Structure of PDB 8qvl Chain A Binding Site BS02

Receptor Information

>8qvl 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 ID

4VY

InChI

InChI=1S/C8H11BrN2O/c1-11(4-5-12)8-3-2-7(9)6-10-8/h2-3,6,12H,4-5H2,1H3

InChIKey

FWDPWBASDJULOB-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	CN(CCO)c1ccc(cn1)Br
CACTVS 3.385	CN(CCO)c1ccc(Br)cn1
ACDLabs 12.01	Brc1cnc(N(C)CCO)cc1

Formula

C8 H11 Br N2 O

Name

2-[(5-BROMO-2-PYRIDYL)-METHYL-AMINO]ETHANOL

PDB chain

8qvl Chain A Residue 602 [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	8qvl Exploring serial crystallography for drug discovery.
Resolution	2.14 Å
Binding residue (original residue number in PDB)	F267 F387 L408 M419 H524
Binding residue (residue number reindexed from 1)	F266 F386 L407 M418 H523
Annotation score	1

External links

PDB	RCSB:8qvl, PDBe:8qvl, PDBj:8qvl
PDBsum	8qvl
PubMed	39072424
UniProt	P34913\|HYES_HUMAN Bifunctional epoxide hydrolase 2 (Gene Name=EPHX2)

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