Structure of PDB 3rex Chain B Binding Site BS01

Receptor Information
>3rex Chain B (length=290) Species: 29292 (Pyrococcus abyssi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MNAVEIISRDIYKAIDIQTKILDYMTKFFTDRGFKWLLPIMLSPITDPLW
PDPIRPAEVDVYGVRMRLTHSMILHKQLAIAMGLEKIFVLSPNIRLESRR
KDDGRHSYEFTQLDFEIEGAKMKDVMRLIEELIYGLFRKAEEWTGREFPR
ARHFKVYDYKDILEEFGSDEKASMEMEEPFWIVNIPREFYDREENGVWKN
YDLILPYGYGEVSSGGEREWEYEKIVAKIRAAGLKEDSFRPYLEIARAGK
LKPSAGAGIGVERLVRFIVGAKHIAEVQPFPRVPGIPAVI
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3rex Chain B Residue 295 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3rex Crystal Structure of the Archaeal Asparagine Synthetase: Interrelation with Aspartyl-tRNA and Asparaginyl-tRNA Synthetases.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		R99 H110 S111 F114 Q116 E215 V216 S217 G264 R267
Binding residue
(residue number reindexed from 1)		R95 H106 S107 F110 Q112 E211 V212 S213 G260 R263
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) R99 E101 R109 H110
Catalytic site (residue number reindexed from 1) R95 E97 R105 H106
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004816 asparagine-tRNA ligase activity
GO:0005524 ATP binding
GO:0046872 metal ion binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006421 asparaginyl-tRNA aminoacylation

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3rex, PDBe:3rex, PDBj:3rex
PDBsum3rex
PubMed21820443
UniProtQ9V228

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