Structure of PDB 7pbg Chain A Binding Site BS01

Receptor Information
>7pbg Chain A (length=525) Species: 979746 (Gulosibacter chungangensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FRTLPDGVSAEQFANAISEFSETIGSEYVRVDEATVSEYDDKFPVTDGDE
FKGSAVIWPGSTEDVQVIVRIANKYGIPLHAFSGGRNLGYGGSSPMLTGT
VLLHLGKRMNRVLEINEKLAYAVVEPGVDYKTLYEAVRDSGAKLMIDPAE
LDWGSVMGNTMEHGVGYTPYADHSMWRCGMEVVLADGEVLRTGMGGLPGS
EAWHLYPGQLGPSIEGLFEQSNFGICTRMGMQLMPTPPEMLSFAIYFENE
DDLPAIMETTLPLRIGMAPLQAAPIVRNVTFDAACVSKREEWQTEPGPLT
DEAKQRMVDELGIGHWIVYGTCYGPRWQIDKYIEMIRDAYLQIPGARFET
NETLPLREGDRASELLNARHELNTGVPNRHSAAVFDWFPNAGHFFYAPVS
APSGEDAAKQYEDTKRISDDHGIDYLAQFIIGLREMHHICLPLYDTADPA
SRKETLDMTRELIRAGAEEGYGIYRAHNVLADQVAETYSFNNHIQRRSHE
RIKDALDPNGILNPGKSGIWPERLR
Ligand information
Ligand IDFAD
InChIInChI=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
InChIKeyVWWQXMAJTJZDQX-UYBVJOGSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Cc1cc2N=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 1.5.0Cc1cc2c(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 1.5.0Cc1cc2c(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 3.341Cc1cc2N=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 10.04O=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
FormulaC27 H33 N9 O15 P2
NameFLAVIN-ADENINE DINUCLEOTIDE
ChEMBLCHEMBL1232653
DrugBankDB03147
ZINCZINC000008215434
PDB chain7pbg Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7pbg Discovery, Biocatalytic Exploration and Structural Analysis of a 4-Ethylphenol Oxidase from Gulosibacter chungangensis.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H82 A83 F84 S85 G86 G87 R88 N89 A151 E152 G156 S157 G160 N161 M163 E164 G166 V167 Y169 I227 C228 F387 H395 F397 R477
Binding residue
(residue number reindexed from 1)		H80 A81 F82 S83 G84 G85 R86 N87 A149 E150 G154 S155 G158 N159 M161 E162 G164 V165 Y167 I225 C226 F385 H393 F395 R475
Annotation score2
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0003824 catalytic activity
GO:0004458 D-lactate dehydrogenase (cytochrome) activity
GO:0008720 D-lactate dehydrogenase activity
GO:0050660 flavin adenine dinucleotide binding
GO:0071949 FAD binding
Biological Process
GO:1903457 lactate catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7pbg, PDBe:7pbg, PDBj:7pbg
PDBsum7pbg
PubMed34523783
UniProtA0A7J5BGR1

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