Structure of PDB 2z3i Chain D Binding Site BS01

Receptor Information
>2z3i Chain D (length=129) Species: 33178 (Aspergillus terreus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PLSQEESTLIERATATINSIPISEDYSVASAALSSDGRIFTGVNVYHFTG
GPCAQLVVLGTAAAAAAGNLTCIVAIGNENRGILSPCGRCRQVLLDLHPG
IKAIVKDSDGQPTAVGIRELLPSGYVWEG
Ligand information
Ligand IDBLS
InChIInChI=1S/C17H26N8O5/c1-24(16(20)21)6-4-9(18)8-12(26)22-10-2-3-13(30-14(10)15(27)28)25-7-5-11(19)23-17(25)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,20,21)(H,22,26)(H,27,28)(H2,19,23,29)/t9-,10-,13+,14-/m0/s1
InChIKeyCXNPLSGKWMLZPZ-ZNIXKSQXSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(O)=O)N2C=CC(=NC2=O)N)C(N)=N
OpenEye OEToolkits 1.5.0[H]/N=C(\N)/N(C)CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N
CACTVS 3.341CN(CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1C(O)=O)N2C=CC(=NC2=O)N)C(N)=N
OpenEye OEToolkits 1.5.0[H]N=C(N)N(C)CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N
ACDLabs 10.04O=C1N=C(N)C=CN1C2OC(C(=O)O)C(C=C2)NC(=O)CC(N)CCN(C(=[N@H])N)C
FormulaC17 H26 N8 O5
NameBLASTICIDIN S
ChEMBLCHEMBL476894
DrugBank
ZINCZINC000003594207
PDB chain2z3i Chain C Residue 2502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2z3i Crystal structures of blasticidin S deaminase (BSD): implications for dynamic properties of catalytic zinc
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y126 W128
Binding residue
(residue number reindexed from 1)		Y125 W127
Annotation score5
Enzymatic activity
Enzyme Commision number 3.5.4.23: blasticidin-S deaminase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004126 cytidine deaminase activity
GO:0008270 zinc ion binding
GO:0016787 hydrolase activity
GO:0042802 identical protein binding
GO:0046872 metal ion binding
GO:0047711 blasticidin-S deaminase activity
Biological Process
GO:0009972 cytidine deamination
GO:0046677 response to antibiotic
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:2z3i, PDBe:2z3i, PDBj:2z3i
PDBsum2z3i
PubMed17959604
UniProtP0C2P0|BSD_ASPTE Blasticidin-S deaminase (Gene Name=bsd)

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