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Receptor Information

>4rje Chain A (length=367) Species: 1377 (Aerococcus viridans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

IEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRAND
RAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIGAHGLAHATKE
AGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNR
DILDEAKGDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLTAE
GMSLNNIYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKAGA
SGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAK
ALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNV
EDLKGLDLFDNPYGYEY

Ligand ID

FNR

InChI

InChI=1S/C17H23N4O9P/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/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1

InChIKey

YTNIXZGTHTVJBW-SCRDCRAPSA-N

SMILES

Software	SMILES
CACTVS 3.385	Cc1cc2NC3=C(NC(=O)NC3=O)N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6	Cc1cc2c(cc1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
CACTVS 3.385	Cc1cc2NC3=C(NC(=O)NC3=O)N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
ACDLabs 12.01	c23N(C=1NC(=O)NC(=O)C=1Nc2cc(C)c(C)c3)CC(O)C(O)C(O)COP(O)(=O)O

Formula

C17 H23 N4 O9 P

Name

1-DEOXY-1-(7,8-DIMETHYL-2,4-DIOXO-3,4-DIHYDRO-2H-BENZO[G]PTERIDIN-1-ID-10(5H)-YL)-5-O-PHOSPHONATO-D-RIBITOL;
TWO ELECTRON REDUCED FLAVIN MONONUCLEOTIDE

ChEMBL

DrugBank

ZINC

PDB chain

4rje Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4rje The Ala95-to-Gly substitution in Aerococcus viridans l-lactate oxidase revisited - structural consequences at the catalytic site and effect on reactivity with O2 and other electron acceptors.
Resolution	1.65 Å
Binding residue (original residue number in PDB)	P93 I94 G95 S122 Q144 Y146 T172 K241 H265 R268 D296 S297 G298 R300 G319 R320
Binding residue (residue number reindexed from 1)	P88 I89 G90 S117 Q139 Y141 T167 K234 H258 R261 D289 S290 G291 R293 G312 R313
Annotation score	1

Catalytic site (original residue number in PDB)	S122 Y146 T172 D174 K241 H265
Catalytic site (residue number reindexed from 1)	S117 Y141 T167 D169 K234 H258
Enzyme Commision number	1.1.3.-

	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

PDB	RCSB:4rje, PDBe:4rje, PDBj:4rje
PDBsum	4rje
PubMed	25423902
UniProt	Q44467\|LOX_AERVM L-lactate oxidase

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Structure of PDB 4rje Chain A Binding Site BS01