Structure of PDB 5cyp Chain B Binding Site BS02

Receptor Information
>5cyp Chain B (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KQGFEFNIMVVGQSGLGKSTLINTLFKRIPKTIEIKSITHDIEKGVRMKL
TVIDTPGFGDHINNENCWQPIMKFINDQYEKYLQEEVNINRKKRIPDTRV
HCCLYFIPATGHSLRPLDIEFMKRLSKVVNIVPVIAKADTLTLEERVHFK
QRITADLLSNGIDVYPQKEFDEDSEDRLVNEKFREMIPFAVVGEFAYLRD
LLIRTHMQNIKDITSSIHFEAYRVKRL
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 chain5cyp Chain B Residue 301 [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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PDB5cyp A complete compendium of crystal structures for the human SEPT3 subgroup reveals functional plasticity at a specific septin interface
Resolution2.893 Å
Binding residue
(original residue number in PDB)		G33 G35 K36 S37 T38 T64 K170 D172 V225 G226
Binding residue
(residue number reindexed from 1)		G15 G17 K18 S19 T20 T32 K137 D139 V192 G193
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:5cyp, PDBe:5cyp, PDBj:5cyp
PDBsum5cyp
PubMed
UniProtQ9UHD8|SEPT9_HUMAN Septin-9 (Gene Name=SEPTIN9)

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