Structure of PDB 7lmn Chain B Binding Site BS01

Receptor Information

>7lmn Chain B (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

NFMLNQPHSVSESPGKTVTISCTRSSGNIDSNYVQWYQQRPGSAPITVIY
EDNQRPSGVPDRFAGSIDRSSNSASLTISGLKTEDEADYYCQSYDARNVV
FGGGTRLTVLGQPKAAPSVTLFPPSSEELQANKATLVCLISDFYPGAVTV
AWKADSSPVKAGVETTTPSKQSNNKYAASSYLSLTPEQWKSHKSYSCQVT
HEGSTVEKTVAPTEC

Ligand information

Ligand ID

NY3

InChI

InChI=1S/C27H30N4O4/c1-4-31(5-2)21-9-10-22-18(3)23(26(32)35-25(22)14-21)11-12-34-27(33)29-15-19-7-6-8-20(13-19)24-16-28-17-30-24/h6-10,13-14,16-17H,4-5,11-12,15H2,1-3H3,(H,28,30)(H,29,33)

InChIKey

WFSFODPKYFDLDK-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCOC(=O)NCc3cccc(c3)c4cnc[nH]4
CACTVS 3.385	CCN(CC)c1ccc2C(=C(CCOC(=O)NCc3cccc(c3)c4[nH]cnc4)C(=O)Oc2c1)C

Formula

C27 H30 N4 O4

Name

2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl ~{N}-[[3-(1~{H}-imidazol-5-yl)phenyl]methyl]carbamate

PDB chain

7lmn Chain A Residue 501 [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	7lmn Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design.
Resolution	2.01 Å
Binding residue (original residue number in PDB)	Y36 P44 I45 T46 Y49
Binding residue (residue number reindexed from 1)	Y37 P45 I46 T47 Y50
Annotation score	1

External links

PDB	RCSB:7lmn, PDBe:7lmn, PDBj:7lmn
PDBsum	7lmn
PubMed	33939422

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