Structure of PDB 7m2k Chain C Binding Site BS01

Receptor Information
>7m2k Chain C (length=169) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PSSQKALLLELKGLQEEPVEGFRVTLVDEGDLYNWEVAIFGPPNTYYEGG
YFKARLKFPIDYPYSPPAFRFLTKMWHPNIYETGDVCISILHPLPSERWN
PTQNVRTILLSVISLLNEPNTFSPANVDASVMYRKWKESKGKDREYTDII
RKQVLGTKVDAERDGVKVP
Ligand information
Ligand IDGZM
InChIInChI=1S/C24H28Cl2N2O3/c1-3-27-23(30)24(8-10-28(11-9-24)22(29)16-31-2)15-17-4-6-18(7-5-17)19-12-20(25)14-21(26)13-19/h4-7,12-14H,3,8-11,15-16H2,1-2H3,(H,27,30)
InChIKeyCRYYCXAJUDVWAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCNC(=O)C1(CCN(CC1)C(=O)COC)Cc2ccc(cc2)c3cc(cc(c3)Cl)Cl
ACDLabs 12.01O=C(COC)N1CCC(Cc2ccc(cc2)c2cc(Cl)cc(Cl)c2)(CC1)C(=O)NCC
CACTVS 3.385CCNC(=O)C1(CCN(CC1)C(=O)COC)Cc2ccc(cc2)c3cc(Cl)cc(Cl)c3
FormulaC24 H28 Cl2 N2 O3
Name4-[(3',5'-dichloro[1,1'-biphenyl]-4-yl)methyl]-N-ethyl-1-(methoxyacetyl)piperidine-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7m2k Chain C Residue 201 [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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PDB7m2k Identification and optimization of molecular glue compounds that inhibit a noncovalent E2 enzyme-ubiquitin complex.
Resolution2.47 Å
Binding residue
(original residue number in PDB)		P48 N50 Y52 Y53 F58 L131 N132 W151
Binding residue
(residue number reindexed from 1)		P42 N44 Y46 Y47 F52 L116 N117 W136
Annotation score1
Enzymatic activity
Enzyme Commision number 2.3.2.23: E2 ubiquitin-conjugating enzyme.
2.3.2.24: (E3-independent) E2 ubiquitin-conjugating enzyme.
External links
PDB RCSB:7m2k, PDBe:7m2k, PDBj:7m2k
PDBsum7m2k
PubMed34705497
UniProtP49427|UB2R1_HUMAN Ubiquitin-conjugating enzyme E2 R1 (Gene Name=CDC34)

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