Structure of PDB 9fad Chain A Binding Site BS01

Receptor Information

>9fad Chain A (length=497) 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
HPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWRRQ

Ligand information

Ligand ID

A1IBD

InChI

InChI=1S/C10H16N2O2S/c1-8-3-5-10(6-4-8)15(13,14)12-7-9(2)11/h3-6,9,12H,7,11H2,1-2H3/t9-/m0/s1

InChIKey

IDMMCFWFSJXQMU-VIFPVBQESA-N

SMILES

Software	SMILES
CACTVS 3.385	C[CH](N)CN[S](=O)(=O)c1ccc(C)cc1
CACTVS 3.385	C[C@H](N)CN[S](=O)(=O)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)NC[C@H](C)N
OpenEye OEToolkits 2.0.7	Cc1ccc(cc1)S(=O)(=O)NCC(C)N

Formula

C10 H16 N2 O2 S

Name

~{N}-[(2~{S})-2-azanylpropyl]-4-methyl-benzenesulfonamide

ChEMBL

DrugBank

ZINC

PDB chain

9fad Chain A Residue 605 [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	9fad Fragment-Based Discovery of a Series of Allosteric-Binding Site Modulators of beta-Glucocerebrosidase.
Resolution	1.8 Å
Binding residue (original residue number in PDB)	T408 L411 N481 L483 D484 A485
Binding residue (residue number reindexed from 1)	T369 L372 N442 L444 D445 A446
Annotation score	1

External links

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

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