Structure of PDB 5hxb Chain X Binding Site BS01

Receptor Information

>5hxb Chain X (length=195) Species: 9606 (Homo sapiens)

IRLPIVDKYKDMGTVVLGKLESGSICKGQQLVMMPNKHNVEVLGILSDDV
ETDTVAPGENLKIRLKGIEEEEILPGFILCDPNNLCHSGRTFDAQIVIIE
HKSIICPGYNAVLHIHTCIEEVEITALICLVDKKSGEKSKTRPRFVKQDQ
VCIARLRTAGTICLETFKDFPQMGRFTLRDEGKTIAIGKVLKLVP

Ligand information

• Ligand ID: 85C
• InChI: InChI=1S/C22H21ClN4O4/c1-12-2-4-15(9-17(12)23)25-22(31)24-10-13-3-5-16-14(8-13)11-27(21(16)30)18-6-7-19(28)26-20(18)29/h2-5,8-9,18H,6-7,10-11H2,1H3,(H2,24,25,31)(H,26,28,29)/t18-/m0/s1
• InChIKey: DOEVCIHTTTYVCC-SFHVURJKSA-N
• SMILES:
  CACTVS 3.385: Cc1ccc(NC(=O)NCc2ccc3c(CN([CH]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
  CACTVS 3.385: Cc1ccc(NC(=O)NCc2ccc3c(CN([C@H]4CCC(=O)NC4=O)C3=O)c2)cc1Cl
  ACDLabs 12.01: c2c(CNC(=O)Nc1cc(Cl)c(C)cc1)cc3c(c2)C(N(C3)C4C(NC(CC4)=O)=O)=O
  OpenEye OEToolkits 2.0.4: Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)C4CCC(=O)NC4=O
  OpenEye OEToolkits 2.0.4: Cc1ccc(cc1Cl)NC(=O)NCc2ccc3c(c2)CN(C3=O)[C@H]4CCC(=O)NC4=O
• Formula: C22 H21 Cl N4 O4
• Name: 1-(3-chloro-4-methylphenyl)-3-({2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-5-yl}methyl)urea
• ZINC: ZINC000113026416
• PDB chain: 5hxb Chain Z Residue 502

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5hxb A novel cereblon modulator recruits GSPT1 to the CRL4(CRBN) ubiquitin ligase.
• Resolution: 3.6 Å
• Binding residue (original residue number in PDB): V536 K572 S574 G575 I626 G627 K628
• Binding residue (residue number reindexed from 1): V97 K133 S135 G136 I187 G188 K189
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.5.-

Gene Ontology

Molecular Function

• GO:0005525 GTP binding

External links

• PDB: RCSB:5hxb, PDBe:5hxb, PDBj:5hxb
• PDBsum: 5hxb
• PubMed: 27338790
• UniProt: P15170|ERF3A_HUMAN Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (Gene Name=GSPT1)