Structure of PDB 6h77 Chain B Binding Site BS01

Receptor Information
>6h77 Chain B (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRVRIEKMSSEVVDSNPYSRLMALKRMGIVSDYEKIRTFAVAIVGVGGVG
SVTAEMLTRCGIGKLLLFDYDKVELANMNRLFFQPHQAGLSKVQAAEHTL
RNINPDVLFEVHNYNITTVENFQHFMDRISNGGLEEGKPVDLVLSCVDNF
EARMTINTACNELGQTWMESGVSENAVSGHIQLIIPGESACFACAPPLVV
AANIDEKTLKREGVCAASLPTTMGVVAGILVQNVLKFLLNFGTVSFYLGY
NAMQDFFPTMSMKPNPQCDDRNCRKQQEEYKKKVAALPEIIHEDNEWGIE
LV
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 chain6h77 Chain B Residue 401 [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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PDB6h77 An N-Terminal Extension to UBA5 Adenylation Domain Boosts UFM1 Activation: Isoform-Specific Differences in Ubiquitin-like Protein Activation.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		G80 G82 G83 D104 Y105 D106 N112 R115 K127 N150 I151 D183 N184
Binding residue
(residue number reindexed from 1)		G45 G47 G48 D69 Y70 D71 N77 R80 K92 N115 I116 D148 N149
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=7.33,Kd=46.3nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0008641 ubiquitin-like modifier activating enzyme activity

View graph for
Molecular Function
External links
PDB RCSB:6h77, PDBe:6h77, PDBj:6h77
PDBsum6h77
PubMed30412706
UniProtQ9GZZ9|UBA5_HUMAN Ubiquitin-like modifier-activating enzyme 5 (Gene Name=UBA5)

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