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Receptor Information

>4j03 Chain A (length=548) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGAT
TRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARK
INRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFL
IESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVT
ILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRL
HFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESS
APPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPE
RVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQN
LSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFY
VQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLV
PQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARN

Ligand ID

FVS

InChI

InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41-/m1/s1

InChIKey

VWUXBMIQPBEWFH-CIAKRVSBSA-N

SMILES

Software	SMILES
CACTVS 3.370	C[C]12CC[CH]3[CH]([CH](CCCCCCCCC[S](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[CH]1CC[CH]2O
CACTVS 3.370	C[C@]12CC[C@H]3[C@@H]([C@H](CCCCCCCCC[S@@](=O)CCCC(F)(F)C(F)(F)F)Cc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
OpenEye OEToolkits 1.7.6	C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCC[S@@](=O)CCCC(C(F)(F)F)(F)F)O
ACDLabs 12.01	FC(F)(F)C(F)(F)CCCS(=O)CCCCCCCCCC2Cc1c(ccc(O)c1)C3C2C4C(C)(CC3)C(O)CC4
OpenEye OEToolkits 1.7.6	CC12CCC3c4ccc(cc4CC(C3C1CCC2O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)O

Formula

C32 H47 F5 O3 S

Name

(7beta,9beta,13alpha,17beta)-7-{9-[(R)-(4,4,5,5,5-pentafluoropentyl)sulfinyl]nonyl}estra-1(10),2,4-triene-3,17-diol;
Fulvestrant

PDB chain

4j03 Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4j03 Inhibition of soluble epoxide hydrolase by fulvestrant and sulfoxides.
Resolution	2.92 Å
Binding residue (original residue number in PDB)	D335 W336 I363 F381 Y383 Y466 L499 W525
Binding residue (residue number reindexed from 1)	D335 W336 I363 F381 Y383 Y466 L499 W525
Annotation score	1
Binding affinity	PDBbind-CN: -logKd/Ki=7.59,Ki=26nM

Catalytic site (original residue number in PDB)	F267 H334 D335 W336 N359 N378 Y383 Y466 D496 H524
Catalytic site (residue number reindexed from 1)	F267 H334 D335 W336 N359 N378 Y383 Y466 D496 H524
Enzyme Commision number	3.1.3.76: lipid-phosphate phosphatase. 3.3.2.10: soluble epoxide hydrolase.

	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

PDB	RCSB:4j03, PDBe:4j03, PDBj:4j03
PDBsum	4j03
PubMed	23684894
UniProt	P34913\|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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Structure of PDB 4j03 Chain A Binding Site BS02