Structure of PDB 2nli Chain B Binding Site BS01

Receptor Information
>2nli Chain B (length=326) Species: 1377 (Aerococcus viridans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDR
AWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEA
GTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRD
ILDEAKSDGATAIILTADSSKQKISPRDIEEIAGHSGLPVFVKGIQHPED
ADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSG
VRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRV
MQLTGSQNVEDLKGLDLFDNPYGYEY
Ligand information
Ligand IDFMN
InChIInChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
InChIKeyFVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
FormulaC17 H21 N4 O9 P
NameFLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBLCHEMBL1201794
DrugBankDB03247
ZINCZINC000003831425
PDB chain2nli Chain B Residue 2375 [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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PDB2nli X-ray structures of Aerococcus viridans lactate oxidase and its complex with D-lactate at pH 4.5 show an alpha-hydroxyacid oxidation mechanism
Resolution1.59 Å
Binding residue
(original residue number in PDB)		I41 A92 P93 I94 A95 S122 Q144 Y146 T172 K241 H265 G266 R268 D296 S297 G298 R300 G319 R320
Binding residue
(residue number reindexed from 1)		I35 A86 P87 I88 A89 S116 Q138 Y140 T166 K193 H217 G218 R220 D248 S249 G250 R252 G271 R272
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S122 Y146 T172 D174 K241 H265
Catalytic site (residue number reindexed from 1) S116 Y140 T166 D168 K193 H217
Enzyme Commision number 1.1.3.-
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004459 L-lactate dehydrogenase activity
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2nli, PDBe:2nli, PDBj:2nli
PDBsum2nli
PubMed18367206
UniProtQ44467|LOX_AERVM L-lactate oxidase

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