Structure of PDB 1sqa Chain A Binding Site BS01

Receptor Information
>1sqa 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
LKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEQSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
Ligand information
Ligand IDUI1
InChIInChI=1S/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)
InChIKeyCSWQJKHBMACTGB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cnc(nc1)Nc2cc(cc3c2cc(cc3)C(=N)N)C(=O)Nc4ccc(cc4)CN
CACTVS 3.385NCc1ccc(NC(=O)c2cc(Nc3ncccn3)c4cc(ccc4c2)C(N)=N)cc1
ACDLabs 12.01NCc1ccc(cc1)NC(=O)c1cc(Nc2ncccn2)c2cc(ccc2c1)C(=N)N
FormulaC23 H21 N7 O
Name6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-4-(PYRIMIDIN-2-YLAMINO)-2-NAPHTHAMIDE
ChEMBLCHEMBL104166
DrugBankDB03082
ZINCZINC000005940890
PDB chain1sqa 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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PDB1sqa Interaction with the S1beta-pocket of urokinase: 8-heterocycle substituted and 6,8-disubstituted 2-naphthamidine urokinase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H54 H106 D205 S206 C207 Q208 W231 G234 C235
Binding residue
(residue number reindexed from 1)		H46 H94 D192 S193 C194 Q195 W218 G221 C222
Annotation score1
Binding affinityMOAD: Ki=0.00062uM
PDBbind-CN: -logKd/Ki=9.21,Ki=0.62nM
BindingDB: IC50=620nM,Ki=0.620000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H54 D109 Q208 G209 D210 S211 G212
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:1sqa, PDBe:1sqa, PDBj:1sqa
PDBsum1sqa
PubMed15149645
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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