Structure of PDB 4mok Chain C Binding Site BS01
Receptor Information
>4mok Chain C (length=574) Species:
230624
(Trametes ochracea) [
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IKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTV
EYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNP
EQDPLRNLSGQAVTRVVGGMSTAWTCATPRFDREQRPLLVKDDADADDAE
WDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAAT
RRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSE
IESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPAN
PPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVT
YTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHP
WHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDA
YNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPG
LVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANP
TLTAMSLAIKSCEYIKQNFTPSPF
Ligand information
Ligand ID
FAD
InChI
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
InChIKey
VWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
Software
SMILES
CACTVS 3.341
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)c2cc1C
OpenEye OEToolkits 1.5.0
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O
OpenEye OEToolkits 1.5.0
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O
CACTVS 3.341
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)c2cc1C
ACDLabs 10.04
O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
Formula
C27 H33 N9 O15 P2
Name
FLAVIN-ADENINE DINUCLEOTIDE
ChEMBL
CHEMBL1232653
DrugBank
DB03147
ZINC
ZINC000008215434
PDB chain
4mok Chain C Residue 801 [
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Receptor-Ligand Complex Structure
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PDB
4mok
Structural Basis for Binding of Fluorinated Glucose and Galactose to Trametes multicolor Pyranose 2-Oxidase Variants with Improved Galactose Conversion.
Resolution
1.9 Å
Binding residue
(original residue number in PDB)
V52 G53 G55 P56 I57 D76 I77 T158 G163 M164 W168 T169 A171 C283 A320 H324 L547 N593 T595
Binding residue
(residue number reindexed from 1)
V8 G9 G11 P12 I13 D32 I33 T114 G119 M120 W124 T125 A127 C239 A276 H280 L503 N549 T551
Annotation score
1
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:4mok
,
PDBe:4mok
,
PDBj:4mok
PDBsum
4mok
PubMed
24466218
UniProt
Q7ZA32
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