Structure of PDB 7cca Chain A Binding Site BS01

Receptor Information
>7cca Chain A (length=289) 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]
MEGEHQYLNLVREILERGVKKDDRTGTGTLSIFGPQMRFSLRDDTIPVLT
TKKIFWRGVVEELLWFIRGNTDAKELAKKKIHIWNANGSREFLDSRGLYD
RAEGDLGPVYGFQWRHFGAEYDTCSSDYTGKGIDQLANILKTLRENPDDR
RMIMTAWNPMDLHLMALPPCHMTAQFYVANGELSCQLYQRSGDVGLGVPF
NIASYSLLTHLMASMVGLKPGEFILTLGDAHIYNTHIEVLKKQLCRVPRP
FPKLRILMAPEKIEDFTIDMFYLEGYQPHSGNLQMKMAV
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 chain7cca 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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PDB7cca Structure analysis of thymidylate synthase from white spot syndrome virus reveals WSSV-specific structural elements.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		R24 C170 H171 R190 S191 D193 N201 H231 Y233
Binding residue
(residue number reindexed from 1)		R24 C170 H171 R190 S191 D193 N201 H231 Y233
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E62 W84 Y110 C170 R190 D193
Catalytic site (residue number reindexed from 1) E62 W84 Y110 C170 R190 D193
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
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:7cca, PDBe:7cca, PDBj:7cca
PDBsum7cca
PubMed33197475
UniProtQ77J90

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