Structure of PDB 7lmq Chain B Binding Site BS01

Receptor Information
>7lmq 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 ID9ZW
InChIInChI=1S/C23H25NO4/c1-16-20-9-8-19(27-17(2)18-6-4-3-5-7-18)14-22(20)28-23(25)21(16)15-24-10-12-26-13-11-24/h3-9,14,17H,10-13,15H2,1-2H3/t17-/m1/s1
InChIKeyNMSLWOPGBCQVKO-QGZVFWFLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)O[C@H](C)c3ccccc3)CN4CCOCC4
CACTVS 3.385C[CH](Oc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
CACTVS 3.385C[C@@H](Oc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OC(C)c3ccccc3)CN4CCOCC4
FormulaC23 H25 N O4
Name4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one
ChEMBL
DrugBank
ZINC
PDB chain7lmq Chain A Residue 501 [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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PDB7lmq Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		Y36 Q38 P44 I45 T46 Y87 F98
Binding residue
(residue number reindexed from 1)		Y37 Q39 P45 I46 T47 Y90 F101
Annotation score1
External links