Structure of PDB 3h4m Chain B Binding Site BS01

Receptor Information
>3h4m Chain B (length=261) Species: 2190 (Methanocaldococcus jannaschii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMEVDERPNVRYEDIGGLEKQMQEIREVVELPLKHPELFEKVGIEPPKGI
LLYGPPGTGKTLLAKAVATETNATFIRVVGSELVKKFIGEGASLVKDIFK
LAKEKAPSIIFIDEIDAIAAKRTDALTGGDREVQRTLMQLLAEMDGFDAR
GDVKIIGATNRPDILDPAILRPGRFDRIIEVPAPDEKGRLEILKIHTRKM
NLAEDVNLEEIAKMTEGCVGAELKAICTEAGMNAIRELRDYVTMDDFRKA
VEKIMEKKKVK
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 chain3h4m Chain B Residue 439 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB3h4m Structural Insights into the Regulatory Particle of the Proteasome from Methanocaldococcus jannaschii.
Resolution3.106 Å
Binding residue
(original residue number in PDB)		G173 P213 G214 T215 G216 K217 T218 L219 H353 G377 A378
Binding residue
(residue number reindexed from 1)		G16 P56 G57 T58 G59 K60 T61 L62 H196 G220 A221
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K217 D302
Catalytic site (residue number reindexed from 1) K60 D145
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity

View graph for
Molecular Function
External links
PDB RCSB:3h4m, PDBe:3h4m, PDBj:3h4m
PDBsum3h4m
PubMed19481527
UniProtQ58576|PAN_METJA Proteasome-activating nucleotidase (Gene Name=pan)

[Back to BioLiP]