Structure of PDB 3b1x Chain A Binding Site BS01

Receptor Information
>3b1x Chain A (length=259) Species: 264199 (Streptococcus thermophilus LMG 18311) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MTEIALIGNPNSGKTSLFNLITGHNQRVGNWPGVTVERKSGLVKKNKDLE
IQDLPGIYSMSPYSPAEKVARDYLLSQRADSILNVVDATNLERNLYLTTQ
LIETGIPVTIALNMIDVLDGQGKKINVDKLSYHLGVPVVATSALKQTGVD
QVVKKAAHTTTSTVGDLAFPIYDDRLEAAISQILEVLGNSVPQRSARFYA
IKLFEQDSLVEAELDLSQFQRKEIEDIIRITEEIFTEDAESIVINERYAF
IERVCQMAE
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 chain3b1x Chain A Residue 300 [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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PDB3b1x A suite of Switch I and Switch II mutant structures from the G-protein domain of FeoB
Resolution2.61 Å
Binding residue
(original residue number in PDB)		N11 G13 K14 T15 S16 V28 G29 N30 G33 T35 G56 N113 M114 D116 V117 S142 A143 L144
Binding residue
(residue number reindexed from 1)		N11 G13 K14 T15 S16 V28 G29 N30 G33 T35 G56 N113 M114 D116 V117 S142 A143 L144
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:3b1x, PDBe:3b1x, PDBj:3b1x
PDBsum3b1x
PubMed22101824
UniProtQ5M586

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