Structure of PDB 7cki Chain A Binding Site BS01

Receptor Information
>7cki Chain A (length=326) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTIFSGIQPSGVITIGNYIGALRQFVELQHEYNCYFCIVDQHAITVWQD
PHELRQNIRRLAALYLAVGIDPTQATLFIQSEVPAHAQAAWMLQCIVYIG
ELERMTQFKEKSAGKEAVSAGLLTYPPLMAADILLYNTDIVPVGEDQKQH
IELTRDLAERFNKRYGELFTIPEARIPKVGARIMSLVDPTKKMSKSDPNP
KAYITLLDDAKTIEKKIKSAVTDSEGTIRYDKEAKPGISNLLNIYSTLSG
QSIEELERQYEGKGYGVFKADLAQVVIETLRPIQERYHHWMESEELDRVL
DEGAEKANRVASEMVRKMEQAMGLGR
Ligand information
Ligand ID9E0
InChIInChI=1S/C12H11NO2S/c1-6-7-5-13-8-3-2-4-9(10(7)8)16-11(6)12(14)15/h2-6,11,13H,1H3,(H,14,15)/t6-,11+/m0/s1
InChIKeyDKHFLDXCKWDVMF-UPONEAKYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@@H](Sc2cccc3[nH]cc1c23)C(O)=O
CACTVS 3.385C[CH]1[CH](Sc2cccc3[nH]cc1c23)C(O)=O
OpenEye OEToolkits 2.0.6CC1c2c[nH]c3c2c(ccc3)SC1C(=O)O
OpenEye OEToolkits 2.0.6C[C@H]1c2c[nH]c3c2c(ccc3)S[C@H]1C(=O)O
FormulaC12 H11 N O2 S
Name(5~{S},6~{R})-5-methyl-7-thia-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(12),3,8,10-tetraene-6-carboxylic acid
ChEMBLCHEMBL320316
DrugBank
ZINCZINC000013480036
PDB chain7cki Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7cki Crystal structure of Tryptophanyl-tRNA synthetase from Bacillus stearothermophilus in complex with chuangxinmycin and ATP
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F5 G7 V40 H43 Y125 M129 D132 I133 V141 Q147
Binding residue
(residue number reindexed from 1)		F5 G7 V40 H43 Y125 M129 D132 I133 V141 Q147
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.2: tryptophan--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004830 tryptophan-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006412 translation
GO:0006418 tRNA aminoacylation for protein translation
GO:0006436 tryptophanyl-tRNA aminoacylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7cki, PDBe:7cki, PDBj:7cki
PDBsum7cki
PubMed
UniProtP00953|SYW_GEOSE Tryptophan--tRNA ligase (Gene Name=trpS)

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