Structure of PDB 4bjr Chain A Binding Site BS01

Receptor Information
>4bjr Chain A (length=500) Species: 196627 (Corynebacterium glutamicum ATCC 13032) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TVESALTRRIMGIETEYGLTFVDGDSKKLRPDEIARRMFRPIVEKYSSSN
IFIPNGSRLYLNVGSHPEYATAECDNLTQLINFEKAGDVIADRMAVDAEE
SLAKEDIAGQVYLFKNNVDSVGNSYGCHENYLVGRSMPLKALGKRLMPFL
ITRQLICGAGRIHHPNPSFPLGYCISQRSDHVWEGVSSASRPIINTRDEP
HADSHSYRRLHVIVGDANMAEPSIALKVGSTLLVLEMIEADFGLPSLELA
NDIASIREISRDATGSTLLSLKDGTTMTALQIQQVVFEHASKWLEQRPEP
EFSGTSNTEMARVLDLWGRMLKAIESGDFSEVDTEIDWVIKKKLIDRFIQ
RGNLGLDDPKLAQVDLTYHDIRPGRGLFSVLQSRGMIKRWTTDEAILAAV
DTAPDTTRAHLRGRILKAADTLGVPVTVDWMRHKVNRPEPQSVELGDPFS
AVNSEVDQLIEYMTVHAGSASGTSLLDEIDGLLENNAEEFVRSYVQKGGE
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 chain4bjr Chain A Residue 1516 [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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PDB4bjr Crystal Structure of the Complex between Prokaryotic Ubiquitin-Like Protein Pup and its Ligase Pafa.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		I12 G14 E16 R60 Y62 T73 E75 N132 L134 P210 H211 R219 W440
Binding residue
(residue number reindexed from 1)		I10 G12 E14 R58 Y60 T71 E73 N130 L132 P200 H201 R209 W430
Annotation score4
Enzymatic activity
Enzyme Commision number 6.3.1.19: prokaryotic ubiquitin-like protein ligase.
6.3.2.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0016874 ligase activity
GO:0016879 ligase activity, forming carbon-nitrogen bonds
GO:0019787 ubiquitin-like protein transferase activity
GO:0031386 protein tag activity
GO:0046872 metal ion binding
GO:0070628 proteasome binding
Biological Process
GO:0010498 proteasomal protein catabolic process
GO:0019941 modification-dependent protein catabolic process
GO:0070490 protein pupylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4bjr, PDBe:4bjr, PDBj:4bjr
PDBsum4bjr
PubMed23601177
UniProtQ8NQE0;
Q8NQE1|PAFA_CORGL Pup--protein ligase (Gene Name=pafA)

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