Structure of PDB 4mos Chain A Binding Site BS02

Receptor Information
>4mos Chain A (length=576) Species: 230624 (Trametes ochracea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKN
TVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGS
NPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADD
AEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLA
ATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALN
SEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNP
ANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYS
VTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPS
HPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKIT
DAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFME
PGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGA
NPTLTAMSLAIKSCEYIKQNFTPSPF
Ligand information
Ligand IDGAF
InChIInChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyZCXUVYAZINUVJD-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)F)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O
ACDLabs 10.04FC1C(O)C(O)C(OC1O)CO
FormulaC6 H11 F O5
Name2-deoxy-2-fluoro-alpha-D-galactopyranose;
2-DEOXY-2-FLUORO-GALACTOSE;
2-deoxy-2-fluoro-alpha-D-galactose;
2-deoxy-2-fluoro-D-galactose
ChEMBL
DrugBank
ZINCZINC000004329330
PDB chain4mos Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4mos Structural Basis for Binding of Fluorinated Glucose and Galactose to Trametes multicolor Pyranose 2-Oxidase Variants with Improved Galactose Conversion.
Resolution1.8 Å
Binding residue
(original residue number in PDB)
T169 Q448 D452 F454 Y456 R472 F474 C546 H548 N593
Binding residue
(residue number reindexed from 1)
T127 Q406 D410 F412 Y414 R430 F432 C504 H506 N551
Annotation score3
Enzymatic activity
Enzyme Commision number 1.1.3.10: pyranose oxidase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0016491 oxidoreductase activity
GO:0016614 oxidoreductase activity, acting on CH-OH group of donors
GO:0050233 pyranose oxidase activity
GO:0050660 flavin adenine dinucleotide binding
Cellular Component
GO:0042597 periplasmic space

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Molecular Function

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Cellular Component
External links
PDB RCSB:4mos, PDBe:4mos, PDBj:4mos
PDBsum4mos
PubMed24466218
UniProtQ7ZA32

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