Structure of PDB 3hrk Chain B Binding Site BS01

Receptor Information
>3hrk Chain B (length=413) Species: 5693 (Trypanosoma cruzi) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETEPVQGCRDFPPEAMRCRRHLFDVFHATAKTFGFEEYDAPVLESEELY
IRKAGEEITEQMFNFITHRVALRPEMTPSLARLLLGKGRSLLLPAKWYSI
PQCWRYEAITRGRRREHYQWNMDIVGVKSVSAEVELVCAACWAMRSLGLS
SKDVGIKVNSRKVLQTVVEQAGVTSDKFAPVCVIVDKMEKIPREEVEAQL
AVLGLEPTVVDAITTTLSLKSIDEIAQRVGEEHEAVKELRQFFEQVEAYG
YGDWVLFDASVVRGLAYYTGIVFEGFDREGKFRALCGGGRYDNLLTTYGS
PTPIPCAGFGFGDCVIVELLQEKRLLPDIPHVVDDVVIPFDESMRPHALA
VLRRLRDAGRSADIILDKKKVVQAFNYADRVGAVRAVLVAPEEWERGEVQ
VKMLFAVPLDRLV
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 B Residue 2 [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 G163 R164 H168 Q170 R314 L316 Y318 Y319 A335 L336 C337 G338 G359 G363
Binding residue
(residue number reindexed from 1)		E75 T77 R105 G112 R113 H117 Q119 R263 L265 Y267 Y268 A284 L285 C286 G287 G308 G312
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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