Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

Structure of PDB 5aen Chain A Binding Site BS01

Receptor Information >5aen Chain A (length=608) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] IVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSL VLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVI EISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSV KLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLI ALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYV WGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWT GNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNS VKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEI FLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPG LPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEF LAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIP LALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAML VGKDLKVD

Ligand information Ligand ID DP8 InChI InChI=1S/C16H19NO2/c1-17(2)12-13-18-14-8-10-16(11-9-14)19-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3 InChIKey INAQPAUETXGHJF-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 12.01 O(c2ccc(Oc1ccccc1)cc2)CCN(C)C OpenEye OEToolkits 1.7.6 CN(C)CCOc1ccc(cc1)Oc2ccccc2 CACTVS 3.385 CN(C)CCOc1ccc(Oc2ccccc2)cc1 Formula C16 H19 N O2 Name N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine ChEMBL CHEMBL3921982 DrugBank ZINC ZINC000215992969 PDB chain 5aen Chain A Residue 611 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 5aen Peng: A Neural Gas-Based Approach for Pharmacophore Elucidation. Method Design, Validation and Virtual Screening for Novel Ligands of Lta4H. Resolution 1.864 Å Binding residue (original residue number in PDB) Q136 A137 Y267 W311 F314 P374 A377 Y378 Binding residue (residue number reindexed from 1) Q134 A135 Y265 W309 F312 P372 A375 Y376 Annotation score 1 Binding affinity MOAD: ic50=0.06uM PDBbind-CN: -logKd/Ki=7.22,IC50=0.06uM BindingDB: Kd=270nM,IC50=60nM,Ki=160nM

Enzymatic activity Catalytic site (original residue number in PDB) E271 H295 E296 H299 E318 D375 Y383 Catalytic site (residue number reindexed from 1) E269 H293 E294 H297 E316 D373 Y381 Enzyme Commision number 3.3.2.6: leukotriene-A4 hydrolase. 3.4.11.4: tripeptide aminopeptidase.

Gene Ontology Molecular Function GO:0003723 RNA binding GO:0004177 aminopeptidase activity GO:0004301 epoxide hydrolase activity GO:0004463 leukotriene-A4 hydrolase activity GO:0005515 protein binding GO:0008233 peptidase activity GO:0008237 metallopeptidase activity GO:0008270 zinc ion binding GO:0045148 tripeptide aminopeptidase activity GO:0046872 metal ion binding GO:0070006 metalloaminopeptidase activity

	Biological Process
GO:0006508	proteolysis
GO:0006629	lipid metabolic process
GO:0006691	leukotriene metabolic process
GO:0010043	response to zinc ion
GO:0019370	leukotriene biosynthetic process
GO:0019538	protein metabolic process
GO:0043171	peptide catabolic process
GO:0043434	response to peptide hormone
GO:0060509	type I pneumocyte differentiation

	Cellular Component
GO:0005576	extracellular region
GO:0005634	nucleus
GO:0005654	nucleoplasm
GO:0005737	cytoplasm
GO:0005829	cytosol
GO:0070062	extracellular exosome
GO:1904724	tertiary granule lumen
GO:1904813	ficolin-1-rich granule lumen

View graph for Molecular Function

View graph for Biological Process

View graph for Cellular Component