Structure of PDB 8qvg Chain A Binding Site BS01

Receptor Information

>8qvg 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

6N8

InChI

InChI=1S/C20H20N2O/c23-20(22-15-7-8-16-22)21-14-13-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-12,15-16,19H,13-14H2,(H,21,23)

InChIKey

HEHFNRQOOMVVBY-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	O=C(NCCC(c1ccccc1)c2ccccc2)n3cccc3
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C(CCNC(=O)n2cccc2)c3ccccc3

Formula

C20 H20 N2 O

Name

N-(3,3-DIPHENYLPROPYL)PYRROLIDINE-1-CARBOXAMIDE

PDB chain

8qvg Chain A Residue 601 [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	8qvg Exploring serial crystallography for drug discovery.
Resolution	2.2 Å
Binding residue (original residue number in PDB)	D335 W336 Y383 M419 Y466 F497 V498 H524 W525
Binding residue (residue number reindexed from 1)	D334 W335 Y382 M418 Y465 F496 V497 H523 W524
Annotation score	1

External links

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

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