Structure of PDB 4m9q Chain C Binding Site BS01

Receptor Information
>4m9q Chain C (length=191) Species: 3055 (Chlamydomonas reinhardtii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPRKITIALLGLDNAGKTTLLNSIQGERDTTPTFGFNSTTLNEGKYKIEV
FDLGGGKNIRGVWKKYLAEVHAIVYVVDAADPGRFEESKMTMAEVLENQF
MRDKPICIFANKQDLPTAAPAAEVVKGLGLATCRNSHNVFPCTAKMPAGQ
DVDHRLRDGLKWLVGTVDREFGRLDPRVQTEAEEVRQEEAR
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 chain4m9q Chain C 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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PDB4m9q Structural insights into the small G-protein Arl13B and implications for Joubert syndrome.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		D28 N29 G31 K32 T33 T34 T47 T50 G72 N128 K129 D131 T160 A161 K162
Binding residue
(residue number reindexed from 1)		D13 N14 G16 K17 T18 T19 T30 T33 G55 N111 K112 D114 T143 A144 K145
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) G73
Catalytic site (residue number reindexed from 1) G56
Enzyme Commision number 3.6.5.2: small monomeric GTPase.
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005525 GTP binding

View graph for
Molecular Function
External links
PDB RCSB:4m9q, PDBe:4m9q, PDBj:4m9q
PDBsum4m9q
PubMed24168557
UniProtA8INQ0|ARL13_CHLRE ADP-ribosylation factor-like protein 13B (Gene Name=ARL13)

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