Structure of PDB 6i5g Chain A Binding Site BS01

Receptor Information
>6i5g Chain A (length=316) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIP
ALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQA
VFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANP
VFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLF
VNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKS
LGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMD
KPTEVNQILIKWLDSD
Ligand information
Ligand IDPTG
InChIInChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1
InChIKeyVHRUMKCAEVRUBK-XOVNXQNQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCC\C=C\C=C1[C@H](C=CC1=O)C\C=C\CCCC(=O)O
CACTVS 3.341CCCCC\C=C\C=C/1[C@@H](C\C=C\CCCC(O)=O)C=CC/1=O
ACDLabs 10.04O=C\1C=CC(C/1=C\C=C\CCCCC)C/C=C/CCCC(=O)O
CACTVS 3.341CCCCCC=CC=C1[CH](CC=CCCCC(O)=O)C=CC1=O
OpenEye OEToolkits 1.5.0CCCCCC=CC=C1C(C=CC1=O)CC=CCCCC(=O)O
FormulaC20 H28 O3
Name(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid;
15-deoxy-delta(12,14)-prostaglandin J2
ChEMBLCHEMBL1210221
DrugBankDB08435
ZINCZINC000038139032
PDB chain6i5g Chain A Residue 607 [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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PDB6i5g 15-deoxy-Delta12,14-Prostaglandin J2inhibits human soluble epoxide hydrolase by a dual orthosteric and allosteric mechanism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F387 S415 L417 M419 D496 F497 V498 H524 W525
Binding residue
(residue number reindexed from 1)		F158 S186 L188 M190 D267 F268 V269 H295 W296
Annotation score2
Binding affinityMOAD: Ki=8.56uM
PDBbind-CN: -logKd/Ki=4.89,Ki=13.03uM
Enzymatic activity
Catalytic site (original residue number in PDB) F267 D335 W336 D496 H524
Catalytic site (residue number reindexed from 1) F38 D106 W107 D267 H295
Enzyme Commision number 3.1.3.76: lipid-phosphate phosphatase.
3.3.2.10: soluble epoxide hydrolase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity

View graph for
Molecular Function
External links
PDB RCSB:6i5g, PDBe:6i5g, PDBj:6i5g
PDBsum6i5g
PubMed31123712
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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