Structure of PDB 8yr4 Chain B Binding Site BS01

Receptor Information

>8yr4 Chain B (length=586) Species: 9606 (Homo sapiens)

DFGRKLRLLSGYLWPRGSPALQLVVLICLGLMGLERALNVLVPIFYRNIV
NLLTEKAPWNSLAWTVTSYVFLKFLQGGGTGSTGFVSNLRTFLWIRVQQF
TSRRVELLIFSHLHELSLRWHLGRRTGEVLRIADRGTSSVTGLLSYLVFN
VIPTLADIIIGIIYFSMFFNAWFGLIVFLCMSLYLTLTIVVTEWRTKFRR
AMNTQENATRARAVDSLLNFETVKYYNAESYEVERYREAIIKYQGLEWKS
SASLVLLNQTQNLVIGLGLLAGSLLCAYFVTEQKLQVGDYVLFGTYIIQL
YMPLNWFGTYYRMIQTNFIDMENMFDLLKEETEVKDLPGAGPLRFQKGRI
EFENVHFSYADGRETLQDVSFTVMPGQTLALVGPSGAGKSTILRLLFRFY
DISSGCIRIDGQDISQVTQASLRSHIGVVPQDTVLFNDTIADNIRYGRVT
AGNDEVEAAAQAAGIHDAIMAFPEGYRTQVGERGLKLSGGEKQRVAIART
ILKAPGIILLDEATSALDTSNERAIQASLAKVCANRTTIVVAHRLSTVVN
ADQILVIKDGCIVERGRHEALLSRGGVYADMWQLQQ

Ligand information

• Ligand ID: FGA
• InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1
• InChIKey: WHUUTDBJXJRKMK-GSVOUGTGSA-N
• SMILES:
  OpenEye OEToolkits 1.7.2: C(CC(=O)O)[C@H](C(=O)O)N
  ACDLabs 12.01: O=C(O)C(N)CCC(=O)O
  OpenEye OEToolkits 1.7.2: C(CC(=O)O)C(C(=O)O)N
  CACTVS 3.370: N[C@H](CCC(O)=O)C(O)=O
  CACTVS 3.370: N[CH](CCC(O)=O)C(O)=O
• Formula: C5 H9 N O4
• Name: GAMMA-D-GLUTAMIC ACID;
  D-GLUTAMIC ACID
• ChEMBL: CHEMBL76232
• DrugBank: DB02517
• ZINC: ZINC000000895124
• PDB chain: 8yr4 Chain F Residue 101

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8yr4 Cryo-EM structure of cadmium-bound human ABCB6.
• Resolution: 3.1 Å
• Binding residue (original residue number in PDB): N498 N545 T549
• Binding residue (residue number reindexed from 1): N258 N305 T309
• Annotation score: 1

External links

• PDB: RCSB:8yr4, PDBe:8yr4, PDBj:8yr4
• PDBsum: 8yr4
• PubMed: 38822018
• UniProt: Q9NP58|ABCB6_HUMAN ATP-binding cassette sub-family B member 6 (Gene Name=ABCB6)