Structure of PDB 3h8v Chain A Binding Site BS02

Receptor Information
>3h8v Chain A (length=231) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKIRTFAVAIVGVGGVGSVTAEMLTRCGIGKLLLFDYDKVHQAGLSKVQA
AEHTLRNINPDVLFEVHNYNITTVENFQHFMDRISNGGLEEGKPVDLVLS
CVDNFEARMTINTACNELGQTWMESGVSENAVSGHIQLIIPGESACFACA
PPLVVAANREGVCAASLPTTMGVVAGILVQNVLKFLLNFGTVSFYLGYNA
MQDFFPTMSMKPNPQCDDRNCRKQQEEYKKK
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 chain3h8v Chain A Residue 402 [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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PDB3h8v Crystal structure of the human ubiquitin-activating enzyme 5 (UBA5) bound to ATP: mechanistic insights into a minimalistic E1 enzyme.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		G80 G82 G83 D104 Y105 K127 D183 N184
Binding residue
(residue number reindexed from 1)		G12 G14 G15 D36 Y37 K47 D103 N104
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.7.-
Gene Ontology
Molecular Function
GO:0008641 ubiquitin-like modifier activating enzyme activity

View graph for
Molecular Function
External links
PDB RCSB:3h8v, PDBe:3h8v, PDBj:3h8v
PDBsum3h8v
PubMed20368332
UniProtQ9GZZ9|UBA5_HUMAN Ubiquitin-like modifier-activating enzyme 5 (Gene Name=UBA5)

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