Structure of PDB 9bht Chain E Binding Site BS01

Receptor Information
>9bht Chain E (length=288) Species: 7719 (Ciona intestinalis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SGHVGFDSLPDQLVNKATNQGFCFNILCIGETGLGKSTLMNTLFNTNFEN
EPQHHNMPGVKLKANTYELQESNVRLKLTIVDSVGFGDQINKEESFKPVV
EYINQQFENYLQEELKICRSLFSYHDTRIHACLYFISPTGHGLKSLDLKT
MKNLDNKVNIIPVIAKADIVSKGELHKFKIKIMNELVTNGVQIYQFPTDD
ETVAEVNASMNTHLPFAVVGSTEEIKLGNKMVKARQYPWGTVQVENENHC
DFVKLREMLVRVNMEDLREKTHTKHYELYRRSKLTEMG
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 chain9bht Chain E Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB9bht Structural Insights into Ciona intestinalis Septins: Complexes Suggest a Mechanism for Nucleotide-dependent Interfacial Cross-talk.
Resolution3.26 Å
Binding residue
(original residue number in PDB)		G59 G61 K62 S63 T64 Q79 K192 V245 G246 R261
Binding residue
(residue number reindexed from 1)		G33 G35 K36 S37 T38 Q53 K166 V219 G220 R235
Annotation score4
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0060090 molecular adaptor activity
Biological Process
GO:0008104 protein localization
GO:0061640 cytoskeleton-dependent cytokinesis
Cellular Component
GO:0005940 septin ring
GO:0015630 microtubule cytoskeleton
GO:0031105 septin complex
GO:0032153 cell division site

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:9bht, PDBe:9bht, PDBj:9bht
PDBsum9bht
PubMed38960133
UniProtF6V5P8

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