Structure of PDB 2z3h Chain B Binding Site BS01

Receptor Information
>2z3h Chain B (length=126) Species: 33178 (Aspergillus terreus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSQEESTLIERATATINSIPISEDYSVASAALSSDGRIFTGVNVYHFTGG
PCAELVVLGTAAAAAAGNLTCIVAIGNENRGILSPCGRCRQVLLDLHPGI
KAIVKDSDGQPTAVGIRELLPSGYVW
Ligand information
Ligand IDBLO
InChIInChI=1S/C17H25N7O6/c1-23(16(19)20)6-4-9(18)8-12(26)21-10-2-3-13(30-14(10)15(27)28)24-7-5-11(25)22-17(24)29/h2-3,5,7,9-10,13-14H,4,6,8,18H2,1H3,(H3,19,20)(H,21,26)(H,27,28)(H,22,25,29)/t9-,10-,13+,14-/m0/s1
InChIKeyREIIQZAQCCFGIJ-ZNIXKSQXSA-N
SMILES
SoftwareSMILES
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)O)N
CACTVS 3.341CN(CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1C(O)=O)N2C=CC(=NC2=O)O)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)O)N
ACDLabs 10.04O=C1N=C(O)C=CN1C2OC(C(=O)O)C(C=C2)NC(=O)CC(N)CCN(C(=[N@H])N)C
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)O)C(N)=N
FormulaC17 H25 N7 O6
Name1-(4-{[(3R)-3-AMINO-5-{[(Z)-AMINO(IMINO)METHYL](METHYL)AMINO}PENTANOYL]AMINO}-2,3,4-TRIDEOXY-D-ERYTHRO-HEX-2-ENOPYRANURONOSYL)-4-HYDROXYPYRIMIDIN-2(1H)-ONE;
DEAMINOHYDROXY BLASTICIDIN-S
ChEMBL
DrugBank
ZINCZINC000004096233
PDB chain2z3h Chain A Residue 2500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2z3h Crystal structures of blasticidin S deaminase (BSD): implications for dynamic properties of catalytic zinc
Resolution1.5 Å
Binding residue
(original residue number in PDB)		Y126 W128
Binding residue
(residue number reindexed from 1)		Y124 W126
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=4.64,Ki=23uM
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:2z3h, PDBe:2z3h, PDBj:2z3h
PDBsum2z3h
PubMed17959604
UniProtP0C2P0|BSD_ASPTE Blasticidin-S deaminase (Gene Name=bsd)

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