Structure of PDB 3doe Chain A Binding Site BS01

Receptor Information
>3doe Chain A (length=189) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLLTILKKMKQKERELRLLMLGLDNAGKTTILKKFNGEDIDTISPTLGFN
IKTLEHRGFKLNIWDVGGQKSLRSYWRNYFESTDGLIWVVDSADRQRMQD
CQRELQSLLVEERLAGATLLIFANKQDLPGALSSNAIREVLELDSIRSHH
WCIQGCSAVTGENLLPGIDWLLDDISSRIFTADLEHHHH
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain3doe Chain A Residue 201 [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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PDB3doe Crystal structure of the ARL2-GTP-BART complex reveals a novel recognition and binding mode of small GTPase with effector
Resolution2.25 Å
Binding residue
(original residue number in PDB)		D25 N26 G28 K29 T30 T31 P46 T47 N125 K126 D128 S158 A159 V160
Binding residue
(residue number reindexed from 1)		D24 N25 G27 K28 T29 T30 P45 T46 N124 K125 D127 S157 A158 V159
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) Q70
Catalytic site (residue number reindexed from 1) Q69
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003924 GTPase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0019003 GDP binding
Biological Process
GO:0006110 regulation of glycolytic process
GO:0006457 protein folding
GO:0007098 centrosome cycle
GO:0010811 positive regulation of cell-substrate adhesion
GO:0031113 regulation of microtubule polymerization
GO:0031116 positive regulation of microtubule polymerization
GO:0034260 negative regulation of GTPase activity
GO:0051457 maintenance of protein location in nucleus
GO:0070830 bicellular tight junction assembly
GO:1903715 regulation of aerobic respiration
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005730 nucleolus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005758 mitochondrial intermembrane space
GO:0005759 mitochondrial matrix
GO:0005794 Golgi apparatus
GO:0005813 centrosome
GO:0005829 cytosol
GO:0005856 cytoskeleton
GO:0005925 focal adhesion
GO:0005929 cilium
GO:0015630 microtubule cytoskeleton
GO:0016328 lateral plasma membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3doe, PDBe:3doe, PDBj:3doe
PDBsum3doe
PubMed19368893
UniProtP36404|ARL2_HUMAN ADP-ribosylation factor-like protein 2 (Gene Name=ARL2)

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