Structure of PDB 5ce3 Chain B Binding Site BS01

Receptor Information
>5ce3 Chain B (length=598) Species: 630 (Yersinia enterocolitica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPQTELPLGWKGKPLSGAPDLEGMRVAETDKESHISIIETKDKQRLVAKI
ERSIAEGHLFAELEAYKHIYKTAGKHPNLANVHGMAVVPYGNRYYYALLM
DEVDGWRCSDTLRSLADSWKQGKINSEAYWGTIKFIAHRLLDVTNHLAKA
GIVHNDIKPGNVVFDRASGEPVVIDLGLHSRSGEQPKGFTESFKAPELGV
GNLGASEKSDVFLVVSTLLHGIEGFEKDPEIKPNQGLRFITSEPAHVMDE
NGYPIHRPGIAGVETAYTRFITDILGVSADSRPDSNEARLHEFLSDGTID
EESAKQILKDTLTGEMSPLPTDVRRITPYYLRELSDLLRTHLSSAATKQL
DMGVVLSDLDTMLVALDKAEREGGVDKDQLKSFNSLILKTYSVIGAYINF
MLSIVEPSLQRIQKHLDQTHSFSDIGSLMRAHKHLETLLEVLVTLSQQGQ
PVSSETYSFLNRLAEAKVTLSQQLNTLQQQQESAKAQLSILINRSGSWAD
VARQSLQRFDSTRPVVKFGTEQYTAIHRQMMAAHAAITLQEVSEFTDDMR
NFTADSIPLLIQLGRSSLMDEHLVEQREKLRELTTIAERLNRLEREWM
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 chain5ce3 Chain B Residue 801 [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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PDB5ce3 The Yersinia YopO - actin complex with MgADP
Resolution2.93 Å
Binding residue
(original residue number in PDB)		S144 I146 K160 R163 E213 V214 R218 G271 I285 D286
Binding residue
(residue number reindexed from 1)		S33 I35 K49 R52 E102 V103 R107 G160 I174 D175
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:5ce3, PDBe:5ce3, PDBj:5ce3
PDBsum5ce3
PubMed
UniProtQ93KQ6

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