Structure of PDB 1f92 Chain A Binding Site BS01

Receptor Information
>1f92 Chain A (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTISLPSMYNDPQFGTSCEITGFGKENSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTKE
Ligand information
Ligand IDUKP
InChIInChI=1S/C32H48N6O4S/c1-20(2)25-18-26(21(3)4)30(27(19-25)22(5)6)43(41,42)36-28(17-23-8-7-9-24(16-23)31(34)35)32(40)38-14-12-37(13-15-38)29(39)10-11-33/h7-9,16,18-22,28,36H,10-15,17,33H2,1-6H3,(H3,34,35)/t28-/m0/s1
InChIKeyWATXEHGLYJKXOF-NDEPHWFRSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[C@@H](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)CCN
CACTVS 3.341CC(C)c1cc(C(C)C)c(c(c1)C(C)C)[S](=O)(=O)N[CH](Cc2cccc(c2)C(N)=N)C(=O)N3CCN(CC3)C(=O)CCN
OpenEye OEToolkits 1.5.0CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C
ACDLabs 10.04O=C(N3CCN(C(=O)C(NS(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)Cc2cc(C(=[N@H])N)ccc2)CC3)CCN
OpenEye OEToolkits 1.5.0CC(C)c1cc(c(c(c1)C(C)C)S(=O)(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)N3CCN(CC3)C(=O)CCN)C(C)C
FormulaC32 H48 N6 O4 S
Name[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINYL]]-N'-BETA-ALANINYL-PIPERAZINE;
[2,4,6-TRIISOPROPYL-PHENYLSULFONYL-L-[3-AMIDINO-PHENYLALANINE]]-PIPERAZINE-N'-BETA-ALANINE
ChEMBLCHEMBL212616
DrugBankDB04172
ZINCZINC000014881108
PDB chain1f92 Chain A Residue 300 [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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PDB1f92 Crystals of the urokinase type plasminogen activator variant beta(c)-uPAin complex with small molecule inhibitors open the way towards structure-based drug design.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H57 L97B H99 D189 S190 C191 Q192 V213 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H46 L92 H94 D192 S193 C194 Q195 V216 W218 G219 G221
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.19,Ki=0.64uM
BindingDB: Ki=640nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 Q192 G193 D194 S195 G196
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:1f92, PDBe:1f92, PDBj:1f92
PDBsum1f92
PubMed10926521
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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