Structure of PDB 3rtg Chain A Binding Site BS02
Receptor Information
>3rtg Chain A (length=489) Species:
243274
(Thermotoga maritima MSB8) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
MKEIDELTIKEYGVDSRILMERAGISVVLAMEEELGNLSDYRFLVLCGGG
NNGGDGFVVARNLLGVVKDVLVVFLGKKKTPDCEYNYGLYKKFGGKVVEQ
FEPSILNEFDVVVDAIFGTGLRGEITGEYAEIINLVNKSGKVVVSVDVPS
GIDSNTGKVLRTAVKADLTVTFGVPKIGHILFPGRDLTGKLKVANIGHPV
HLINSINRYVITREMVRSLLPERPRDSHKGTYGKVLIIAGSRLYSGAPVL
SGMGSLKVGTGLVKLAVPFPQNLIATSRFPELISVPIDTEKGFFSLQNLQ
ECLELSKDVDVVAIGPGLGNNEHVREFVNEFLKTLEKPAVIDADAINVLD
TSVLKERKSPAVLTPHPGEMARLVKKTVGDVKYNYELAEEFAKENDCVLV
LKSATTIVTDGEKTLFNITGNTGLSKGGSGDVLTGMIAGFIAQGLSPLEA
STVSVYLHGFAAELFEQDERGLTASELLRLIPEAIRRLK
Ligand information
Ligand ID
COA
InChI
InChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKey
RGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341
CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0
CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341
CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04
O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
Formula
C21 H36 N7 O16 P3 S
Name
COENZYME A
ChEMBL
CHEMBL1213327
DrugBank
DB01992
ZINC
ZINC000008551087
PDB chain
3rtg Chain A Residue 493 [
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
3rtg
Identification of unknown protein function using metabolite cocktail screening.
Resolution
2.052 Å
Binding residue
(original residue number in PDB)
K2 D5 G50 N51 N52 D55 K78 F117 G118 T119 G120 L121 R122 G123
Binding residue
(residue number reindexed from 1)
K2 D5 G50 N51 N52 D55 K78 F117 G118 T119 G120 L121 R122 G123
Annotation score
2
Enzymatic activity
Enzyme Commision number
4.2.1.136
: ADP-dependent NAD(P)H-hydrate dehydratase.
5.1.99.6
: NAD(P)H-hydrate epimerase.
Gene Ontology
Molecular Function
GO:0005524
ATP binding
GO:0016829
lyase activity
GO:0016836
hydro-lyase activity
GO:0016853
isomerase activity
GO:0046872
metal ion binding
GO:0052855
ADP-dependent NAD(P)H-hydrate dehydratase activity
GO:0052856
NAD(P)HX epimerase activity
Biological Process
GO:0046496
nicotinamide nucleotide metabolic process
GO:0110051
metabolite repair
View graph for
Molecular Function
View graph for
Biological Process
External links
PDB
RCSB:3rtg
,
PDBe:3rtg
,
PDBj:3rtg
PDBsum
3rtg
PubMed
22940582
UniProt
Q9X024
|NNR_THEMA Bifunctional NAD(P)H-hydrate repair enzyme Nnr (Gene Name=nnr)
[
Back to BioLiP
]