Structure of PDB 4mb2 Chain B Binding Site BS01

Receptor Information
>4mb2 Chain B (length=257) Species: 523850 (Thermococcus onnurineus NA1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VKIPKSHPRYWSLYYREKIIEGMEKGMTAKAGLIAHGRGEAFDYLIGERT
IEPAERAMRAAVAKLLLAENPVVSVNGNVAALVPKETIELARALNAKLEI
NLFYRTEDRVKAIAEELRKYDPEIELLGINPTKRIPGLEHERGKVDENGI
WKADVVVVPLEDGDRTEALVRMGKFVITIDLNPLSRSARMADITIVDNIV
RAYPRMTELAREMKDYSRGELIRIIEEYDNGKTLNDVLLHIRDRLTKLAE
GGIWRKK
Ligand information
Ligand IDATP
InChIInChI=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
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(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
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4mb2 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4mb2 The crystal structure of a novel phosphopantothenate synthetase from the hyperthermophilic archaea, Thermococcus onnurineus NA1
Resolution2.19 Å
Binding residue
(original residue number in PDB)		A36 R39 L161 E162 D163 G164 D181 L182 R187 S188 N199 I200
Binding residue
(residue number reindexed from 1)		A35 R38 L160 E161 D162 G163 D180 L181 R186 S187 N198 I199
Annotation score5
Enzymatic activity
Enzyme Commision number 6.3.2.36: 4-phosphopantoate--beta-alanine ligase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016881 acid-amino acid ligase activity
Biological Process
GO:0015937 coenzyme A biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4mb2, PDBe:4mb2, PDBj:4mb2
PDBsum4mb2
PubMed24021277
UniProtB6YXQ1|PPS_THEON 4-phosphopantoate--beta-alanine ligase (Gene Name=TON_1374)

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