Structure of PDB 5irr Chain B Binding Site BS03

Receptor Information
>5irr Chain B (length=281) Species: 3055 (Chlamydomonas reinhardtii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIWKKKYIKLIVVGDSGLGKTTLIKSLISIPGERLQVHDGSYTPTEQFRR
DPESLSSTVSWRDEEDRVIWVYKIQDTPGYGDELDVFRNLKMVQDYIESQ
NRKWLELEQARIEDPRVDLCIFCIPPHRLRPIDLKYMFELGKHVPVVPVV
TKADTMTIREANTYRTEVANRIANPMVPGIHDKINIFKFERDTLERAGVQ
DHATPHPPFLVIASNDISEELAAAEPPLFWPERRYPWGTAEAFNKEHSDL
LAVRALLMKEALEEISKTKRARYEAWRRTTL
Ligand information
Ligand IDGSP
InChIInChI=1S/C10H16N5O13P3S/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(26-9)1-25-29(19,20)27-30(21,22)28-31(23,24)32/h2-3,5-6,9,16-17H,1H2,(H,19,20)(H,21,22)(H2,23,24,32)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXOFLBQFBSOEHOG-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=S)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=S)[CH](O)[CH]3O
ACDLabs 10.04S=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O13 P3 S
Name5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE
ChEMBLCHEMBL1204628
DrugBankDB01864
ZINCZINC000008217391
PDB chain5irr Chain B Residue 402 [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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PDB5irr Filaments and fingers: Novel structural aspects of the single septin from Chlamydomonas reinhardtii.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		S119 G120 G122 K123 T124 T125 H141 Y145 T146 G182 K263 D265 A324 R344
Binding residue
(residue number reindexed from 1)		S16 G17 G19 K20 T21 T22 H38 Y42 T43 G79 K152 D154 A213 R233
Annotation score1
Binding affinityMOAD: Kd=5.4uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:5irr, PDBe:5irr, PDBj:5irr
PDBsum5irr
PubMed28476887
UniProtA8IYS5

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