Structure of PDB 3qus Chain A Binding Site BS01

Receptor Information
>3qus Chain A (length=550) Species: 1525 (Moorella thermoacetica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SDIEIAQAAKMKPVMELARGLGIQEDEVELYGKYKAKISLDVYRRLKDKP
DGKLILVTAITPTPAGEGKTTTSVGLTDALARLGKRVMVCLREPSLGPSF
GIKGGAAGGGYAQVVPMEDINLHFTGDIHAVTYAHNLLAAMVDNHLQQGN
VLNIDPRTITWRRVIDLNDRALRNIVIGLGGKANGVPRETGFDISVASEV
MACLCLASDLMDLKERFSRIVVGYTYDGKPVTAGDLEAQGSMALLMKDAI
KPNLVQTLENTPAFIHGGPFANIAHGCNSIIATKTALKLADYVVTEAGFG
ADLGAEKFYDVKCRYAGFKPDATVIVATVRALKMHGGVPKSDLATENLEA
LREGFANLEKHIENIGKFGVPAVVAINAFPTDTEAELNLLYELCAKAGAE
VALSWAKGGEGGLELARKVLQTLESRPSNFHVLYNLDLSIKDKIAKIATE
IYGADGVNYTAEADKAIQRYESLGYGNLPVVMAKTQYSFSDDMTKLGRPR
NFTITVREVRLSAGGRLIVPITGAIMTMPGLPKRPAACNIDIDADGVITG
Ligand information
Ligand IDAGS
InChIInChI=1S/C10H16N5O12P3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(25-10)1-24-28(18,19)26-29(20,21)27-30(22,23)31/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H,20,21)(H2,11,12,13)(H2,22,23,31)/t4-,6-,7-,10-/m1/s1
InChIKeyNLTUCYMLOPLUHL-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
ACDLabs 12.01O=P(O)(OP(=S)(O)O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
FormulaC10 H16 N5 O12 P3 S
NamePHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER;
ATP-GAMMA-S;
ADENOSINE 5'-(3-THIOTRIPHOSPHATE);
ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE);
ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE
ChEMBLCHEMBL131890
DrugBankDB02930
ZINCZINC000008295128
PDB chain3qus Chain A Residue 700 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB3qus Crystal Strucutre of N10-Formyltetrahydrofolate Synthetase with ATPgS
Resolution2.84 Å
Binding residue
(original residue number in PDB)		E72 G73 K74 T75 T76 G113 N382 F384 W412
Binding residue
(residue number reindexed from 1)		E67 G68 K69 T70 T71 G108 N377 F379 W405
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) K74 T76 R97 K108 A276 F304 F384 W412
Catalytic site (residue number reindexed from 1) K69 T71 R92 K103 A271 F299 F379 W405
Enzyme Commision number 6.3.4.3: formate--tetrahydrofolate ligase.
Gene Ontology
Molecular Function
GO:0004329 formate-tetrahydrofolate ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006730 one-carbon metabolic process
GO:0035999 tetrahydrofolate interconversion

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3qus, PDBe:3qus, PDBj:3qus
PDBsum3qus
PubMed
UniProtP21164|FTHS_MOOTH Formate--tetrahydrofolate ligase (Gene Name=fhs)

[Back to BioLiP]