Structure of PDB 2feo Chain A Binding Site BS01

Receptor Information
>2feo Chain A (length=221) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHV
DVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQ
VAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSE
ERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNMAVAPLVPAADALVL
DSTTLSIEQVIEKALQYARQK
Ligand information
Ligand IDDC
InChIInChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKeyNCMVOABPESMRCP-SHYZEUOFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2
CACTVS 3.341NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O
FormulaC9 H14 N3 O7 P
Name2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE
ChEMBLCHEMBL374699
DrugBankDB03798
ZINCZINC000003861759
PDB chain2feo Chain A Residue 407 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2feo Structural and functional consequences of single amino acid substitutions in the pyrimidine base binding pocket of Escherichia coli CMP kinase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		G37 R41 A100 S101 G130 R131
Binding residue
(residue number reindexed from 1)		G35 R39 A98 S99 G128 R129
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.4.25: (d)CMP kinase.
Gene Ontology
Molecular Function
GO:0004127 (d)CMP kinase activity
GO:0005524 ATP binding
GO:0016301 kinase activity
GO:0036430 CMP kinase activity
GO:0036431 dCMP kinase activity
GO:0097216 guanosine tetraphosphate binding
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006220 pyrimidine nucleotide metabolic process
GO:0009058 biosynthetic process
GO:0010165 response to X-ray
GO:0015949 nucleobase-containing small molecule interconversion
GO:0016310 phosphorylation
GO:0044281 small molecule metabolic process
GO:0046940 nucleoside monophosphate phosphorylation
Cellular Component
GO:0005737 cytoplasm
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:2feo, PDBe:2feo, PDBj:2feo
PDBsum2feo
PubMed17542990
UniProtP0A6I0|KCY_ECOLI Cytidylate kinase (Gene Name=cmk)

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