Structure of PDB 6rlu Chain B Binding Site BS01

Receptor Information
>6rlu Chain B (length=461) Species: 31285 (Trypanosoma brucei gambiense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVLDIQLFRDETGANIIRESQRRRFADPDIVDAIIEADKKWRRTQFLTEA
SKKLINICSKAVGAKKKAKEADGDTSEIPPQVKEAYENGTLKGEQVEQLC
VLQLKQLSKDLSDQVAGLAKEAQQLEEERDKLMLNVGNILHESVPIAQDE
ETGNTVVRTFGNTTKRAKLNHVSIMERLGMMDTSKAVTSMAGGRSYVLKG
GLVQLQVALVSYSLDFLVKRGYTPFYPPFFLNRDVMGEVAQLSQFDEELY
QVSGDKKYLIATSEMPIAAYHRGRWFTELKEPLKYAGMSTCFRKEAGGRD
TLGIFRVHQFDKIEQFVVCSPRQEESWRHLEDMITTSEEFNKSLGLPYRV
VNICSGALNNAAAKKYDLEAWFPASGAFRELVSCSNCTDYQSQSVNCRYG
PNLRGTAAQNVKEYCHMLNGTLCAITRTMCCICENYQTEEGVVIPDVLRP
YMMGIEMIRFE
Ligand information
Ligand IDFZQ
InChIInChI=1S/C12H19N5O9S/c13-5(3-18)10(21)16-27(23,24)25-4-6-8(19)9(20)11(26-6)17-2-1-7(14)15-12(17)22/h1-2,5-6,8-9,11,18-20H,3-4,13H2,(H,16,21)(H2,14,15,22)/t5-,6+,8+,9+,11+/m0/s1
InChIKeyKLHALWQAANSHJB-DANLAGSESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O
CACTVS 3.385N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N
OpenEye OEToolkits 2.0.6C1=CN(C(=O)N=C1N)C2C(C(C(O2)COS(=O)(=O)NC(=O)C(CO)N)O)O
CACTVS 3.385N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N
FormulaC12 H19 N5 O9 S
Name5'-O-(N-(L-seryl)-sulfamoyl)cytidine
ChEMBL
DrugBank
ZINC
PDB chain6rlu Chain B Residue 510 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rlu Structural Insights into the Binding of Natural Pyrimidine-Based Inhibitors of Class II Aminoacyl-tRNA Synthetases.
Resolution1.88 Å
Binding residue
(original residue number in PDB)		T264 E266 R295 E297 F314 E318 E384 L385 V386 S387 N423 T425 R431
Binding residue
(residue number reindexed from 1)		T262 E264 R293 E295 F310 E314 E380 L381 V382 S383 N419 T421 R427
Annotation score1
Enzymatic activity
Enzyme Commision number 6.1.1.11: serine--tRNA ligase.
Gene Ontology
Molecular Function
GO:0000049 tRNA binding
GO:0000166 nucleotide binding
GO:0004812 aminoacyl-tRNA ligase activity
GO:0004828 serine-tRNA ligase activity
GO:0005524 ATP binding
Biological Process
GO:0006418 tRNA aminoacylation for protein translation
GO:0006434 seryl-tRNA aminoacylation
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6rlu, PDBe:6rlu, PDBj:6rlu
PDBsum6rlu
PubMed31869198
UniProtD0A7P1

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