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Receptor Information

>1wn6 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 ID

BST

InChI

InChI=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

InChIKey

MVFPGTZTOAHVBP-HXYLPHSESA-N

SMILES

Software	SMILES
ACDLabs 10.04	O=C1NC(O)(N)C=CN1C2OC(C(=O)O)C(C=C2)NC(=O)CC(N)CCN(C(=[N@H])N)C
CACTVS 3.341	CN(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 1.5.0	CN(CCC(CC(=O)NC1C=CC(OC1C(=O)O)N2C=CC(NC2=O)(N)O)N)C(=N)N
OpenEye OEToolkits 1.5.0	CN(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 3.341	CN(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

Formula

C17 H28 N8 O6

Name

6-(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

PDB chain

1wn6 Chain B Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	1wn6 Crystal structures of blasticidin S deaminase (BSD): implications for dynamic properties of catalytic zinc
Resolution	1.8 Å
Binding residue (original residue number in PDB)	E25 S28 V29 Y47 C54 E56 R82 S86 P87
Binding residue (residue number reindexed from 1)	E23 S26 V27 Y45 C52 E54 R80 S84 P85
Annotation score	3
Binding affinity	PDBbind-CN: -logKd/Ki=4.68,Ki=21uM

Enzyme Commision number

3.5.4.23: blasticidin-S deaminase.

	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

PDB	RCSB:1wn6, PDBe:1wn6, PDBj:1wn6
PDBsum	1wn6
PubMed	17959604
UniProt	P0C2P0\|BSD_ASPTE Blasticidin-S deaminase (Gene Name=bsd)

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Structure of PDB 1wn6 Chain B Binding Site BS02