Structure of PDB 7xyk Chain A Binding Site BS01

Receptor Information
>7xyk Chain A (length=290) Species: 654913 (Shrimp white spot syndrome virus (isolate Tongan)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMEGEHQYLNLVREILERGVKKDDRTGTGTLSIFGPQMRFSLRDDTIPVL
TTKKIFWRGVVEELLWFIRGNTDAKELAKKKIHIWNANGSREFLDSRGLY
DRAEGDLGPVYGFQWRHFGAEYDTCSSDYTGKGIDQLANILKTLRENPDD
RRMIMTAWNPMDLHLMALPPCHMTAQFYVANGELSCQLYQRSGDVGLGVP
FNIASYSLLTHLMASMVGLKPGEFILTLGDAHIYNTHIEVLKKQLCRVPR
PFPKLRILMAPEKIEDFTIDMFYLEGYQPHSGNLQMKMAV
Ligand information
Ligand IDUMP
InChIInChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyJSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
FormulaC9 H13 N2 O8 P
Name2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP
ChEMBLCHEMBL211312
DrugBankDB03800
ZINCZINC000004228260
PDB chain7xyk Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xyk Structure of WSSV thymidylate synthase in complex with dUMP and raltitrexed
Resolution1.433 Å
Binding residue
(original residue number in PDB)		R24 C170 R190 S191 D193 N201 H231 Y233
Binding residue
(residue number reindexed from 1)		R25 C171 R191 S192 D194 N202 H232 Y234
Annotation score3
Enzymatic activity
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0008168 methyltransferase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
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:7xyk, PDBe:7xyk, PDBj:7xyk
PDBsum7xyk
PubMed
UniProtQ77J90

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