Structure of PDB 3hrk Chain A Binding Site BS01

Receptor Information
>3hrk Chain A (length=416) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEELY
IRKAGEEITEQMFNFITKGGHRVALRPEMTPSLARLLLGKGRSLLLPAKW
YSIPQCWRYEAITRGRRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSL
GLSSKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEKIPREEVE
AQLAVLGLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVE
AYGYGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTT
YGSPTPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPH
ALAVLRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERG
EVQVKMLFAVPLDRLV
Ligand information
Ligand IDHAM
InChIInChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/t8-,9+,11+,12+,15+/m0/s1
InChIKeyXTFBSLZFYLGYAT-OPYVMVOTSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)C[C@@H](C(=O)O[P@](=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)[NH3+]
OpenEye OEToolkits 1.5.0c1c(nc[nH]1)CC(C(=O)OP(=O)([O-])OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)[NH3+]
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]([O-])(=O)OC(=O)[CH]([NH3+])Cc4c[nH]cn4)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P]([O-])(=O)OC(=O)[C@@H]([NH3+])Cc4c[nH]cn4)[C@@H](O)[C@H]3O
ACDLabs 10.04[O-]P(=O)(OC(=O)C([NH3+])Cc1ncnc1)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
FormulaC16 H21 N8 O8 P
NameHISTIDYL-ADENOSINE MONOPHOSPHATE
ChEMBL
DrugBankDB04201
ZINCZINC000031976542
PDB chain3hrk Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hrk Crystal structures of trypanosomal histidyl-tRNA synthetase illuminate differences between eukaryotic and prokaryotic homologs.
Resolution3.05 Å
Binding residue
(original residue number in PDB)		E126 T128 R156 E158 R164 R165 H168 Q170 D174 R314 L316 Y318 Y319 A335 L336 C337 G359 F360 G361 G363 C365
Binding residue
(residue number reindexed from 1)		E78 T80 R108 E110 R116 R117 H120 Q122 D126 R266 L268 Y270 Y271 A287 L288 C289 G311 F312 G313 G315 C317
Annotation score3
Enzymatic activity
Enzyme Commision number 6.1.1.21: histidine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0004821 histidine-tRNA ligase activity
GO:0005524 ATP binding
GO:0016874 ligase activity
Biological Process
GO:0006427 histidyl-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:3hrk, PDBe:3hrk, PDBj:3hrk
PDBsum3hrk
PubMed20132829
UniProtQ4DA54

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