Structure of PDB 3ig6 Chain B Binding Site BS03

Receptor Information
>3ig6 Chain B (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFID
YPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIAL
LKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKENSTDYLY
PEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGG
PLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHT
Ligand information
Ligand ID438
InChIInChI=1S/C33H35F2N5O4/c1-38(2)23-11-12-26(33(41)42)27(17-23)44-32-29(35)30(40-14-13-24(19-40)39(3)4)28(34)31(37-32)43-25-10-6-9-22(16-25)21-8-5-7-20(15-21)18-36/h5-12,15-17,24H,13-14,18-19,36H2,1-4H3,(H,41,42)/t24-/m1/s1
InChIKeyWIFBOPRNBMRLLS-XMMPIXPASA-N
SMILES
SoftwareSMILES
CACTVS 3.352CN(C)[CH]1CCN(C1)c2c(F)c(Oc3cccc(c3)c4cccc(CN)c4)nc(Oc5cc(ccc5C(O)=O)N(C)C)c2F
CACTVS 3.352CN(C)[C@@H]1CCN(C1)c2c(F)c(Oc3cccc(c3)c4cccc(CN)c4)nc(Oc5cc(ccc5C(O)=O)N(C)C)c2F
OpenEye OEToolkits 1.7.0CN(C)c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3cccc(c3)c4cccc(c4)CN)F)N5CC[C@H](C5)N(C)C)F)C(=O)O
ACDLabs 11.02O=C(O)c5ccc(N(C)C)cc5Oc3nc(Oc2cc(c1cccc(c1)CN)ccc2)c(F)c(c3F)N4CCC(N(C)C)C4
OpenEye OEToolkits 1.7.0CN(C)c1ccc(c(c1)Oc2c(c(c(c(n2)Oc3cccc(c3)c4cccc(c4)CN)F)N5CCC(C5)N(C)C)F)C(=O)O
FormulaC33 H35 F2 N5 O4
Name2-[(6-{[3'-(aminomethyl)biphenyl-3-yl]oxy}-4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-3,5-difluoropyridin-2-yl)oxy]-4-(dimethylamino)benzoic acid
ChEMBL
DrugBank
ZINCZINC000039300630
PDB chain3ig6 Chain D Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ig6 Identification of orally bioavailable, non-amidine inhibitors of Urokinase Plasminogen Activator (uPA)
Resolution1.83 Å
Binding residue
(original residue number in PDB)		Y149 L150
Binding residue
(residue number reindexed from 1)		Y148 L149
Annotation score1
Binding affinityMOAD: ic50=0.025uM
PDBbind-CN: -logKd/Ki=7.60,IC50=0.025uM
BindingDB: IC50=25nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:3ig6, PDBe:3ig6, PDBj:3ig6
PDBsum3ig6
PubMed19703768
UniProtP00749|UROK_HUMAN Urokinase-type plasminogen activator (Gene Name=PLAU)

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