scPDB - 2j5s entry

Protein Data Bank Entry:

PDB ID : 2j5s

Resolution :1.570 Å

Experimental Method : X-ray

Deposition Date : 2006-09-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alr4455 protein
ID:	Q8YNV6_NOSS1
AC:	Q8YNV6
Organism:	Nostoc sp.
Reign:	Bacteria
TaxID:	103690
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	100 %

Ligand binding site composition:

B-Factor:	12.963
Number of residues:	20
Including
Standard Amino Acids:	20
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.443	381.375

% Hydrophobic	% Polar
71.68	28.32
According to VolSite

Ligand :

HET Code:	KTA
Formula:	C8H11O3
Molecular weight:	155.171 g/mol
DrugBank ID:	-
Buried Surface Area:	63.37 %
Polar Surface area:	57.2 Å2

Number of
H-Bond Acceptors:	3
H-Bond Donors:	0
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
9.18055	-21.0534	3.88564

Binding mode :

What is Poseview ?

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Image generated by PoseView

Protein

Binding Site

Ligand

Interaction pattern

hydrophobic (CA)

aromatic (CZ)

hydrogen bond acceptor (O)

hydrogen bond acceptor/donor (OG)

hydrogen bond donor (N)

positively ionized (NZ)

negatively ionized (OD1)

metal (ZN)

Legend:

Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand

Image generated using PoseView by BioSolveIT

Ligand	Protein		Interaction
Atom	Atom	Residue	Distance (Å)	Angle (°)	Type
C1	CD1	ILE- 75	4.43	0	Hydrophobic	false
C4	CD1	PHE- 77	3.73	0	Hydrophobic	false
C7	CD1	LEU- 80	4.09	0	Hydrophobic	false
C6	CG	LEU- 80	3.95	0	Hydrophobic	false
C6	CG1	VAL- 83	3.86	0	Hydrophobic	false
C7	CZ3	TRP- 89	4.49	0	Hydrophobic	false
C6	CZ3	TRP- 89	4.39	0	Hydrophobic	false
C7	CG2	THR- 92	4.02	0	Hydrophobic	false
O1	NE2	HIS- 121	2.78	150.84	H-Bond (Protein Donor)	false
C2	CD1	ILE- 149	4.29	0	Hydrophobic	false
C4	CD1	ILE- 149	3.77	0	Hydrophobic	false