Structure of PDB 1w12 Chain U Binding Site BS01

Receptor Information
>1w12 Chain U (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 IDSL1
InChIInChI=1S/C30H33N7O5S/c31-30(32)33-17-9-14-23(19-38)34-26(39)18-37-25-16-8-7-15-24(25)27(22-12-5-2-6-13-22)35-28(29(37)40)36-43(41,42)20-21-10-3-1-4-11-21/h1-8,10-13,15-16,19,23,28,36H,9,14,17-18,20H2,(H,34,39)(H4,31,32,33)/t23-,28+/m0/s1
InChIKeyJVZSQVNCJHGRDE-NEKDWFFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=N)NCCC[CH](NC(=O)CN1C(=O)[CH](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)N[C@@H]2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)N[C@@H](CCCNC(=N)N)C=O
CACTVS 3.341NC(=N)NCCC[C@H](NC(=O)CN1C(=O)[C@@H](N[S](=O)(=O)Cc2ccccc2)N=C(c3ccccc3)c4ccccc14)C=O
ACDLabs 10.04O=CC(NC(=O)CN1C(=O)C(N=C(c2ccccc12)c3ccccc3)NS(=O)(=O)Cc4ccccc4)CCCNC(=[N@H])N
OpenEye OEToolkits 1.5.0c1ccc(cc1)CS(=O)(=O)NC2C(=O)N(c3ccccc3C(=N2)c4ccccc4)CC(=O)NC(CCCNC(=N)N)C=O
FormulaC30 H33 N7 O5 S
NameN-((1S)-4-{[AMINO(IMINO)METHYL]AMINO}-1-FORMYLBUTYL)-2-{(3R)-3-[(BENZYLSULFONYL)AMINO]-2-OXO-5-PHENYL-2,3-DIHYDRO-1H-1,4-BENZODIAZEPIN-1-YL}ACETAMIDE
ChEMBL
DrugBank
ZINCZINC000016051600
PDB chain1w12 Chain U Residue 1245 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1w12 Crystals of Urokinase Type Plasminogen Activator Complexes Reveal the Binding Mode of Peptidomimetic Inhibitors.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		H57 T97A L97B A98 H99 D189 S190 C191 Q192 S195 S214 W215 G216 R217
Binding residue
(residue number reindexed from 1)		H46 T91 L92 A93 H94 D192 S193 C194 Q195 S198 S217 W218 G219 R220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.85,Ki=14nM
Enzymatic activity
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:1w12, PDBe:1w12, PDBj:1w12
PDBsum1w12
PubMed12684001
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

[Back to BioLiP]