Structure of PDB 6ag2 Chain U Binding Site BS01

Receptor Information
>6ag2 Chain U (length=245) 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
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
Ligand information
Ligand ID9X9
InChIInChI=1S/C11H13N9O2/c1-22-11-16-2-4(3-17-11)5-7(12)19-8(13)6(18-5)9(21)20-10(14)15/h2-3H,1H3,(H4,12,13,19)(H4,14,15,20,21)
InChIKeyXFGYFQDKMRBURI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6COc1ncc(cn1)c2c(nc(c(n2)C(=O)NC(=N)N)N)N
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2)OC)N)N
FormulaC11 H13 N9 O2
Name3,5-bis(azanyl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
ChEMBLCHEMBL4513418
DrugBank
ZINC
PDB chain6ag2 Chain U Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6ag2 uPA-HMA
Resolution1.77 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 G216 G219
Binding residue
(residue number reindexed from 1)		D192 S193 C194 Q195 G219 G221
Annotation score1
Binding affinityBindingDB: Ki=204nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
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:6ag2, PDBe:6ag2, PDBj:6ag2
PDBsum6ag2
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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