Structure of PDB 2aaz Chain B Binding Site BS02
Receptor Information
>2aaz Chain B (length=305) Species:
5207
(Cryptococcus neoformans) [
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RSNPDHEEYQYLDLIRRIINVGEVRPDRTGTGTVALFAPPSFRFSLADNT
LPLLTTKRVFLRGVIAELLWFVSGCTDAKMLSSQGVGIWDGNGSKEFLEK
VGLGHRREGDLGPVYGFQWRHFGAEYTDADGDYKGKGVDQLQRVIDTIKN
NPTDRRIILSAWNPKDLPLMALPPCHMFCQFFVSLPPADSPGSKPKLSCL
MYQRSCDLGLGVPFNIASYALLTHMIALITDTEPHEFILQMGDAHVYRDH
VEPLKTQLEREPRDFPKLKWARSKEEIGDIDGFKVEDFVVEGYKPWGKID
MKMSA
Ligand information
Ligand ID
UMP
InChI
InChI=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
InChIKey
JSRLJPSBLDHEIO-SHYZEUOFSA-N
SMILES
Software
SMILES
ACDLabs 12.01
O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
CACTVS 3.370
O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
CACTVS 3.370
O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.6
C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
Formula
C9 H13 N2 O8 P
Name
2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
DUMP
ChEMBL
CHEMBL211312
DrugBank
DB03800
ZINC
ZINC000004228260
PDB chain
2aaz Chain B Residue 400 [
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Receptor-Ligand Complex Structure
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PDB
2aaz
The structure of Cryptococcus neoformans thymidylate synthase suggests strategies for using target dynamics for species-specific inhibition.
Resolution
2.08 Å
Binding residue
(original residue number in PDB)
R40 C187 Q215 R216 S217 D219 N227 H257 Y259
Binding residue
(residue number reindexed from 1)
R28 C175 Q203 R204 S205 D207 N215 H245 Y247
Annotation score
3
Enzymatic activity
Catalytic site (original residue number in PDB)
E79 W101 Y127 C187 R216 D219
Catalytic site (residue number reindexed from 1)
E67 W89 Y115 C175 R204 D207
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
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Cellular Component
External links
PDB
RCSB:2aaz
,
PDBe:2aaz
,
PDBj:2aaz
PDBsum
2aaz
PubMed
16204883
UniProt
P0CS12
|TYSY_CRYNJ Thymidylate synthase (Gene Name=TMP1)
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