Structure of PDB 3fhj Chain B Binding Site BS03

Receptor Information
>3fhj Chain B (length=291) Species: 1422 (Geobacillus stearothermophilus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKTIFSGIQTIGNYIGALRQFVELQHEYNCYFCIVDQHAITVWQDPHELR
QNIRRLAALYLAVGIDPTQATLFIQSEVPAHAQAAWMLQCIVYIGELERM
TQVSAGLLTYPPLMAADILLYNTDIVPVGEDQKQHIELTRDLAERFNKRY
FTIPERIMSLVDPTKKMSKSDPNPKAYITLLDDAKTIEKKIKSSEGTIRY
PGISNLLNIYSTLSGQSIEELERQYEGKGYGVFKADLAQVVIETLRPIQE
RYHHWMESEELDRVLDEGAEKANRVASEMVRKMEQAMGLGR
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain3fhj Chain B Residue 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3fhj Independent saturation of three TrpRS subsites generates a partially assembled state similar to those observed in molecular simulations.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		G17 N18 G21
Binding residue
(residue number reindexed from 1)		G12 N13 G16
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) K192 K195
Catalytic site (residue number reindexed from 1) K166 K169
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:3fhj, PDBe:3fhj, PDBj:3fhj
PDBsum3fhj
PubMed19174517
UniProtP00953|SYW_GEOSE Tryptophan--tRNA ligase (Gene Name=trpS)

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