Structure of PDB 5i49 Chain A Binding Site BS02

Receptor Information
>5i49 Chain A (length=471) Species: 5691 (Trypanosoma brucei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VRLYSCDACPHAVFTTHAALLAHAEEHHADLLPDHARLRRIAQKLNPVWN
RALNARRNTITSWGKKIFHVAAQRDAGESKMQEAHRARAQLECVVRRWHD
KARVFIFGSSVAMGVWDGTADIDFAVVDVDAMERGSWPPLEKNAVRSITE
LLRRVGFSFVNLEPISHARVPIIKHHASSPDVVARSIRFILNGPATREDR
LLLEGSVRDAVGPTGVQQVWWNRTSDMMSATLESTTAAVRAAMCSPALAS
ASLRTKVQPAHDECRPELYNIDFDLSFRAFGIRNSTLLRKYLLSHPCARP
GAIVLKDWSKTSGVNNSVNGYFTSYAINIMWIYYLVQKGYVPYVDPLEIP
ESLVNYTDFDPRYTPMIDPEITNTEREELYKAAGDMLVGFFYFYSFEFDW
GHNVISLNRPGITTKRMLGWHVEDVHPTRYELCIEDPYEENLNLGRHIGV
TKSLRVRTELYRGLLSLLKEG
Ligand information
Ligand ID2KH
InChIInChI=1S/C9H16N3O14P3/c13-5-1-2-12(9(16)10-5)8-7(15)6(14)4(25-8)3-24-27(17,18)11-28(19,20)26-29(21,22)23/h1-2,4,6-8,14-15H,3H2,(H,10,13,16)(H2,21,22,23)(H3,11,17,18,19,20)/t4-,6-,7-,8-/m1/s1
InChIKeyOZIBFYOFLVBDIY-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.385O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)N[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(NP(=O)(O)OP(=O)(O)O)O)O)O
FormulaC9 H16 N3 O14 P3
Name5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]uridine
ChEMBL
DrugBank
ZINCZINC000098208190
PDB chain5i49 Chain A Residue 702 [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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PDB5i49 RNA Editing TUTase 1: structural foundation of substrate recognition, complex interactions and drug targeting.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		F479 G480 N483 S484 K505 K509 S523 Y524
Binding residue
(residue number reindexed from 1)		F280 G281 N284 S285 K306 K310 S324 Y325
Annotation score2
Enzymatic activity
Enzyme Commision number 2.7.7.52: RNA uridylyltransferase.
External links
PDB RCSB:5i49, PDBe:5i49, PDBj:5i49
PDBsum5i49
PubMed27744351
UniProtQ8WQX5|TUT1_TRYBB Terminal uridylyltransferase 1 (Gene Name=KRET1)

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