Structure of PDB 6k7s Chain A Binding Site BS02

Receptor Information
>6k7s Chain A (length=278) Species: 6689 (Penaeus vannamei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRHDEYQYLDLIRQIMRTGNRKGDRTGTGTISMFGAQMRYSLRDGIFPLL
TTKRVFWRGVAEELLWFVRGSTNAKELQEKDIHIWDGNSSREEGDLGPVY
GFQWRHFGAPYADMHTDYTGQGVDQLQQVIDTIKNNPDDRRIIMCAWNPV
DVPKMALPPCHCLCQFYVANGELSCQLYQRSADMGLGVPFNIASYALLTY
MIAHVTDLKPGDFVHTLGDAHVYSNHCEALEEQLKREPRPFPSLKIKRKV
ENISDFKFEDFELDGYKPHPKIKMEMAV
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 chain6k7s 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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PDB6k7s Structural analysis of a shrimp thymidylate synthase reveals species-specific interactions with dUMP and raltitrexed.
Resolution1.56 Å
Binding residue
(original residue number in PDB)		F56 I84 D194 L197 G198 F201 Y234 M287 A288
Binding residue
(residue number reindexed from 1)		F56 I84 D183 L186 G187 F190 Y223 M276 A277
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E63 W85 Y111 C171 R191 D194
Catalytic site (residue number reindexed from 1) E63 W85 Y100 C160 R180 D183
Enzyme Commision number 2.1.1.45: thymidylate synthase.
Gene Ontology
Molecular Function
GO:0004799 thymidylate synthase activity
GO:0016741 transferase activity, transferring one-carbon groups
Biological Process
GO:0006231 dTMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6k7s, PDBe:6k7s, PDBj:6k7s
PDBsum6k7s
PubMed
UniProtA0A423U5Z1

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