Structure of PDB 2z3i Chain A Binding Site BS01

Receptor Information
>2z3i Chain A (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 A Residue 2500 [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)		E25 D26 S28 V29 Y47 C54 Q56 R82 S86
Binding residue
(residue number reindexed from 1)		E24 D25 S27 V28 Y46 C53 Q55 R81 S85
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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