Structure of PDB 7xyj Chain B Binding Site BS02

Receptor Information
>7xyj Chain B (length=279) 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]
EGEHQYLNLVREILERGVKKDDRTGTGTLSIFGPQMRFSLRDDTIPVLTT
KKIFWRGVVEELLWFIRGNTDAKELAKKKIHIWNANGSREFLDSRGLYDR
AEGDLGPVYGFQWRHFGAEYDTCSSDYTGKGIDQLANILKTLRENPDDRR
MIMTAWNPMDLHLMALPPCHMTAQFYVANGELSCQLYQRSGDVGLGVPFN
IASYSLLTHLMASMVGLKPGEFILTLGDAHIYNTHIEVLKKQLCRVPRPF
PKLRILMAPEKIEDFTIDMFYLEGYQPHS
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 chain7xyj Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xyj Structure of WSSV thymidylate synthase in complex with dUMP
Resolution2.275 Å
Binding residue
(original residue number in PDB)		R24 C170 R190 S191 G192 D193 N201 H231 Y233
Binding residue
(residue number reindexed from 1)		R23 C169 R189 S190 G191 D192 N200 H230 Y232
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xyj, PDBe:7xyj, PDBj:7xyj
PDBsum7xyj
PubMed
UniProtQ77J90

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