Structure of PDB 6rfu Chain B Binding Site BS02
Receptor Information
>6rfu Chain B (length=448) Species:
5702
(Trypanosoma brucei brucei) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
NTNLRTKTLRDGTTAEELFSQDGLSFNDFIILPGFIDFDSSKVNVSGQFT
KNILLHLPLVSSPMDTVTESSMARAMALMGGIGVIHNNCTVEQQARMVRS
VKLYRNGFIMKPKSVSPDVPVSTIRNIKSEKGISGILVTEGGKYDGKLLG
IVCTKDIDFVKDASAPVSQYMTRRENMTVERYPIKLEEAMDVLNRSRHGY
LPVLNDKDEVVCLCSRRDAVRARDYPNSSLDRNGHLLCAAATSTREADKG
RVAALSEAGIDVLVLDSSQGNTIYQVSFIRWVKKTYPHLEVVAGNVVTQD
QAKNLIDAGADSLRIGMGLACGRPQATAIYKVARYAASRGVPCVADGGLR
NVGDVCKALAVGANVAMLGSMIAGTSETPGEYFFKDGMRLKGGAVLDKGS
VLKLLAYIHKGLQQSAQDIGEVSFDAIREKVYEGQVLFNRRTLTAQSE
Ligand information
Ligand ID
ATP
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
6rfu Chain B Residue 601 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
6rfu
In cellulo crystallization of Trypanosoma brucei IMP dehydrogenase enables the identification of genuine co-factors.
Resolution
2.8 Å
Binding residue
(original residue number in PDB)
S136 C155 T156 D158 T174 M179 T180 H200 G201 Y202 R219
Binding residue
(residue number reindexed from 1)
S134 C153 T154 D156 T172 M177 T178 H198 G199 Y200 R217
Annotation score
3
Enzymatic activity
Enzyme Commision number
1.1.1.205
: IMP dehydrogenase.
Gene Ontology
Molecular Function
GO:0000166
nucleotide binding
GO:0003824
catalytic activity
GO:0003938
IMP dehydrogenase activity
GO:0016491
oxidoreductase activity
GO:0046872
metal ion binding
Biological Process
GO:0006164
purine nucleotide biosynthetic process
GO:0006177
GMP biosynthetic process
GO:0006183
GTP biosynthetic process
Cellular Component
GO:0005737
cytoplasm
GO:0020015
glycosome
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:6rfu
,
PDBe:6rfu
,
PDBj:6rfu
PDBsum
6rfu
PubMed
32001697
UniProt
P50098
|IMDH_TRYBB Inosine-5'-monophosphate dehydrogenase
[
Back to BioLiP
]