Structure of PDB 7pbi Chain A Binding Site BS01

Receptor Information
>7pbi Chain A (length=523) Species: 979746 (Gulosibacter chungangensis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLPDGVSAEQFANAISEFSETIGSEYVRVDEATVSEYDDKFPVTDGDEFK
GSAVIWPGSTEDVQVIVRIANKYGIPLHAFSGGRNLGYGGSSPMLTGTVL
LHLGKRMNRVLEINEKLAYAVVEPGVDYKTLYEAVRDSGAKLMIDPAELD
WGSVMGNTMEHGVGYTPYADHSMWRCGMEVVLADGEVLRTGMGGLPGSEA
WHLYPGQLGPSIEGLFEQSNFGICTRMGMQLMPTPPEMLSFAIYFENEDD
LPAIMETTLPLRIGMAPLQAAPIVRNVTFDAACVSKREEWQTEPGPLTDE
AKQRMVDELGIGHWIVYGTCYGPRWQIDKYIEMIRDAYLQIPGARFETNE
TLPLREGDRASELLNARHELNTGVPNRHSAAVFDWFPNAGHFFYAPVSAP
SGEDAAKQYEDTKRISDDHGIDYLAQFIIGLREMHHICLPLYDTADPASR
KETLDMTRELIRAGAEEGYGIYRAHNVLADQVAETYSFNNHIQRRSHERI
KDALDPNGILNPGKSGIWPERLR
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 chain7pbi 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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PDB7pbi Discovery, Biocatalytic Exploration and Structural Analysis of a 4-Ethylphenol Oxidase from Gulosibacter chungangensis.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		H82 S85 G86 G87 R88 N89 L90 A151 L153 G156 S157 N161 M163 E164 G166 V167 Y169 I227 C228 H395 F397 R477
Binding residue
(residue number reindexed from 1)		H78 S81 G82 G83 R84 N85 L86 A147 L149 G152 S153 N157 M159 E160 G162 V163 Y165 I223 C224 H391 F393 R473
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:7pbi, PDBe:7pbi, PDBj:7pbi
PDBsum7pbi
PubMed34523783
UniProtA0A7J5BGR1

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