Structure of PDB 8qwi Chain A Binding Site BS01

Receptor Information
>8qwi 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 ID6N4
InChIInChI=1S/C9H10N2OS/c12-5-6-13-9-10-7-3-1-2-4-8(7)11-9/h1-4,12H,5-6H2,(H,10,11)
InChIKeyHFDPECWVRWDXHN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OCCSc1[nH]c2ccccc2n1
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)SCCO
FormulaC9 H10 N2 O S
Name2-(1H-BENZIMIDAZOL-2-YLSULFANYL)ETHANOL
ChEMBLCHEMBL4561138
DrugBank
ZINCZINC000004417834
PDB chain8qwi Chain A Residue 602 [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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PDB8qwi Exploring serial crystallography for drug discovery.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		D335 W336 Y383 Y466
Binding residue
(residue number reindexed from 1)		D334 W335 Y382 Y465
Annotation score1
External links
PDB RCSB:8qwi, PDBe:8qwi, PDBj:8qwi
PDBsum8qwi
PubMed39072424
UniProtP34913|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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