Structure of PDB 6nyo Chain A Binding Site BS01

Receptor Information

>6nyo Chain A (length=188) Species: 9606 (Homo sapiens)

QMTSSQKALMLELKSLQEEPVEGFRITLVDESDLYNWEVAIFGPPNTLYE
GGYFKAHIKFPIDYPYSPPTFRFLTKMWHPNIYENGDVKISILHPPVDDP
QSGELPSERWNPTQNVRTILLSVISLLNEPNTFSPANVDASVMFRKWRDS
KGKDKEYAEIIRKQVSATKAEAEKDGVKVPTTLAEYCI

Ligand information

• Ligand ID: U94
• InChI: InChI=1S/C20H21Cl2NO6/c1-29-10-17(24)23-16(18(25)19(26)20(27)28)6-11-2-4-12(5-3-11)13-7-14(21)9-15(22)8-13/h2-5,7-9,16,18-19,25-26H,6,10H2,1H3,(H,23,24)(H,27,28)/t16-,18-,19+/m0/s1
• InChIKey: NTCBTNCWNRCBGX-YTQUADARSA-N
• SMILES:
  ACDLabs 12.01: Clc2cc(c1ccc(cc1)CC(NC(=O)COC)C(O)C(O)C(=O)O)cc(Cl)c2
  OpenEye OEToolkits 1.7.2: COCC(=O)NC(Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)C(C(C(=O)O)O)O
  OpenEye OEToolkits 1.7.2: COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(cc(c2)Cl)Cl)[C@@H]([C@H](C(=O)O)O)O
  CACTVS 3.370: COCC(=O)N[CH](Cc1ccc(cc1)c2cc(Cl)cc(Cl)c2)[CH](O)[CH](O)C(O)=O
  CACTVS 3.370: COCC(=O)N[C@@H](Cc1ccc(cc1)c2cc(Cl)cc(Cl)c2)[C@H](O)[C@@H](O)C(O)=O
• Formula: C20 H21 Cl2 N O6
• Name: 4,5-dideoxy-5-(3',5'-dichlorobiphenyl-4-yl)-4-[(methoxyacetyl)amino]-L-arabinonic acid
• ChEMBL: CHEMBL1738913
• ZINC: ZINC000066166106
• PDB chain: 6nyo Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6nyo Structural insights into E1 recognition and the ubiquitin-conjugating activity of the E2 enzyme Cdc34.
• Resolution: 1.502 Å
• Binding residue (original residue number in PDB): P48 T51 L52 Y53 F58 L131 N132 W151
• Binding residue (residue number reindexed from 1): P44 T47 L48 Y49 F54 L127 N128 W147
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 2.3.2.23: E2 ubiquitin-conjugating enzyme.

External links

• PDB: RCSB:6nyo, PDBe:6nyo, PDBj:6nyo
• PDBsum: 6nyo
• PubMed: 31341161
• UniProt: Q712K3|UB2R2_HUMAN Ubiquitin-conjugating enzyme E2 R2 (Gene Name=UBE2R2)