Structure of PDB 4x1n Chain U Binding Site BS02

Receptor Information
>4x1n Chain U (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAYHNDIAL
LKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE
Ligand information
Ligand IDMRZ
InChIInChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
InChIKeyQUUYRYYUKNNNNS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385NC(=N)N1CCCCC1
OpenEye OEToolkits 1.9.2[H]/N=C(\N)/N1CCCCC1
OpenEye OEToolkits 1.9.2C1CCN(CC1)C(=N)N
ACDLabs 12.01[N@H]=C(N)N1CCCCC1
FormulaC6 H13 N3
Namepiperidine-1-carboximidamide
ChEMBLCHEMBL103102
DrugBank
ZINCZINC000000159755
PDB chain4x1n Chain P Residue 100 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x1n A cyclic peptidic serine protease inhibitor: increasing affinity by increasing peptide flexibility.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		D189 S190 W215 G216 G219 G226
Binding residue
(residue number reindexed from 1)		D192 S193 W218 G219 G221 G229
Annotation score1
Enzymatic activity
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:4x1n, PDBe:4x1n, PDBj:4x1n
PDBsum4x1n
PubMed25545505
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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