Structure of PDB 2bvn Chain A Binding Site BS02

Receptor Information
>2bvn Chain A (length=372) Species: 511693 (Escherichia coli BL21) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KPHVNVGTIGHVDHGKTTLTAAITTVLAKTYGGEKARGITINTSHVEYDT
PTRHYAHVDCPGHADYVKNMITGAAQMDGAILVVAATDGPMPQTREHILL
GRQVGVPYIIVFLNKCDMVDDEELLELVEMEVRELLSQYDFPGDDTPIVR
GSALKALEGDAEWEAKILELAGFLDSYIPEPERAIDKPFLLPIEDVFSIS
GRGTVVTGRVERGIIKVGEEVEIVGIKETQKSTCTGVEMFRKLLDEGRAG
ENVGVLLRGIKREEIERGQVLAKPGTIKPHTKFESEVYILSKDEGGRHTP
FFKGYRPQFYFRTTDVTGTIELPEGVEMVMPGDNIKMVVTLIHPIAMDDG
LRFAIREGGRTVGAGVVAKVLS
Ligand information
Ligand IDENX
InChIInChI=1S/C33H45Cl2NO11/c1-4-5-13-26(47-33(36)45)29(35)24(38)18-25(39)31(42)30(41)20(3)22(34)12-8-6-10-19(2)11-7-9-14-28(40)46-27-17-21(32(43)44)15-16-23(27)37/h5-14,20-21,23-24,26-27,29-31,37-38,41-42H,4,15-18H2,1-3H3,(H2,36,45)(H,43,44)/b8-6+,11-7+,13-5+,14-9+,19-10+,22-12-/t20-,21+,23+,24-,26-,27-,29+,30-,31-/m1/s1
InChIKeyIWBADCVFZDCUTN-OCXJTLLTSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC\C=C\[C@@H](OC(N)=O)[C@@H](Cl)[C@H](O)CC(=O)[C@@H](O)[C@H](O)[C@H](C)\C(Cl)=C\C=C\C=C(C)\C=C\C=C\C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(O)=O
ACDLabs 10.04O=C(OC1CC(C(=O)O)CCC1O)\C=C\C=C\C(=C\C=C\C=C(/Cl)C(C)C(O)C(O)C(=O)CC(O)C(Cl)C(OC(=O)N)/C=C/CC)C
OpenEye OEToolkits 1.7.5CC/C=C/[C@H]([C@H]([C@@H](CC(=O)[C@H]([C@@H]([C@H](C)/C(=C/C=C/C=C(\C)/C=C/C=C/C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(=O)O)/Cl)O)O)O)Cl)OC(=O)N
CACTVS 3.385CCC=C[CH](OC(N)=O)[CH](Cl)[CH](O)CC(=O)[CH](O)[CH](O)[CH](C)C(Cl)=CC=CC=C(C)C=CC=CC(=O)O[CH]1C[CH](CC[CH]1O)C(O)=O
OpenEye OEToolkits 1.7.5CCC=CC(C(C(CC(=O)C(C(C(C)C(=CC=CC=C(C)C=CC=CC(=O)OC1CC(CCC1O)C(=O)O)Cl)O)O)O)Cl)OC(=O)N
FormulaC33 H45 Cl2 N O11
NameENACYLOXIN IIA
ChEMBL
DrugBank
ZINCZINC000098208838
PDB chain2bvn Chain A Residue 1396 [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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PDB2bvn Enacyloxin Iia Pinpoints a Binding Pocket of Elongation Factor TU for Development of Novel Antibiotics.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R123 Q124 V125 Q159 Y160 L311 K313 D314 E315 Y331 R333 R373 F374 A375
Binding residue
(residue number reindexed from 1)		R102 Q103 V104 Q138 Y139 L290 K292 D293 E294 Y310 R312 R352 F353 A354
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D21 K24 T25 T61 H84
Catalytic site (residue number reindexed from 1) D13 K16 T17 T40 H63
Enzyme Commision number 3.6.1.48: Transferred entry: 3.6.5.3.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003746 translation elongation factor activity
GO:0003924 GTPase activity
GO:0005515 protein binding
GO:0005525 GTP binding
GO:0097216 guanosine tetraphosphate binding
Biological Process
GO:0006412 translation
GO:0006414 translational elongation
GO:0046677 response to antibiotic
Cellular Component
GO:0005737 cytoplasm
GO:0005886 plasma membrane
GO:0032045 guanyl-nucleotide exchange factor complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2bvn, PDBe:2bvn, PDBj:2bvn
PDBsum2bvn
PubMed16257965
UniProtP0CE48|EFTU2_ECOLI Elongation factor Tu 2 (Gene Name=tufB)

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