BioLiP

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 ID

BLO

InChI

InChI=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

InChIKey

REIIQZAQCCFGIJ-ZNIXKSQXSA-N

SMILES

Software	SMILES
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 3.341	CN(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 10.04	O=C1N=C(O)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=CC(=NC2=O)O)C(N)=N

Formula

C17 H25 N7 O6

Name

1-(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

PDB chain

2z3h Chain B Residue 2501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

Global view

Local view

Structure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]

PDB	2z3h Crystal structures of blasticidin S deaminase (BSD): implications for dynamic properties of catalytic zinc
Resolution	1.5 Å
Binding residue (original residue number in PDB)	E25 S28 V29 N45 Y47 C54 A55 E56 R82 P87 C88
Binding residue (residue number reindexed from 1)	E23 S26 V27 N43 Y45 C52 A53 E54 R80 P85 C86
Annotation score	5
Binding affinity	PDBbind-CN: -logKd/Ki=4.64,Ki=23uM

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:2z3h, PDBe:2z3h, PDBj:2z3h
PDBsum	2z3h
PubMed	17959604
UniProt	P0C2P0\|BSD_ASPTE Blasticidin-S deaminase (Gene Name=bsd)

[Back to BioLiP]

Structure of PDB 2z3h Chain B Binding Site BS03