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Structure of PDB 6f1j Chain A Binding Site BS01

Receptor Information
>6f1j Chain A (length=301) Species: 128442 (Talaromyces pinophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GCALPSTYKWTSTGPLASPKSGLVALRDYSHVIYNGQHLVYGSTANTAGS
YGSMNFGLFSDWSEMSSASQNTMSTGAVAPTIFYFAPKSVWILAYQWGPY
AFSYRTSTDPSNANGWSSPQPLFTGTISGSSTGVIDQTVIGDSENMYLFF
AGDNGHIYRASMPIGDFPGSFGSASTIVLSDSTNNLFEAVEVYTVEGQNQ
YLMIVEAIGANGRYFRSFTASSLGGTWTAQASTESNPFAGKANSGATWTN
DISSGDLVRTNPDQTQTIDACNLQFLYQGRSTSSGGDYNLLPYQPGLLTL
A
Ligand information
Ligand IDEDG
InChIInChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4-,5-/m0/s1
InChIKeyOQEBIHBLFRADNM-YUPRTTJUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1C1[C@@H]([C@H]([C@@H](N1)CO)O)O
OpenEye OEToolkits 1.6.1C1C(C(C(N1)CO)O)O
CACTVS 3.352OC[C@@H]1NC[C@H](O)[C@H]1O
CACTVS 3.352OC[CH]1NC[CH](O)[CH]1O
FormulaC5 H11 N O3
Name1,4-DIDEOXY-1,4-IMINO-L-ARABINITOL
ChEMBLCHEMBL406973
DrugBankDB03411
ZINCZINC000001492251
PDB chain6f1j Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6f1j Structure of a Talaromyces pinophilus GH62 arabinofuranosidase in complex with AraDNJ at 1.25 angstrom resolution.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		R51 D52 Y75 Q120 D160 E212
Binding residue
(residue number reindexed from 1)		R27 D28 Y51 Q96 D136 E188
Annotation score1
Binding affinityMOAD: Kd=24uM
PDBbind-CN: -logKd/Ki=4.62,Kd=24uM
Enzymatic activity
Enzyme Commision number 3.2.1.55: non-reducing end alpha-L-arabinofuranosidase.
Gene Ontology
Molecular Function
GO:0046556 alpha-L-arabinofuranosidase activity
Biological Process
GO:0046373 L-arabinose metabolic process

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Molecular Function
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Biological Process
External links

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