Structure of PDB 1owh Chain A Binding Site BS01

Receptor Information
>1owh 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 ID239
InChIInChI=1S/C19H18N4O/c20-11-12-1-7-17(8-2-12)23-19(24)16-6-4-13-9-15(18(21)22)5-3-14(13)10-16/h1-10H,11,20H2,(H3,21,22)(H,23,24)
InChIKeyNLBDETRVUYOIHQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(Nc1ccc(cc1)CN)c3cc2ccc(C(=[N@H])N)cc2cc3
CACTVS 3.341NCc1ccc(NC(=O)c2ccc3cc(ccc3c2)C(N)=N)cc1
OpenEye OEToolkits 1.5.0[H]N=C(c1ccc2cc(ccc2c1)C(=O)Nc3ccc(cc3)CN)N
OpenEye OEToolkits 1.5.0[H]/N=C(/c1ccc2cc(ccc2c1)C(=O)Nc3ccc(cc3)CN)\N
FormulaC19 H18 N4 O
Name6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]-2-NAPHTHAMIDE;
6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE
ChEMBLCHEMBL324168
DrugBankDB02398
ZINCZINC000002047485
PDB chain1owh Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1owh Identification of Novel Binding Interactions in the Development of Potent, Selective 2-Naphthamidine Inhibitors of Urokinase. Synthesis, Structural Analysis, and SAR of N-Phenyl Amide 6-Substitution.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		H54 H106 D205 S206 Q208 W231 G234
Binding residue
(residue number reindexed from 1)		H46 H94 D192 S193 Q195 W218 G221
Annotation score1
Binding affinityMOAD: Ki=40nM
PDBbind-CN: -logKd/Ki=7.40,Ki=40nM
BindingDB: Ki=40nM,IC50=1200nM
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:1owh, PDBe:1owh, PDBj:1owh
PDBsum1owh
PubMed14711304
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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