Structure of PDB 3k4l Chain B Binding Site BS02

Receptor Information
>3k4l Chain B (length=567) Species: 230624 (Trametes ochracea) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVE
YQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPE
QDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEW
DRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATR
RSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEI
ESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANP
PELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTY
TPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPW
HTQIHRDANQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPT
FDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGG
THRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSL
AIKSCEYIKQNFTPSPF
Ligand information
Ligand IDSHG
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-QZABAPFNSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(C1C(C(C(C(O1)O)F)O)O)O
CACTVS 3.385OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@@H]1O
CACTVS 3.385OC[CH]1O[CH](O)[CH](F)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)F)O)O)O
ACDLabs 12.01FC1C(O)C(O)C(OC1O)CO
FormulaC6 H11 F O5
Name2-deoxy-2-fluoro-beta-D-glucopyranose;
2-deoxy-2-fluoro-beta-D-glucose;
2-deoxy-2-fluoro-D-glucose;
2-deoxy-2-fluoro-glucose
ChEMBLCHEMBL1235932
DrugBank
ZINCZINC000004329335
PDB chain3k4l Chain B Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3k4l Importance of the gating segment in the substrate-recognition loop of pyranose 2-oxidase.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		T169 Q448 D452 V546 H548 N593
Binding residue
(residue number reindexed from 1)		T124 Q403 D407 V495 H497 N542
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

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3k4l, PDBe:3k4l, PDBj:3k4l
PDBsum3k4l
PubMed20528921
UniProtQ7ZA32

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