Structure of PDB 1wn6 Chain A Binding Site BS02

Receptor Information
>1wn6 Chain A (length=126) Species: 33178 (Aspergillus terreus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SQEESTLIERATATINSIPISEDYSVASAALSSDGRIFTGVNVYHFTGGP
CAELVVLGTAAAAAAGNLTCIVAIGNENRGILSPCGRCRQVLLDLHPGIK
AIVKDSDGQPTAVGIRELLPSGYVWE
Ligand information
Ligand IDBST
InChIInChI=1S/C17H28N8O6/c1-24(15(19)20)6-4-9(18)8-11(26)22-10-2-3-12(31-13(10)14(27)28)25-7-5-17(21,30)23-16(25)29/h2-3,5,7,9-10,12-13,30H,4,6,8,18,21H2,1H3,(H3,19,20)(H,22,26)(H,23,29)(H,27,28)/t9-,10-,12+,13-,17-/m0/s1
InChIKeyMVFPGTZTOAHVBP-HXYLPHSESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1NC(O)(N)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=C[C@@](N)(O)NC2=O)C(N)=N
OpenEye OEToolkits 1.5.0CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(NC2=O)(N)O)N)C(=N)N
OpenEye OEToolkits 1.5.0CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=C[C@@](NC2=O)(N)O)N)C(=N)N
CACTVS 3.341CN(CC[CH](N)CC(=O)N[CH]1C=C[CH](O[CH]1C(O)=O)N2C=C[C](N)(O)NC2=O)C(N)=N
FormulaC17 H28 N8 O6
Name6-(4-AMINO-4-HYDROXY-2-OXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-3-[3-AMINO-5-(N-METHYL-GUANIDINO)-PENT ANOYLAMINO]-3,6-DIHYDRO-2H-PYRAN-2-CARBOXYLIC ACID;
TETRAHEDRAL INTERMEDIATE OF BLASTICIDIN S
ChEMBL
DrugBankDB04649
ZINCZINC000012504450
PDB chain1wn6 Chain A Residue 1003 [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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PDB1wn6 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 N45 Y47 C54 A55 E56 R82 S86 P87 C88
Binding residue
(residue number reindexed from 1)		E22 D23 S25 V26 N42 Y44 C51 A52 E53 R79 S83 P84 C85
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=4.68,Ki=21uM
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:1wn6, PDBe:1wn6, PDBj:1wn6
PDBsum1wn6
PubMed17959604
UniProtP0C2P0|BSD_ASPTE Blasticidin-S deaminase (Gene Name=bsd)

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