Structure of PDB 6l04 Chain U Binding Site BS01

Receptor Information
>6l04 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
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAYHNDIAL
LKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
Ligand information
Ligand ID32I
InChIInChI=1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28)
InChIKeyGYTXWTOJZQGKDP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2OC)OC)N3CCCCCC3)N
CACTVS 3.385COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
OpenEye OEToolkits 2.0.6COc1c(cnc(n1)OC)c2c(nc(c(n2)C(=O)NC(=N)N)N)N3CCCCCC3
FormulaC18 H25 N9 O3
Name3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
ChEMBLCHEMBL4206764
DrugBank
ZINC
PDB chain6l04 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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PDB6l04 Crystal structure of uPA_H99Y in complex with 31F
Resolution2.21 Å
Binding residue
(original residue number in PDB)		D189 S190 C191 Q192 G216 R217 G219 C220
Binding residue
(residue number reindexed from 1)		D192 S193 C194 Q195 G219 R220 G221 C222
Annotation score1
Binding affinityBindingDB: Ki=42nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195
Catalytic site (residue number reindexed from 1) H46 D97 Q195 G196 D197 S198
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:6l04, PDBe:6l04, PDBj:6l04
PDBsum6l04
PubMed
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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