Structure of PDB 3bb1 Chain E Binding Site BS01

Receptor Information
>3bb1 Chain E (length=248) Species: 3888 (Pisum sativum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRGWSGINTFAPATQTKLLELLGNLKQEDVNSLTILVMGKGGVGKSSTVN
SIIGERVVSISPFQSEGPRPVMVSRSRAGFTLNIIDTPGLIEGGYINDMA
LNIIKSFLLDKTIDVLLYVDRLDAYRVDNLDKLVAKAITDSFGKGIWNKA
IVALTHAQFSPPDGLPYDEFFSKRSEALLQVVRSGASLKKASDIPVVLIE
NSGRCNKNDSDEKVLPNGIAWIPHLVQTITEVALNKSESIFVDKNLID
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 chain3bb1 Chain E Residue 281 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3bb1 The GTPase cycle of the chloroplast import receptors Toc33/Toc34: implications from monomeric and dimeric structures.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G49 G51 K52 S53 S54 I67 S68 P69 H163 E210 N211
Binding residue
(residue number reindexed from 1)		G42 G44 K45 S46 S47 I60 S61 P62 H156 E200 N201
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.5.-
Gene Ontology
Molecular Function
GO:0005525 GTP binding
GO:0015450 protein-transporting ATPase activity
Biological Process
GO:0006886 intracellular protein transport
Cellular Component
GO:0009707 chloroplast outer membrane

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3bb1, PDBe:3bb1, PDBj:3bb1
PDBsum3bb1
PubMed18400179
UniProtQ41009|TOC34_PEA Translocase of chloroplast 34 (Gene Name=TOC34)

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