Structure of PDB 4gv8 Chain A Binding Site BS02
Receptor Information
>4gv8 Chain A (length=153) Species:
12360
(Dubowvirus dv11) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
NTLQVRLLSENARMPERNHKTDAGYDIFSAETVVLEPQEKAVIKTDVAVS
IPEGYVGLLTSRSGVSSKTHLVIETGKIDAGYHGNLGINIKNDAIASNGY
ITPGVFDIKGEIDLSDAIRQYGTYQINEGDKLAQLVIVPIWTPELKQVEE
FES
Ligand information
Ligand ID
DUP
InChI
InChI=1S/C9H16N3O13P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)24-6(5)4-23-26(16,17)11-27(18,19)25-28(20,21)22/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H2,20,21,22)(H3,11,16,17,18,19)/t5-,6+,8+/m0/s1
InChIKey
XZLLMTSKYYYJLH-SHYZEUOFSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341
O[C@H]1C[C@@H](O[C@@H]1CO[P@](O)(=O)N[P@](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.5.0
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO[P@](=O)(N[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.341
O[CH]1C[CH](O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
Formula
C9 H16 N3 O13 P3
Name
2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-TRIPHOSPHATE
ChEMBL
CHEMBL1232397
DrugBank
DB01965
ZINC
PDB chain
4gv8 Chain B Residue 201 [
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
4gv8
Structure and enzymatic mechanism of a moonlighting dUTPase
Resolution
2.1 Å
Binding residue
(original residue number in PDB)
R64 S65 G66
Binding residue
(residue number reindexed from 1)
R62 S63 G64
Annotation score
3
Binding affinity
MOAD
: Kd=0.32uM
PDBbind-CN
: -logKd/Ki=6.49,Kd=0.32uM
Enzymatic activity
Catalytic site (original residue number in PDB)
A25 R64 G66 L73 D81
Catalytic site (residue number reindexed from 1)
A23 R62 G64 L71 D79
Enzyme Commision number
3.6.1.23
: dUTP diphosphatase.
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0004170
dUTP diphosphatase activity
GO:0016787
hydrolase activity
GO:0046872
metal ion binding
Biological Process
GO:0006226
dUMP biosynthetic process
GO:0046081
dUTP catabolic process
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:4gv8
,
PDBe:4gv8
,
PDBj:4gv8
PDBsum
4gv8
PubMed
24311572
UniProt
Q8SDV3
[
Back to BioLiP
]