Structure of PDB 7zvs Chain B Binding Site BS01

Receptor Information
>7zvs Chain B (length=296) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKPFEELCTELADLDMPAENIVLNRRVGQGAFGLVFGGEAKKSDLWEAVA
VKVINEKANYEGKIDFLSEAKLMRSLNHPNVVRLIGISLNPKASLYLIME
LMLLGDLKTYLLSRRILAQRSPNHEDIRPSTLTQMSMDIGQGLAYLHSKH
LIHRDIACRNCLVAADRTVKIGDFGLTRQELPIRWMSPEAVQFGVFSIQS
DIWSFGITLYEIITFGVFPYNGLGDVEVVERVKRMEFSITEFLPPQALNT
VVCELINHCCKHQWQHRPSSMNQVLEVLIAYPDCIRPFLTDDPPKP
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 chain7zvs Chain B Residue 1301 [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]
PDB7zvs Identification of Inhibitors of the Schistosoma mansoni VKR2 Kinase Domain.
Resolution3.07 Å
Binding residue
(original residue number in PDB)		V972 A976 V980 A995 M1047 N1105 L1107 D1118
Binding residue
(residue number reindexed from 1)		V27 A31 V35 A50 M102 N160 L162 D173
Annotation score5
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7zvs, PDBe:7zvs, PDBj:7zvs
PDBsum7zvs
PubMed36385939
UniProtA0A3Q0KQ92

[Back to BioLiP]