Structure of PDB 2vnt Chain D Binding Site BS01

Receptor Information
>2vnt Chain D (length=258) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKFQCGQKTLIIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCW
VISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSAD
TLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGF
GKENSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWK
TDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPW
IRSHTKEE
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 D Residue 1258 [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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PDB2vnt Selective Urokinase-Type Plasminogen Activator (Upa) Inhibitors 4. 1-(7-Sulphonamidoisoquinolinyl) Guanidines
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D201 S202 C203 Q204 S207 V225 W227 G228 R229 G230 G238
Binding residue
(residue number reindexed from 1)		D202 S203 C204 Q205 S208 V226 W228 G229 R230 G231 G239
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) H56 D107 Q205 G206 D207 S208 G209
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

View graph for
Molecular Function
View graph for
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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