Structure of PDB 9fa6 Chain A Binding Site BS01

Receptor Information

>9fa6 Chain A (length=501) Species: 9606 (Homo sapiens)

ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRME
LSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPA
QNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLP
EEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQ
PGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLG
FTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPE
AAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQ
SVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDS
PIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALM
HPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQHHH
H

Ligand information

• Ligand ID: A1IBE
• InChI: InChI=1S/C9H13FN2O3S/c10-8-3-1-2-4-9(8)16(14,15)12-6-7(13)5-11/h1-4,7,12-13H,5-6,11H2/t7-/m0/s1
• InChIKey: XRJZVFBXOJFVLU-ZETCQYMHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)F)S(=O)(=O)NCC(CN)O
  OpenEye OEToolkits 2.0.7: c1ccc(c(c1)F)S(=O)(=O)NC[C@H](CN)O
  CACTVS 3.385: NC[C@H](O)CN[S](=O)(=O)c1ccccc1F
  CACTVS 3.385: NC[CH](O)CN[S](=O)(=O)c1ccccc1F
• Formula: C9 H13 F N2 O3 S
• Name: ~{N}-[(2~{S})-3-azanyl-2-oxidanyl-propyl]-2-fluoranyl-benzenesulfonamide
• PDB chain: 9fa6 Chain A Residue 605

Receptor-Ligand Complex Structure

Structure summary

• PDB: 9fa6 Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
• Resolution: 1.49 Å
• Binding residue (original residue number in PDB): D166 W218 E274 F285 Y352 E379 S384 W420 N435 V437
• Binding residue (residue number reindexed from 1): D127 W179 E235 F246 Y313 E340 S345 W381 N396 V398
• Annotation score: 1

External links

• PDB: RCSB:9fa6, PDBe:9fa6, PDBj:9fa6
• PDBsum: 9fa6
• PubMed: 38932616
• UniProt: P04062|GBA1_HUMAN Lysosomal acid glucosylceramidase (Gene Name=GBA1)