Structure of PDB 1aln Chain A Binding Site BS02

Receptor Information
>1aln Chain A (length=294) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MHPRFQTAFAQLADNLQSALEPILADKYFPALLTGEQVSSLKSATGLDED
ALAFALLPLAAACARTPLSNFNVGAIARGVSGTWYFGANMEFIGATMQQT
VHAEQSAISHAWLSGEKALAAITVNYTPCGHCRQFMNELNSGLDLRIHLP
GREAHALRDYLPDAFGPKDLEIKTLLMDEQDHGYALTGDALSQAAIAAAN
RSHMPYSKSPSGVALECKDGRIFSGSYAENAAFNPTLPPLQGALILLNLK
GYDYPDIQRAVLAEKADAPLIQWDATSATLKALGCHSIDRVLLA
Ligand information
Ligand IDCTD
InChIInChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9-,10-/m1/s1
InChIKeyOGADSZTVCUXSOK-PEBGCTIMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C1=CN(C(=O)C=C1N)C2C(C(C(O2)CO)O)O
CACTVS 3.341NC1=CC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0C1=CN(C(=O)C=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
CACTVS 3.341NC1=CC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]2O
ACDLabs 10.04O=C1C=C(N)C=CN1C2OC(C(O)C2O)CO
FormulaC10 H14 N2 O5
Name3-DEAZACYTIDINE
ChEMBLCHEMBL1231969
DrugBankDB04385
ZINCZINC000006091564
PDB chain1aln Chain A Residue 295 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1aln Cytidine deaminase complexed to 3-deazacytidine: a "valence buffer" in zinc enzyme catalysis.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V73 N89 E91 H102 Y126 T127
Binding residue
(residue number reindexed from 1)		V73 N89 E91 H102 Y126 T127
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) H102 E104 C129 C132
Catalytic site (residue number reindexed from 1) H102 E104 C129 C132
Enzyme Commision number 3.5.4.5: cytidine deaminase.
Gene Ontology
Molecular Function
GO:0001884 pyrimidine nucleoside binding
GO:0003824 catalytic activity
GO:0004126 cytidine deaminase activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0006217 deoxycytidine catabolic process
GO:0009972 cytidine deamination
GO:0015949 nucleobase-containing small molecule interconversion
GO:0055086 nucleobase-containing small molecule metabolic process
GO:0072527 pyrimidine-containing compound metabolic process
GO:1901135 carbohydrate derivative metabolic process
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:1aln, PDBe:1aln, PDBj:1aln
PDBsum1aln
PubMed8634261
UniProtP0ABF6|CDD_ECOLI Cytidine deaminase (Gene Name=cdd)

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