Structure of PDB 5uos Chain A Binding Site BS02

Receptor Information

>5uos Chain A (length=239) Species: 9606 (Homo sapiens)

SNAMEPKVAELKQKIEDTLCPFGFEVYPFQVAWYNELLPPAFHLPLPGPT
LAFLVLSTPAMFDRALKPFLQSCHLRMLTDPVDQCVAYHLGRVRESLPEL
QIEIIADYEVHPNRRPKILAQTAAHVAGAAYYYQRQDVEADPWGNQRISG
VCIHPRFGGWFAIRGVVLLPGIEVPDLPPRKPHDCVPTRADRIALLEGFN
FHWRDWTYRDAVTPQERYSEEQKAYFSTPPAQRLALLGL

Ligand information

• Ligand ID: GSH
• InChI: InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
• InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
• SMILES:
  ACDLabs 12.01: O=C(NCC(=O)O)C(NC(=O)CCC(C(=O)O)N)CS
  OpenEye OEToolkits 1.7.6: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
  CACTVS 3.370: N[CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O
  CACTVS 3.370: N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(O)=O)C(O)=O
  OpenEye OEToolkits 1.7.6: C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
• Formula: C10 H17 N3 O6 S
• Name: GLUTATHIONE
• ChEMBL: CHEMBL1543
• DrugBank: DB00143
• ZINC: ZINC000003830891
• PDB chain: 5uos Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5uos Antivitamin B12 Inhibition of the Human B12 -Processing Enzyme CblC: Crystal Structure of an Inactive Ternary Complex with Glutathione as the Cosubstrate.
• Resolution: 2.51 Å
• Binding residue (original residue number in PDB): D77 P78 V79 D80 R161 R206 Y215 F223 R230
• Binding residue (residue number reindexed from 1): D80 P81 V82 D83 R164 R209 Y218 F226 R233
• Annotation score: 4

Enzymatic activity

• Enzyme Commision number: 1.16.1.6: cyanocobalamin reductase.
  2.5.1.151: alkylcobalamin dealkylase.

External links

• PDB: RCSB:5uos, PDBe:5uos, PDBj:5uos
• PDBsum: 5uos
• PubMed: 28544088
• UniProt: Q9Y4U1|MMAC_HUMAN Cyanocobalamin reductase / alkylcobalamin dealkylase (Gene Name=MMACHC)