Structure of PDB 3ax6 Chain A Binding Site BS01

Receptor Information
>3ax6 Chain A (length=360) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKKIGIIGGGQLGKMMTLEAKKMGFYVIVLDPTPRSPAGQVADEQIVAGF
FDSERIEDLVKGSDVTTYDLEHIDVQTLKKLYNEGYKIHPSPYTLEIIQD
KFVQKEFLKKNGIPVPEYKLVKDLESDVREFGFPVVQKARKGGVFIIKNE
KDLENAIKGETYLEEFVEIEKELAVMVARNEKGEIACYPVVEMYDTVIAP
ARIEEKYSKIAREIATSVVEALEGVGIFGIEMFLTKQGEILVNEIAPRPH
NSGHYTIEACVTSQFEQHIRAIMNLPLGSTELLIPAVMVNLLGEEGYYGK
PALIGLEEALAIEGLSLHFYGKKETRPYRKMGHFTVVDRDVERALEKALR
AKKILKVVSE
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain3ax6 Chain A Residue 381 [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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PDB3ax6 Crystal structures of N5-carboxyaminoimidazole ribonucleotide synthetase, PurK, from thermophilic bacteria
Resolution2.2 Å
Binding residue
(original residue number in PDB)		K101 V136 K138 E169 F171 V172 E177 F246 N256
Binding residue
(residue number reindexed from 1)		K101 V136 K138 E164 F166 V167 E172 F233 N243
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) E244 E257 N264 S265 K343
Catalytic site (residue number reindexed from 1) E231 E244 N251 S252 K330
Enzyme Commision number 6.3.4.18: 5-(carboxyamino)imidazole ribonucleotide synthase.
Gene Ontology
Molecular Function
GO:0004638 phosphoribosylaminoimidazole carboxylase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0034028 5-(carboxyamino)imidazole ribonucleotide synthase activity
GO:0046872 metal ion binding
Biological Process
GO:0006164 purine nucleotide biosynthetic process
GO:0006189 'de novo' IMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ax6, PDBe:3ax6, PDBj:3ax6
PDBsum3ax6
PubMed
UniProtQ9WYS8

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