Structure of PDB 4woe Chain A Binding Site BS01

Receptor Information
>4woe Chain A (length=716) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQVESLQNLQVKIRNDERNHSLTKKYLTDDIVKKYQATKTSLGGTLAQCV
NTNAYNPGALLPRSCDLNAYETFRDFFDAVIADYHKVPDGKIQHPKSNFG
DLKSLSFTDLNTYGNLVVSTRVRLGRTVEGFGFGPTLTKETRIELENKIS
TALHNLSGEYEGTYYPLTGMSEEDRIKLVNDHFLFRNDDNVLRDAGGYID
WPTGRGIFINKQKNFLVWINEEDHIRVISMQKGGGLTAVYKRLADAIQEL
SKSLKFAFNDRLGFITFCPSNLGTTLRASVHAKIPMLASLPNFKEICEKH
GIQPRGTHGEHTESVGGIYDLSNKRRLGLTELDAVTEMHSGVRALLELEV
MLQEYNKGAPEGVMPVEPLTYLAKLLEGASIEKCYTRKYLTPEIIKKYDG
KRTTHGATLAHMIRNGAYNNRSICPRTGEAECYSTFIDYLDPLICDYHGV
KDSAFKHPAPTFGDLSKLPFGDLDPTGKFIVSTRVRVGRSVEGFLFPTIM
SKTDRIKLEQVISGALKGLTGEHAGTYYPLTDMKEEDRKQLVEDHFLFKN
DDPVLRDAGGYRDWPVGRGIFHNNSKTFLVWVCEEDHMRIISMQQGGNLA
AVYKRLIEGINAIGKSMKFAHSDKYGYITCCPSNLGTSMRASVLLKIPKL
SSQPKKLDEICAKYMLQARGLYGEHTESPDGTYDISNKRRLGLTELQAAH
EMAEGVAKMIEIEKGL
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 chain4woe Chain A 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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PDB4woe The Substrate-free and -bound Crystal Structures of the Duplicated Taurocyamine Kinase from the Human Parasite Schistosoma mansoni.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		S119 R121 R123 H182 M230 R277 S279 V280 H281 R305 E310 D320
Binding residue
(residue number reindexed from 1)		S119 R121 R123 H182 M230 R277 S279 V280 H281 R305 E310 D320
Annotation score5
Binding affinityMOAD: Kd=3.8uM
Enzymatic activity
Catalytic site (original residue number in PDB) R486 E585 R589 C631 S633 R640 R669 E674
Catalytic site (residue number reindexed from 1) R486 E585 R589 C631 S633 R640 R669 E674
Enzyme Commision number 2.7.3.4: taurocyamine kinase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004111 creatine kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0016491 oxidoreductase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0046872 metal ion binding
GO:0050324 taurocyamine kinase activity
Biological Process
GO:0016310 phosphorylation
GO:0046314 phosphocreatine biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4woe, PDBe:4woe, PDBj:4woe
PDBsum4woe
PubMed25837252
UniProtP16641|KTRC_SCHMA Taurocyamine kinase (Gene Name=Smp_194770)

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