Structure of PDB 1sqt Chain A Binding Site BS01

Receptor Information
>1sqt Chain A (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
Ligand information
Ligand IDUI3
InChIInChI=1S/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)
InChIKeyKQUXAFOLFXHVQN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc2ccc(cc2c1c3cnn(c3)[S](C)(=O)=O)C(N)=N
ACDLabs 10.04O=S(=O)(n3ncc(c1c(OC)ccc2c1cc(C(=[N@H])N)cc2)c3)C
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2ccc(c(c2c1)c3cnn(c3)S(=O)(=O)C)OC)\N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2ccc(c(c2c1)c3cnn(c3)S(=O)(=O)C)OC)N
FormulaC16 H16 N4 O3 S
Name7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHALENE-2-CARBOXIMIDAMIDE
ChEMBLCHEMBL321944
DrugBankDB03046
ZINCZINC000012503001
PDB chain1sqt Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1sqt Interaction with the S1beta-pocket of urokinase: 8-heterocycle substituted and 6,8-disubstituted 2-naphthamidine urokinase inhibitors.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		K141 S144 D191 S192 Q194 W217 G218 G220 C221
Binding residue
(residue number reindexed from 1)		K142 S145 D192 S193 Q195 W218 G219 G221 C222
Annotation score1
Binding affinityMOAD: Ki=0.63uM
PDBbind-CN: -logKd/Ki=6.20,Ki=0.63uM
BindingDB: Ki=630nM
Enzymatic activity
Catalytic site (original residue number in PDB) H45 D96 Q194 G195 D196 S197 G198
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:1sqt, PDBe:1sqt, PDBj:1sqt
PDBsum1sqt
PubMed15149645
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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