Structure of PDB 3ftq Chain A Binding Site BS02

Receptor Information
>3ftq Chain A (length=254) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGFEFTLMVVGESGLGKSTLINSLFKIERTVQIEASTVEIEERGVKLRLT
VVDTPGYGDAINCRDCFKTIISYIDEQFERYLHDESGNRRHIIDNRVHCC
FYFISPFGHGLKPLDVAFMKAIHNKVNIVPVIAKADTLTLKERERLKKRI
LDEIEEHSIKIYHLPDAEEDEDFKEQTRLLKASIPFSVVGSNQLIEAKGK
KVRGRLYPWGVVEVENPEHNDFLKLRTMLITHMQDLQEVTQDLHYENFRS
ERLK
Ligand information
Ligand IDGNP
InChIInChI=1S/C10H17N6O13P3/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24)/t3-,5-,6-,9-/m1/s1
InChIKeyUQABYHGXWYXDTK-UUOKFMHZSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N=C(NC2=O)N
OpenEye OEToolkits 1.5.0c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)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)N[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.341NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
FormulaC10 H17 N6 O13 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER
ChEMBLCHEMBL1233085
DrugBankDB02082
ZINCZINC000037868676
PDB chain3ftq Chain A Residue 372 [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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PDB3ftq GTP-induced conformational changes in septins and implications for function
Resolution2.9 Å
Binding residue
(original residue number in PDB)		S46 G49 K50 S51 T52 T78 G104 K183 D185 V240 G241 R256
Binding residue
(residue number reindexed from 1)		S13 G16 K17 S18 T19 T30 G56 K134 D136 V189 G190 R205
Annotation score4
Binding affinityPDBbind-CN: -logKd/Ki=5.33,Kd=4.7uM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0051301 cell division

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3ftq, PDBe:3ftq, PDBj:3ftq
PDBsum3ftq
PubMed19805342
UniProtP42208|SEPT2_MOUSE Septin-2 (Gene Name=Septin2)

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