Structure of PDB 4kva Chain B Binding Site BS01

Receptor Information
>4kva Chain B (length=258) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FVFNILCVGETGIGKSTLLETLFNQKFDFSPKLKAVTYDLKEANVKLKLT
VVETCGYGDQNKENNIKPVVDYIDNQFENYLQEELKMKRSMQAFHDTRVH
VCLYFIAPTGHSLKSIDLVAMKKLENKVNVIPVIAKSDTITKSELQKFKA
RILSEIQSNEIGIYQFPTDDEAVSETNSVMNQHIPFAVVGSSEEVKINGK
TVRVRQYPWGSVQVENENHCDFVRLREMLLRVNMEDLRERTHGVHYETYR
RQRLIEMG
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[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=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain4kva Chain B Residue 500 [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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PDB4kva Crystal Structure of a Schistosoma mansoni Septin Reveals the Phenomenon of Strand Slippage in Septins Dependent on the Nature of the Bound Nucleotide.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		T50 G51 G53 K54 S55 T56 K184 D186 V237 G238 R253
Binding residue
(residue number reindexed from 1)		T11 G12 G14 K15 S16 T17 K136 D138 V189 G190 R205
Annotation score4
Binding affinityMOAD: Kd=0.000115M
PDBbind-CN: -logKd/Ki=3.94,Kd=115uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0019003 GDP binding
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
GO:0046982 protein heterodimerization activity
GO:0060090 molecular adaptor activity
Biological Process
GO:0051260 protein homooligomerization
GO:0061640 cytoskeleton-dependent cytokinesis
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005940 septin ring
GO:0015630 microtubule cytoskeleton
GO:0031105 septin complex
GO:0031982 vesicle
GO:0032153 cell division site

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4kva, PDBe:4kva, PDBj:4kva
PDBsum4kva
PubMed24464615
UniProtA0A3Q0KDV9|SEP10_SCHMA Septin-10 (Gene Name=SEPT10)

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