Structure of PDB 5ue9 Chain C Binding Site BS01

Receptor Information
>5ue9 Chain C (length=305) Species: 1360 (Lactococcus lactis subsp. lactis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHP
RFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIAN
VAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAA
LVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRF
DLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQ
DVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQ
EVKNS
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 chain5ue9 Chain C Residue 401 [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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PDB5ue9 Isoleucine 74 Plays a Key Role in Controlling Electron Transfer Between Lactococcus lactis Dihydroorotate Dehydrogenase 1B Subunits
Resolution2.72 Å
Binding residue
(original residue number in PDB)		S24 G25 C26 K48 A49 N72 N104 N132 K170 N197 G222 M247 G248 G249 G270 T271
Binding residue
(residue number reindexed from 1)		S20 G21 C22 K44 A45 N68 N100 N128 K166 N193 G218 M243 G244 G245 G266 T267
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S44 S68 N72 L131 I133 S134 K170 L193
Catalytic site (residue number reindexed from 1) S40 S64 N68 L127 I129 S130 K166 L189
Enzyme Commision number 1.3.1.14: dihydroorotate dehydrogenase (NAD(+)).
Gene Ontology
Molecular Function
GO:0004152 dihydroorotate dehydrogenase activity
GO:0004589 dihydroorotate dehydrogenase (NAD+) activity
GO:0016491 oxidoreductase activity
GO:0016627 oxidoreductase activity, acting on the CH-CH group of donors
Biological Process
GO:0006207 'de novo' pyrimidine nucleobase biosynthetic process
GO:0006221 pyrimidine nucleotide biosynthetic process
GO:0006222 UMP biosynthetic process
GO:0044205 'de novo' UMP biosynthetic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:5ue9, PDBe:5ue9, PDBj:5ue9
PDBsum5ue9
PubMed
UniProtQ9CFW8|PYRDB_LACLA Dihydroorotate dehydrogenase B (NAD(+)), catalytic subunit (Gene Name=pyrDB)

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