulaC35 H48 N4 O3
NameNalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide
ChEMBLCHEMBL3752964
DrugBank
ZINC
PDB chain5ugg Chain A Residue 801 [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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PDB5ugg X-ray crystal structure of plasmin with tranexamic acid-derived active site inhibitors.
Resolution1.2 Å
Binding residue
(original residue number in PDB)		F587 C588 H603 K607 D735 S736 C737 Q738 G739 S741 T759 G762
Binding residue
(residue number reindexed from 1)		F42 C43 H58 K62 D190 S191 C192 Q193 G194 S196 T214 G217
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.42,IC50=0.38uM
BindingDB: IC50=380nM
Enzymatic activity
Catalytic site (original residue number in PDB) H603 D646 Q738 G739 D740 S741 G742
Catalytic site (residue number reindexed from 1) H58 D101 Q193 G194 D195 S196 G197
Enzyme Commision number 3.4.21.7: plasmin.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:5ugg, PDBe:5ugg, PDBj:5ugg
PDBsum5ugg
PubMed29296720
UniProtP00747|PLMN_HUMAN Plasminogen (Gene Name=PLG)

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