Structure of PDB 5xfv Chain C Binding Site BS01
Receptor Information
>5xfv Chain C (length=312) Species:
185431
(Trypanosoma brucei brucei TREU927) [
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MSLKVNILGHEFSNPFMNAAGVLCTTEEDLRRMTESESGSLIGKSCTLAP
RTGNPEPRYFGLPLGSINSMGLPNLGVDFYLSYAAQTHDYSRKPLFLSMS
GLSVEESVEMVKKLVPITKEKGTILELNLSCPNVPGKPQVGYDFDTTRTY
LQKVSEAYGLPFGVKMPPYFDIAHFDMAAAVLNDFPLVKFITCVNSIGNG
LVIDPANETVVIKPKQGFGGLGGKYVLPTALANVNAFFRRCPDKLVFGCG
GVYSGEEAFLHILAGASMVQVGTALHDEGPIIFARLNKELQEIMTNKGYK
TLDEFRGRVKTM
Ligand information
Ligand ID
FMN
InChI
InChI=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
InChIKey
FVTCRASFADXXNN-SCRDCRAPSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.7.6
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O
OpenEye OEToolkits 1.7.6
Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
ACDLabs 12.01
N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O
CACTVS 3.385
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C
CACTVS 3.385
Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C
Formula
C17 H21 N4 O9 P
Name
FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE
ChEMBL
CHEMBL1201794
DrugBank
DB03247
ZINC
ZINC000003831425
PDB chain
5xfv Chain C Residue 401 [
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Receptor-Ligand Complex Structure
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PDB
5xfv
Crystal structures of FMN-bound and FMN-free forms of dihydroorotate dehydrogenase fromTrypanosoma brucei.
Resolution
1.79 Å
Binding residue
(original residue number in PDB)
A19 A20 G21 K44 S45 N68 M70 N128 K165 N195 G223 C249 G250 G251 G272 T273
Binding residue
(residue number reindexed from 1)
A19 A20 G21 K44 S45 N68 M70 N128 K165 N195 G223 C249 G250 G251 G272 T273
Annotation score
1
Binding affinity
MOAD
: Kd=0.000000012uM
Enzymatic activity
Catalytic site (original residue number in PDB)
N68 L72 C131 N133 V134 K165 V194
Catalytic site (residue number reindexed from 1)
N68 L72 C131 N133 V134 K165 V194
Enzyme Commision number
1.3.98.1
: dihydroorotate oxidase (fumarate).
Gene Ontology
Molecular Function
GO:0004152
dihydroorotate dehydrogenase activity
GO:0016491
oxidoreductase activity
GO:0016627
oxidoreductase activity, acting on the CH-CH group of donors
GO:1990663
dihydroorotate dehydrogenase (fumarate) activity
Biological Process
GO:0006106
fumarate metabolic 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:0005654
nucleoplasm
GO:0005737
cytoplasm
GO:0020015
glycosome
GO:0097014
ciliary plasm
View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:5xfv
,
PDBe:5xfv
,
PDBj:5xfv
PDBsum
5xfv
PubMed
29632820
UniProt
Q57U83
|PYRD_TRYB2 Dihydroorotate dehydrogenase (fumarate) (Gene Name=Tb927.5.3830)
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