Structure of PDB 6ag7 Chain U Binding Site BS01

Receptor Information
>6ag7 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 IDH55
InChIInChI=1S/C10H13N9O/c1-19-3-4(2-15-19)5-7(11)17-8(12)6(16-5)9(20)18-10(13)14/h2-3H,1H3,(H4,11,12,17)(H4,13,14,18,20)
InChIKeyMHKIPNGQRFWGIB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C
CACTVS 3.385Cn1cc(cn1)c2nc(c(N)nc2N)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6Cn1cc(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)c2cnn(c2)C)N)N
FormulaC10 H13 N9 O
Name3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide
ChEMBLCHEMBL4565975
DrugBank
ZINC
PDB chain6ag7 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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PDB6ag7 uPA-HMA
Resolution1.9 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 S195 G216 G219 C220
Binding residue
(residue number reindexed from 1)		D192 S193 C194 Q195 S198 G219 G221 C222
Annotation score1
Binding affinityBindingDB: Ki=482nM
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:6ag7, PDBe:6ag7, PDBj:6ag7
PDBsum6ag7
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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