Structure of PDB 7xyk Chain A Binding Site BS02

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 IDD16
InChIInChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
InChIKeyIVTVGDXNLFLDRM-HNNXBMFYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c3sc(N(C)Cc2ccc1NC(=NC(=O)c1c2)C)cc3)NC(C(=O)O)CCC(=O)O
CACTVS 3.370CN(Cc1ccc2NC(=NC(=O)c2c1)C)c3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.370CN(Cc1ccc2NC(=NC(=O)c2c1)C)c3sc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 1.7.6CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3)C(=O)NC(CCC(=O)O)C(=O)O
FormulaC21 H22 N4 O6 S
NameTOMUDEX;
ZD1694;
Raltitrexed
ChEMBLCHEMBL225071
DrugBankDB00293
ZINCZINC000003832372
PDB chain7xyk Chain A Residue 302 [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)		I83 W84 D193 L196 G197 F200 M285 M287
Binding residue
(residue number reindexed from 1)		I84 W85 D194 L197 G198 F201 M286 M288
Annotation score1
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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