Structure of PDB 1u6q Chain A Binding Site BS01

Receptor Information
>1u6q 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 ID745
InChIInChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1
InChIKeyNQRIWXVAIWPBEM-OALUTQOASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c4ccccc4)\N
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cc(ccc2c1)C3CC3c4ccccc4)N
CACTVS 3.341NC(=N)c1ccc2cc(ccc2c1)[CH]3C[CH]3c4ccccc4
ACDLabs 10.04[N@H]=C(N)c2ccc1cc(ccc1c2)C4CC4c3ccccc3
CACTVS 3.341NC(=N)c1ccc2cc(ccc2c1)[C@@H]3C[C@H]3c4ccccc4
FormulaC20 H18 N2
NameTRANS-6-(2-PHENYLCYCLOPROPYL)-NAPHTHALENE-2-CARBOXAMIDINE
ChEMBL
DrugBankDB03476
ZINCZINC000006581941
PDB chain1u6q Chain A Residue 245 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1u6q Naphthamidine urokinase plasminogen activator inhibitors with improved pharmacokinetic properties.
Resolution2.02 Å
Binding residue
(original residue number in PDB)		H45 D191 S192 Q194 G220 G228
Binding residue
(residue number reindexed from 1)		H46 D192 S193 Q195 G221 G229
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.88,Ki=1.31uM
BindingDB: Ki=1259nM
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:1u6q, PDBe:1u6q, PDBj:1u6q
PDBsum1u6q
PubMed15582418
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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