Structure of PDB 9fal Chain A Binding Site BS01

Receptor Information

>9fal 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 ID

A1IBQ

InChI

InChI=1S/C14H14F2N2O2S/c15-11-6-12(16)8-13(7-11)21(19,20)18-9-14(17)10-4-2-1-3-5-10/h1-8,14,18H,9,17H2/t14-/m1/s1

InChIKey

FPOUFZSSRLIPGZ-CQSZACIVSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C(CNS(=O)(=O)c2cc(cc(c2)F)F)N
CACTVS 3.385	N[CH](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccccc2
CACTVS 3.385	N[C@H](CN[S](=O)(=O)c1cc(F)cc(F)c1)c2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@H](CNS(=O)(=O)c2cc(cc(c2)F)F)N

Formula

C14 H14 F2 N2 O2 S

Name

~{N}-[(2~{S})-2-azanyl-2-phenyl-ethyl]-3,5-bis(fluoranyl)benzenesulfonamide

ChEMBL

DrugBank

ZINC

PDB chain

9fal Chain A Residue 606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	9fal Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
Resolution	1.39 Å
Binding residue (original residue number in PDB)	H404 I407 T408 L411 N481 D482 L483 D484
Binding residue (residue number reindexed from 1)	H365 I368 T369 L372 N442 D443 L444 D445
Annotation score	1

External links

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

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