Structure of PDB 8qvk Chain A Binding Site BS01

Receptor Information
>8qvk Chain A (length=546) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATT
RLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKI
NRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLI
ESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTI
LVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLH
FVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSA
PPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPER
VRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNL
SRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYV
QQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVP
QMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDAR
Ligand information
Ligand ID6N0
InChIInChI=1S/C18H16F2N2O3S/c19-18(20)7-9-22(10-8-18)17(23)21-12-5-6-16-14(11-12)13-3-1-2-4-15(13)26(16,24)25/h1-6,11H,7-10H2,(H,21,23)
InChIKeyCHISZLOVTPVOGH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)-c3cc(ccc3S2(=O)=O)NC(=O)N4CCC(CC4)(F)F
CACTVS 3.385FC1(F)CCN(CC1)C(=O)Nc2ccc3c(c2)c4ccccc4[S]3(=O)=O
FormulaC18 H16 F2 N2 O3 S
NameN-(5,5-dioxodibenzothiophen-2-yl)-4,4-difluoro-piperidine-1-carboxamide
ChEMBLCHEMBL4465514
DrugBank
ZINCZINC000230471956
PDB chain8qvk Chain A Residue 601 [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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PDB8qvk Exploring serial crystallography for drug discovery.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		F267 D335 W336 M339 Y383 L408 M419 Y466 L499 H524 W525
Binding residue
(residue number reindexed from 1)		F266 D334 W335 M338 Y382 L407 M418 Y465 L498 H523 W524
Annotation score1
External links
PDB RCSB:8qvk, PDBe:8qvk, PDBj:8qvk
PDBsum8qvk
PubMed39072424
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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