Structure of PDB 5ai8 Chain A Binding Site BS01

Receptor Information
>5ai8 Chain A (length=539) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATT
RLMKGEITLSQWIPLMEENCRVCLPKNFSIKEIFDKAISARKINRPMLQA
ALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGM
VKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDT
ALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSG
PAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEY
CMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASL
NTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSL
FRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSG
FRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHME
DWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR
Ligand information
Ligand IDK2T
InChIInChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10)
InChIKeyDZWTXWPRWRLHIL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)sc(n2)N
CACTVS 3.385Cc1ccc2nc(N)sc2c1
ACDLabs 12.01n1c2ccc(cc2sc1N)C
FormulaC8 H8 N2 S
Name6-methyl-1,3-benzothiazol-2-amine
ChEMBLCHEMBL94512
DrugBank
ZINCZINC000008581442
PDB chain5ai8 Chain A Residue 1552 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ai8 Successful Generation of Structural Information for Fragment-Based Drug Discovery.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		M419 H524 W525
Binding residue
(residue number reindexed from 1)		M411 H516 W517
Annotation score1
Binding affinityMOAD: ic50=125.6uM
PDBbind-CN: -logKd/Ki=3.90,IC50=125.6uM
Enzymatic activity
Catalytic site (original residue number in PDB) F267 H334 D335 W336 N359 N378 Y383 Y466 D496 H524
Catalytic site (residue number reindexed from 1) F259 H326 D327 W328 N351 N370 Y375 Y458 D488 H516
Enzyme Commision number 3.1.3.76: lipid-phosphate phosphatase.
3.3.2.10: soluble epoxide hydrolase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003824 catalytic activity
GO:0004301 epoxide hydrolase activity
GO:0015643 toxic substance binding
GO:0016787 hydrolase activity
GO:0016791 phosphatase activity
GO:0033885 10-hydroxy-9-(phosphonooxy)octadecanoate phosphatase activity
GO:0042577 lipid phosphatase activity
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0052642 lysophosphatidic acid phosphatase activity
Biological Process
GO:0006629 lipid metabolic process
GO:0009056 catabolic process
GO:0009636 response to toxic substance
GO:0010628 positive regulation of gene expression
GO:0016311 dephosphorylation
GO:0042632 cholesterol homeostasis
GO:0046272 stilbene catabolic process
GO:0046839 phospholipid dephosphorylation
GO:0090181 regulation of cholesterol metabolic process
GO:0097176 epoxide metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005777 peroxisome
GO:0005782 peroxisomal matrix
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ai8, PDBe:5ai8, PDBj:5ai8
PDBsum5ai8
PubMed25931264
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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