Structure of PDB 1ha3 Chain A Binding Site BS02

Receptor Information
>1ha3 Chain A (length=391) Species: 300852 (Thermus thermophilus HB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GEFIRTKPHVNVGTIGHVDHGKTTLTAALTFVTAAENPNVEVKDYGDIDK
TAHVEYETAKRHYSHVDCPGHADYIKNMITGAAQMDGAILVVSAADGPMP
QTREHILLARQVGVPYIVVFMNKVDMVDDPELLDLVEMEVRDLLNQYEFP
GDEVPVIRGSALLALEQMHRNPKTRRGENEWVDKIWELLDAIDEYIPTPV
RDVDKPFLMPVEDVFTITGRGTVATGRIERGKVKVGDEVEIVGLAPETRK
TVVTGVEMHRKTLQEGIAGDNVGVLLRGVSREEVERGQVLAKPGSITPHT
KFEASVYVLKKEEGGRHTGFFSGYRPQFYFRTTDVTGVVQLPPGVEMVMP
GDNVTFTVELIKPVALEEGLRFAIREGGRTVGAGVVTKILE
Ligand information
Ligand IDMAU
InChIInChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1
InChIKeyNTAHMPNXQOYXSX-WKSONYIQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC[CH](C(=O)NCC=CC=C(C)[CH](OC)[CH](C)[CH]1O[CH](C=CC=CC=C(C)C(=O)C2=C(O)C=CN(C)C2=O)[CH](O)[CH]1O)[C]3(O)O[CH](C=CC=CC)C(C)(C)[CH](O)[CH]3O
CACTVS 3.341CC[C@H](C(=O)NC/C=C/C=C(C)/[C@@H](OC)[C@@H](C)[C@@H]1O[C@H](/C=C/C=C/C=C(C)/C(=O)C2=C(O)C=CN(C)C2=O)[C@H](O)[C@@H]1O)[C@@]3(O)O[C@@H](\C=C\C=C/C)C(C)(C)[C@@H](O)[C@H]3O
ACDLabs 10.04O=C1N(C=CC(O)=C1C(=O)\C(=C\C=C\C=C\C2OC(C(O)C2O)C(C)C(OC)C(=C\C=C\CNC(=O)C(CC)C3(O)OC(\C=C\C=C/C)C(C(O)C3O)(C)C)\C)C)C
OpenEye OEToolkits 1.5.0CCC(C(=O)NCC=CC=C(C)C(C(C)C1C(C(C(O1)C=CC=CC=C(C)C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)C3(C(C(C(C(O3)C=CC=CC)(C)C)O)O)O
OpenEye OEToolkits 1.5.0CC[C@H](C(=O)NC\C=C\C=C(/C)\[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)\C=C\C=C\C=C(/C)\C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)\C=C\C=C/C)(C)C)O)O)O
FormulaC44 H62 N2 O12
NameN-METHYL KIRROMYCIN;
AURODOX;
1-METHYLMOCIMYCIN;
ANTIBIOTIC X-5108;
GOLDINODOX;
GOLDINOMYCIN
ChEMBLCHEMBL3221419
DrugBankDB04124
ZINC
PDB chain1ha3 Chain A Residue 408 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ha3 Conformational Change of Elongation Factor TU Induced by Antibiotic Binding: Crystal Structure of the Complex between EF-TU:Gdp and Aurodox
Resolution2.0 Å
Binding residue
(original residue number in PDB)		I93 L121 R124 Q125 V126 Y161 E162 E327 R385 F386 A387 T394 A397
Binding residue
(residue number reindexed from 1)		I79 L107 R110 Q111 V112 Y147 E148 E313 R371 F372 A373 T380 A383
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D21 K24 T25 H85
Catalytic site (residue number reindexed from 1) D19 K22 T23 H71
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:1ha3, PDBe:1ha3, PDBj:1ha3
PDBsum1ha3
PubMed11278992
UniProtQ5SHN6|EFTU1_THET8 Elongation factor Tu-A (Gene Name=tufA)

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