Structure of PDB 8yr3 Chain A Binding Site BS01

Receptor Information

>8yr3 Chain A (length=587) Species: 9606 (Homo sapiens)

RDFGRKLRLLSGYLWPRGSPALQLVVLICLGLMGLERALNVLVPIFYRNI
VNLLTEKAPWNSLAWTVTSYVFLKFLQGGGTGSTGFVSNLRTFLWIRVQQ
FTSRRVELLIFSHLHELSLRWHLGRRTGEVLRIADRGTSSVTGLLSYLVF
NVIPTLADIIIGIIYFSMFFNAWFGLIVFLCMSLYLTLTIVVTEWRTKFR
RAMNTQENATRARAVDSLLNFETVKYYNAESYEVERYREAIIKYQGLEWK
SSASLVLLNQTQNLVIGLGLLAGSLLCAYFVTEQKLQVGDYVLFGTYIIQ
LYMPLNWFGTYYRMIQTNFIDMENMFDLLKEETEVKDLPGAGPLRFQKGR
IEFENVHFSYADGRETLQDVSFTVMPGQTLALVGPSGAGKSTILRLLFRF
YDISSGCIRIDGQDISQVTQASLRSHIGVVPQDTVLFNDTIADNIRYGRV
TAGNDEVEAAAQAAGIHDAIMAFPEGYRTQVGERGLKLSGGEKQRVAIAR
TILKAPGIILLDEATSALDTSNERAIQASLAKVCANRTTIVVAHRLSTVV
NADQILVIKDGCIVERGRHEALLSRGGVYADMWQLQQ

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: 8yr3 Chain A Residue 901

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8yr3 Cryo-EM structure of cadmium-bound human ABCB6.
• Resolution: 3.2 Å
• Binding residue (original residue number in PDB): R435 R439 N498 W546 T549 R552
• Binding residue (residue number reindexed from 1): R196 R200 N259 W307 T310 R313
• Annotation score: 1

External links

• PDB: RCSB:8yr3, PDBe:8yr3, PDBj:8yr3
• PDBsum: 8yr3
• PubMed: 38822018
• UniProt: Q9NP58|ABCB6_HUMAN ATP-binding cassette sub-family B member 6 (Gene Name=ABCB6)