Structure of PDB 4kxi Chain A Binding Site BS01

Receptor Information
>4kxi Chain A (length=129) Species: 9031 (Gallus gallus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGS
TDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVS
DGNGMNAWVAWRNRCKGTDVQAWIRGCRL
Ligand information
Ligand IDSNF
InChIInChI=1S/C15H16N4.Ni/c1-13(19-12-15-7-3-5-9-18-15)10-16-11-14-6-2-4-8-17-14;/h2-9,11-13H,10H2,1H3;/b16-11+,19-12+;/t13-;/m1./s1
InChIKeyYWFIBUKMYHZULK-UBTITEMDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[Ni]|1|2|3|N(=Cc4ccccn|14)C[C@@H](C)N|2=Cc5ccccn|35
OpenEye OEToolkits 1.7.6C[C@@H]1C[N]2=CC3=[N]([Ni]24[N]1=CC5=CC=CC=[N]45)C=CC=C3
CACTVS 3.385[Ni]|1|2|3|N(=Cc4ccccn|14)C[CH](C)N|2=Cc5ccccn|35
OpenEye OEToolkits 1.7.6CC1C[N]2=CC3=[N]([Ni]24[N]1=CC5=CC=CC=[N]45)C=CC=C3
ACDLabs 12.01c5n2c(C=N3CC(N4=Cc1ccccn1[Ni]234)C)ccc5
FormulaC15 H16 N4 Ni
Name(N1E, N2E)-N1, N2-bis(pyridine-2-ylmethylene)propane-1,2-diamine, nickel(II) salt
ChEMBL
DrugBank
ZINC
PDB chain4kxi Chain A Residue 202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB4kxi Crystallographic study of the complex of Ni(II) Schiff base complex and HEW Lysozyme
Resolution2.0 Å
Binding residue
(original residue number in PDB)		E35 N44 N46 D52 L56 Q57 N59 W108
Binding residue
(residue number reindexed from 1)		E35 N44 N46 D52 L56 Q57 N59 W108
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E35 N46 D48 S50 D52 N59
Catalytic site (residue number reindexed from 1) E35 N46 D48 S50 D52 N59
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0005515 protein binding
GO:0016231 beta-N-acetylglucosaminidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
GO:0042802 identical protein binding
Biological Process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0050829 defense response to Gram-negative bacterium
GO:0050830 defense response to Gram-positive bacterium
Cellular Component
GO:0005576 extracellular region
GO:0005615 extracellular space
GO:0005737 cytoplasm
GO:0005783 endoplasmic reticulum

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4kxi, PDBe:4kxi, PDBj:4kxi
PDBsum4kxi
PubMed
UniProtP00698|LYSC_CHICK Lysozyme C (Gene Name=LYZ)

[Back to BioLiP]