Structure of PDB 7lmp Chain B Binding Site BS01

Receptor Information

>7lmp 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

NY6

InChI

InChI=1S/C27H32N6O5/c1-4-31(5-2)18-6-7-19-17(3)20(24(35)38-22(19)14-18)8-11-33-25(36)27(30-26(33)37)9-12-32(13-10-27)23(34)21-15-28-16-29-21/h6-7,14-16H,4-5,8-13H2,1-3H3,(H,28,29)(H,30,37)

InChIKey

RSEDTPABRZYZKU-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCN(CC)c1ccc2C(=C(CCN3C(=O)NC4(CCN(CC4)C(=O)c5[nH]cnc5)C3=O)C(=O)Oc2c1)C
OpenEye OEToolkits 2.0.7	CCN(CC)c1ccc2c(c1)OC(=O)C(=C2C)CCN3C(=O)C4(CCN(CC4)C(=O)c5cnc[nH]5)NC3=O

Formula

C27 H32 N6 O5

Name

3-[2-[7-(diethylamino)-4-methyl-2-oxidanylidene-chromen-3-yl]ethyl]-8-(1~{H}-imidazol-5-ylcarbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

PDB chain

7lmp Chain B 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	7lmp Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design.
Resolution	2.29 Å
Binding residue (original residue number in PDB)	Y36 P44 T46 Y49
Binding residue (residue number reindexed from 1)	Y37 P45 T47 Y50
Annotation score	1

External links

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

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