Structure of PDB 3a58 Chain B Binding Site BS01

Receptor Information
>3a58 Chain B (length=178) Species: 4932 (Saccharomyces cerevisiae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SIRRKLVIVGDGACGKTCLLIVNSKGQFPEVYVPTVFENYVADVEVDGRR
VELALWDTAGQEDYDRLRPLSYPDSNVVLICFSIDLPDSLENVQEKWIAE
VLHFCQGVPIILVGCKVDLRNDPQTIEQLRQEGQQPVTSQEGQSVADQIG
ATGYYECSAKTGYGVREVFEAATRASLM
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 chain3a58 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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PDB3a58 Structural basis for the Rho- and phosphoinositide-dependent localization of the exocyst subunit Sec3
Resolution2.6 Å
Binding residue
(original residue number in PDB)		A20 G22 K23 T24 C25 F35 E37 Y39 T42 G67 K123 D125 S165 K167
Binding residue
(residue number reindexed from 1)		A13 G15 K16 T17 C18 F28 E30 Y32 T35 G60 K116 D118 S158 K160
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0008047 enzyme activator activity
GO:0016787 hydrolase activity
GO:0019901 protein kinase binding
GO:0031681 G-protein beta-subunit binding
Biological Process
GO:0006075 (1->3)-beta-D-glucan biosynthetic process
GO:0007015 actin filament organization
GO:0007117 budding cell bud growth
GO:0007165 signal transduction
GO:0007264 small GTPase-mediated signal transduction
GO:0008361 regulation of cell size
GO:0009272 fungal-type cell wall biogenesis
GO:0030036 actin cytoskeleton organization
GO:0030476 ascospore wall assembly
GO:0032186 cellular bud neck septin ring organization
GO:0032880 regulation of protein localization
GO:0032889 regulation of vacuole fusion, non-autophagic
GO:0032956 regulation of actin cytoskeleton organization
GO:0045807 positive regulation of endocytosis
GO:0060178 regulation of exocyst localization
GO:0060237 regulation of fungal-type cell wall organization
GO:0090037 positive regulation of protein kinase C signaling
GO:0090334 regulation of cell wall (1->3)-beta-D-glucan biosynthetic process
GO:1903395 regulation of secondary cell septum biogenesis
GO:1903501 positive regulation of mitotic actomyosin contractile ring assembly
Cellular Component
GO:0000131 incipient cellular bud site
GO:0000148 1,3-beta-D-glucan synthase complex
GO:0000329 fungal-type vacuole membrane
GO:0005739 mitochondrion
GO:0005741 mitochondrial outer membrane
GO:0005768 endosome
GO:0005777 peroxisome
GO:0005778 peroxisomal membrane
GO:0005783 endoplasmic reticulum
GO:0005794 Golgi apparatus
GO:0005829 cytosol
GO:0005886 plasma membrane
GO:0005933 cellular bud
GO:0005934 cellular bud tip
GO:0005935 cellular bud neck
GO:0009277 fungal-type cell wall
GO:0010008 endosome membrane
GO:0016020 membrane
GO:0031160 spore wall
GO:0043332 mating projection tip
GO:0071944 cell periphery

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:3a58, PDBe:3a58, PDBj:3a58
PDBsum3a58
PubMed20062059
UniProtP06780|RHO1_YEAST GTP-binding protein RHO1 (Gene Name=RHO1)

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