Structure of PDB 4fub Chain A Binding Site BS01

Receptor Information
>4fub 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]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
Ligand information
Ligand ID4UP
InChIInChI=1S/C19H16N2O/c20-19(21)16-9-7-13-10-15(8-6-14(13)11-16)18-17(22-18)12-4-2-1-3-5-12/h1-11,17-18H,(H3,20,21)/t17-,18-/m0/s1
InChIKeyRZYGGGSOUBZFKW-ROUUACIJSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NC(=N)c1ccc2cc(ccc2c1)[C@@H]3O[C@H]3c4ccccc4
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc2cc(ccc2c1)[C@H]3[C@@H](O3)c4ccccc4)\N
CACTVS 3.370NC(=N)c1ccc2cc(ccc2c1)[CH]3O[CH]3c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2C(O2)c3ccc4cc(ccc4c3)C(=N)N
ACDLabs 12.01[N@H]=C(N)c2ccc1cc(ccc1c2)C4OC4c3ccccc3
FormulaC19 H16 N2 O
Name6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximidamide
ChEMBL
DrugBank
ZINCZINC000043023624
PDB chain4fub Chain A Residue 301 [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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PDB4fub Crystal Structure of the Urokinase
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H46 D192 S193 Q195 W218 G221 C222
Binding residue
(residue number reindexed from 1)		H46 D192 S193 Q195 W218 G221 C222
Annotation score1
Binding affinityBindingDB: Ki=631nM
Enzymatic activity
Catalytic site (original residue number in PDB) H46 D97 Q195 G196 D197 S198 G199
Catalytic site (residue number reindexed from 1) H46 D97 Q195 G196 D197 S198 G199
Enzyme Commision number 3.4.21.73: u-plasminogen activator.
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:4fub, PDBe:4fub, PDBj:4fub
PDBsum4fub
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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