Structure of PDB 2aaz Chain I Binding Site BS01

Receptor Information
>2aaz Chain I (length=299) Species: 5207 (Cryptococcus neoformans) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PDHEEYQYLDLIRRIINVGEVRPDRTGTGTVALFAPPSFRFSLADNTLPL
LTTKRVFLRGVIAELLWFVSGCTDAKMLSSQGVGIWDGNGSKEFLEKVGL
GHRREGDLGPVYGFQWRHFGAEYTDADGDYKGKGVDQLQRVIDTIKNNPT
DRRIILSAWNPKDLPLMALPPCHMFCQFFVSLPPPGSKPKLSCLMYQRSC
DLGLGVPFNIASYALLTHMIALITDTEPHEFILQMGDAHVYRDHVEPLKT
QLEREPRDFPKLKWARSKEEIGDIDGFKVEDFVVEGYKPWGKIDMKMSA
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 chain2aaz Chain I Residue 350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2aaz The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		R40 C187 H188 Q215 R216 S217 D219 N227 H257 Y259
Binding residue
(residue number reindexed from 1)		R25 C172 H173 Q197 R198 S199 D201 N209 H239 Y241
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) E79 W101 Y127 C187 R216 D219
Catalytic site (residue number reindexed from 1) E64 W86 Y112 C172 R198 D201
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:0006235 dTTP biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0032259 methylation
Cellular Component
GO:0005739 mitochondrion
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2aaz, PDBe:2aaz, PDBj:2aaz
PDBsum2aaz
PubMed16204883
UniProtP0CS12|TYSY_CRYNJ Thymidylate synthase (Gene Name=TMP1)

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