Structure of PDB 2c78 Chain A Binding Site BS01

Receptor Information
>2c78 Chain A (length=397) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPHVNVGTIGHVDHGKTTLTAALTYVAAAENPNVEVKDYGDIDKAPEERA
RGITINTAHVEYETAKRHYSHVDCPGHADYIKNMITGAAQMDGAILVVSA
ADGPMPQTREHILLARQVGVPYIVVFMNKVDMVDDPELLDLVEMEVRDLL
NQYEFPGDEVPVIRGSALLALEQMHRNPKTRRGENEWVDKIWELLDAIDE
YIPTPVRDVDKPFLMPVEDVFTITGRGTVATGRIERGKVKVGDEVEIVGL
APETRKTVVTGVEMHRKTLQEGIAGDNVGVLLRGVSREEVERGQVLAKPG
SITPHTKFEASVYVLKKEEGGRHTGFFSGYRPQFYFRTTDVTGVVQLPPG
VEMVMPGDNVTFTVELIKPVALEEGLRFAIREGGRTVGAGVVTKILE
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 chain2c78 Chain A Residue 1406 [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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PDB2c78 Structural basis of the action of pulvomycin and GE2270 A on elongation factor Tu.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		V20 D21 G23 K24 T25 T26 Y47 I61 T62 G84 N136 K137 D139 M140 S174 L176
Binding residue
(residue number reindexed from 1)		V12 D13 G15 K16 T17 T18 Y39 I53 T54 G76 N128 K129 D131 M132 S166 L168
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) D21 K24 T25 T62 H85
Catalytic site (residue number reindexed from 1) D13 K16 T17 T54 H77
Enzyme Commision number 3.1.5.1: dGTPase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003746 translation elongation factor activity
GO:0003924 GTPase activity
GO:0005525 GTP binding
Biological Process
GO:0006412 translation
GO:0006414 translational elongation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2c78, PDBe:2c78, PDBj:2c78
PDBsum2c78
PubMed16734421
UniProtQ5SHN6|EFTU1_THET8 Elongation factor Tu-A (Gene Name=tufA)

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