Structure of PDB 4j75 Chain A Binding Site BS01

Receptor Information
>4j75 Chain A (length=374) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GINYNKLIKEFGCSKITENHIKRIEKLTNSKAHHFIRRGIFFSHRDLDFL
LNYYEQHKCFYIYTGRGPSSLSMHLGHLIPFYFCKYLQEAFNVPLVIQLS
DDEKYLFNQNYSLEYINTLTNENVKDIISVGLNPELTFIFKNTEYAGYLY
PTVLSIHKKTTLNQSMNVFGFNHSDNIGKISYPSFQIAPCFSQCFPNFLG
KNIPCLVPQGIDQDPYFRLSRDIAVKMALHKPVVVHSVFMPGLQGVNSKM
SSDHNNSVIFLTDTPEQIKNKINKYAFSGGGTTIQEHREKGGNLDKDISY
QYLRYLLEDDNKLNEIGEKYKKGEMLSGEIKKILIDVLTELVLKHQEKKK
SLTDEEISYFFDPNKPSLQKFKNM
Ligand information
Ligand IDTYM
InChIInChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1
InChIKeyIFQVDHDRFCKAAW-SQIXAUHQSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[CH](Cc1c[nH]c2ccccc12)C(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)CC(C(=O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N
ACDLabs 10.04O=C(OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)Cc5c4ccccc4nc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N
CACTVS 3.341N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O[P@@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45
FormulaC21 H24 N7 O8 P
NameTRYPTOPHANYL-5'AMP
ChEMBL
DrugBankDB01831
ZINCZINC000016051386
PDB chain4j75 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4j75 Crystal structures of Plasmodium falciparum cytosolic tryptophanyl-tRNA synthetase and its potential as a target for structure-guided drug design.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y306 T307 G308 R309 G310 G319 P323 Q341 E346 K347 Q429 G453 D455 Q456 F460 F482 M483 K492 M493
Binding residue
(residue number reindexed from 1)		Y63 T64 G65 R66 G67 G76 P80 Q98 E103 K104 Q186 G210 D212 Q213 F217 F239 M240 K249 M250
Annotation score2
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:0006418 tRNA aminoacylation for protein translation
GO:0006436 tryptophanyl-tRNA aminoacylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4j75, PDBe:4j75, PDBj:4j75
PDBsum4j75
PubMed23665145
UniProtQ8IDW3

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