Structure of PDB 6jik Chain A Binding Site BS01

Receptor Information
>6jik Chain A (length=182) Species: 41122 (Aspergillus fumigatus var. fumigatus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EIRRKLVIVGDGACGKTCLLIVNSKGTFPEVYVPTVFENYVADVEVDGKH
VELALWDTAGQEDYDRLRPLSYPDSHVILICFAIDSPDSLDNVQEKWISE
VLHFCQGLPIILVGCKKDLRHDPKTIEELHKTSQKPVTPEQGEEVRKKIG
AYKYLECSARTNEGVREVFEAATRAALLTKTH
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 chain6jik Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6jik Aspergillus fumigatus Rho1 gSGTP complex
Resolution2.35 Å
Binding residue
(original residue number in PDB)		A15 C16 G17 K18 T19 C20 F30 Y34 P36 T37 G62 K118 D120 L121 S160 A161 R162
Binding residue
(residue number reindexed from 1)		A13 C14 G15 K16 T17 C18 F28 Y32 P34 T35 G60 K116 D118 L119 S158 A159 R160
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding
GO:0046872 metal ion binding
Biological Process
GO:0007264 small GTPase-mediated signal transduction
GO:0043936 asexual sporulation resulting in formation of a cellular spore
Cellular Component
GO:0000148 1,3-beta-D-glucan synthase complex
GO:0001411 hyphal tip

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6jik, PDBe:6jik, PDBj:6jik
PDBsum6jik
PubMed
UniProtA0A068C8U8

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