Structure of PDB 6sxr Chain A Binding Site BS01

Receptor Information
>6sxr Chain A (length=481) Species: 1033177 (Aspergillus luchuensis IFO 4308) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MGPCDIYEAGDTPCVAAHSTTRALYSSFSGALYQLQRGSDDTTTTISPLT
AGGIADASAQDTFCANTTCLITIIYDQSGNGNHLTQAPPGGFDGPDTDGY
DNLASAIGAPVTLNGQKAYGVFMSPGTGYRNNEATGTATGDEAEGMYAVL
DGTHYNDACCFDYGNAETSSTDTGAGHMEAIYLGNSTTWGYGAGDGPWIM
VDMQNNLFSGADEGYNSGDPSISYRFVTAAVKGGADKWAIRGANAASGSL
STYYSGARPDYSGYNPMSKEGAIILGIGGDNSNGAQGTFYEGVMTSGYPS
DDTENSVQENIVAAKYVVGSLVSGPSFTSGEVVSLRVTTPGYTTRYIAHT
DTTVNTQVVDDDSSTTLKEEASWTVVTGLANSQCFSFESVDTPGSYIRHY
NFELLLNANDGTKQFHEDATFCPQAALNGEGTSLRSWSYPTRYFRHYENV
LYAASNGGVQTFDSKTSFNNDVSFEIETAFA
Ligand information
Ligand IDKHP
InChIInChI=1S/C11H13NO7/c13-5-8-9(14)10(15)11(19-8)18-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9-,10+,11+/m0/s1
InChIKeyDUYYBTBDYZXISX-UKKRHICBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O
CACTVS 3.341OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH]1O
CACTVS 3.341OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@H](O)[C@H]1O
ACDLabs 10.04[O-][N+](=O)c2ccc(OC1OC(C(O)C1O)CO)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OC2C(C(C(O2)CO)O)O
FormulaC11 H13 N O7
Name4-nitrophenyl alpha-L-arabinofuranoside;
2-HYDROXYMETHYL-5-(4-NITRO-PHENOXY)-TETRAHYDRO-FURAN-3,4-DIOL;
4-NITROPHENYL-ARA;
4-nitrophenyl alpha-L-arabinoside;
4-nitrophenyl L-arabinoside;
4-nitrophenyl arabinoside
ChEMBL
DrugBankDB03196
ZINCZINC000006093332
PDB chain6sxr Chain A Residue 506 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sxr Rational Design of Mechanism-Based Inhibitors and Activity-Based Probes for the Identification of Retaining alpha-l-Arabinofuranosidases.
Resolution1.64 Å
Binding residue
(original residue number in PDB)		Y359 H463 Y464 E465 N466 D488
Binding residue
(residue number reindexed from 1)		Y342 H446 Y447 E448 N449 D471
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.55: non-reducing end alpha-L-arabinofuranosidase.
Gene Ontology
Molecular Function
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0046556 alpha-L-arabinofuranosidase activity
Biological Process
GO:0019566 arabinose metabolic process
GO:0031221 arabinan metabolic process
GO:0031222 arabinan catabolic process
GO:0045490 pectin catabolic process
GO:0045493 xylan catabolic process
GO:0046373 L-arabinose metabolic process
Cellular Component
GO:0005576 extracellular region

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6sxr, PDBe:6sxr, PDBj:6sxr
PDBsum6sxr
PubMed32053363
UniProtQ8NK89|ABFB_ASPKW Alpha-L-arabinofuranosidase B (Gene Name=abfB)

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