Structure of PDB 9fa3 Chain A Binding Site BS01

Receptor Information
>9fa3 Chain A (length=498) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRME
LSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPA
QNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLP
EEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQ
PGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLG
FTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPE
AAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQ
SVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDS
PIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALM
HPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQH
Ligand information
Ligand IDA1IBC
InChIInChI=1S/C10H13NO2S/c12-14(13,11-8-9-6-7-9)10-4-2-1-3-5-10/h1-5,9,11H,6-8H2
InChIKeyZEEQKMBWAJJCNO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)NCC2CC2
CACTVS 3.385O=[S](=O)(NCC1CC1)c2ccccc2
FormulaC10 H13 N O2 S
Name~{N}-(cyclopropylmethyl)benzenesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain9fa3 Chain A Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB9fa3 Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
Resolution1.36 Å
Binding residue
(original residue number in PDB)		P68 T69 F70 Y79 R209 F465 H490
Binding residue
(residue number reindexed from 1)		P29 T30 F31 Y40 R170 F426 H451
Annotation score1
External links
PDB RCSB:9fa3, PDBe:9fa3, PDBj:9fa3
PDBsum9fa3
PubMed38932616
UniProtP04062|GBA1_HUMAN Lysosomal acid glucosylceramidase (Gene Name=GBA1)

[Back to BioLiP]