Structure of PDB 2vnt Chain F Binding Site BS01

Receptor Information
>2vnt Chain F (length=256) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CGQKTLRPIIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVI
SATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTL
AHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGK
ENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTD
SCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIR
SHTKEE
Ligand information
Ligand IDQGG
InChIInChI=1S/C15H16ClN5O4S/c16-11-7-19-13(20-15(17)18)10-6-8(3-4-9(10)11)26(24,25)21-5-1-2-12(21)14(22)23/h3-4,6-7,12H,1-2,5H2,(H,22,23)(H4,17,18,19,20)/t12-/m1/s1
InChIKeyMWEYSFQTTAFUFL-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N3CCCC3C(=O)O)c(ncc2Cl)N=C(N)N
OpenEye OEToolkits 1.5.0c1cc2c(cc1S(=O)(=O)N3CCC[C@@H]3C(=O)O)c(ncc2Cl)N=C(N)N
ACDLabs 10.04O=C(O)C3N(S(=O)(=O)c2cc1c(/N=C(\N)N)ncc(Cl)c1cc2)CCC3
CACTVS 3.341NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[CH]3C(O)=O
CACTVS 3.341NC(N)=Nc1ncc(Cl)c2ccc(cc12)[S](=O)(=O)N3CCC[C@@H]3C(O)=O
FormulaC15 H16 Cl N5 O4 S
Name1-({4-CHLORO-1-[(DIAMINOMETHYLIDENE)AMINO]ISOQUINOLIN-7-YL}SULFONYL)-D-PROLINE
ChEMBLCHEMBL227990
DrugBank
ZINCZINC000003972703
PDB chain2vnt Chain A Residue 1258 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2vnt Selective Urokinase-Type Plasminogen Activator (Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines
Resolution2.2 Å
Binding residue
(original residue number in PDB)		S252 E257
Binding residue
(residue number reindexed from 1)		S251 E256
Annotation score1
Binding affinityMOAD: Ki=9.9nM
BindingDB: Ki=9.9nM
Enzymatic activity
Catalytic site (original residue number in PDB) H55 D106 Q204 G205 D206 S207 G208
Catalytic site (residue number reindexed from 1) H54 D105 Q203 G204 D205 S206 G207
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:2vnt, PDBe:2vnt, PDBj:2vnt
PDBsum2vnt
PubMed17447747
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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