Structure of PDB 6k7s Chain B Binding Site BS01

Receptor Information
>6k7s Chain B (length=286) Species: 6689 (Penaeus vannamei) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRHDEYQYLDLIRQIMRTGNRKGTGTGTISMFGAQMRYSLRDGIFPLLTT
KRVFWRGVAEELLWFVRGSTNAKELQEKDIHIWDGNSSKEFLNKMGFHDR
EEGDLGPVYGFQWRHFGAPYADMHTDYTGQGVDQLQQVIDTIKNNPDDRR
IIMCAWNPVDVPKMALPPCHCLCQFYVANGELSCQLYQRSADMGLGVPFN
IASYALLTYMIAHVTDLKPGDFVHTLGDAHVYSNHCEALEEQLKREPRPF
PSLKIKRKVENISDFKFEDFELDGYKPHPKIKMEMA
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 chain6k7s 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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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)		R151 R152
Binding residue
(residue number reindexed from 1)		R149 R150
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E63 W85 Y111 C171 R191 D194
Catalytic site (residue number reindexed from 1) E61 W83 Y109 C169 R189 D192
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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