Structure of PDB 9bd2 Chain C Binding Site BS01

Receptor Information
>9bd2 Chain C (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMEFQAALSRKVAELVHFLLLKYRAREPVTKAEMLGSVVGNWQYFFPVIF
SKASSSLQLVFGIELMEVDPIGHLYIFATCLGLSYDGLLGDNQIMPKAGL
LIIVLAIIAREGDCAPEEKIWEELSVLEVFEGREDSILGDPKKLLTQHFV
QENYLEYRQVPGSDPACYEFLWGPRALVETSYVKVLHHMVKISGGPHISY
PPLHEWVLR
Ligand information
Ligand IDA1AL3
InChIInChI=1S/C30H35N5O4/c36-30(29-6-2-16-39-29)35-12-10-34(11-13-35)22-24-20-23(25-4-1-5-27-26(25)21-31-32-27)7-8-28(24)38-17-3-9-33-14-18-37-19-15-33/h1-2,4-8,16,20-21H,3,9-15,17-19,22H2,(H,31,32)
InChIKeySAFWOFNFKMPJAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1ccco1)N1CCN(CC1)Cc1cc(ccc1OCCCN1CCOCC1)c1cccc2[NH]ncc21
OpenEye OEToolkits 2.0.7c1cc(c2cn[nH]c2c1)c3ccc(c(c3)CN4CCN(CC4)C(=O)c5ccco5)OCCCN6CCOCC6
CACTVS 3.385O=C(N1CCN(CC1)Cc2cc(ccc2OCCCN3CCOCC3)c4cccc5[nH]ncc45)c6occc6
FormulaC30 H35 N5 O4
Name(furan-2-yl)[4-({(5P)-5-(1H-indazol-4-yl)-2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain9bd2 Chain C Residue 301 [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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PDB9bd2 Development of Ligands and Degraders Targeting MAGE-A3.
Resolution2.24 Å
Binding residue
(original residue number in PDB)		V183 L186 H187 V190
Binding residue
(residue number reindexed from 1)		V183 L186 H187 V190
Annotation score1
External links
PDB RCSB:9bd2, PDBe:9bd2, PDBj:9bd2
PDBsum9bd2
PubMed39190582
UniProtP43357|MAGA3_HUMAN Melanoma-associated antigen 3 (Gene Name=MAGEA3)

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