Structure of PDB 7lmr Chain B Binding Site BS01

Receptor Information
>7lmr 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 ID9ZX
InChIInChI=1S/C24H27NO4/c1-17(19-6-4-3-5-7-19)16-28-20-8-9-21-18(2)22(24(26)29-23(21)14-20)15-25-10-12-27-13-11-25/h3-9,14,17H,10-13,15-16H2,1-2H3/t17-/m1/s1
InChIKeyNTZXVFVJHQUFMZ-QGZVFWFLSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OCC(C)c3ccccc3)CN4CCOCC4
OpenEye OEToolkits 2.0.7CC1=C(C(=O)Oc2c1ccc(c2)OC[C@@H](C)c3ccccc3)CN4CCOCC4
CACTVS 3.385C[C@H](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
FormulaC24 H27 N O4
Name4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one
ChEMBL
DrugBank
ZINC
PDB chain7lmr Chain B 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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PDB7lmr Discovery of Potent Coumarin-Based Kinetic Stabilizers of Amyloidogenic Immunoglobulin Light Chains Using Structure-Based Design.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		Q38 P44 I45 T46 F98
Binding residue
(residue number reindexed from 1)		Q39 P45 I46 T47 F101
Annotation score1
External links