scPDB - 2j83 entry

Protein Data Bank Entry:

PDB ID : 2j83

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 2006-10-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ulilysin
ID:	ULIL_METAC
AC:	Q8TL28
Organism:	Methanosarcina acetivorans
Reign:	Archaea
TaxID:	188937
EC Number:	3.4.24

Chains:

Chain Name:	Percentage of Residues within binding site
A	6 %
B	94 %

Ligand binding site composition:

B-Factor:	17.108
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.350	2254.500

% Hydrophobic	% Polar
44.91	55.09
According to VolSite

Ligand :

HET Code:	BAT
Formula:	C23H31N3O4S2
Molecular weight:	477.640 g/mol
DrugBank ID:	DB03880
Buried Surface Area:	46.09 %
Polar Surface area:	161.07 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	4
Rings:	2
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	12

Mass center Coordinates

X	Y	Z
39.5426	34.7437	98.9058

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
C20	CB	GLN- 185	3.9	0	Hydrophobic	false
N3	O	ASP- 186	3.14	164.5	H-Bond (Ligand Donor)	false
C3	CG2	ILE- 187	4.09	0	Hydrophobic	false
C19	CG2	ILE- 187	3.65	0	Hydrophobic	false
C11	CD1	LEU- 188	3.46	0	Hydrophobic	false
O3	N	LEU- 188	2.8	167.43	H-Bond (Protein Donor)	false
N1	O	GLY- 189	2.99	158.63	H-Bond (Ligand Donor)	false
C12	CB	HIS- 228	4.19	0	Hydrophobic	false
C21	CD1	LEU- 244	3.5	0	Hydrophobic	false
C12	CD1	TYR- 292	3.84	0	Hydrophobic	false
C3	CZ	TYR- 292	4.37	0	Hydrophobic	false
C10	CE1	TYR- 292	3.84	0	Hydrophobic	false
O1	OH	TYR- 292	2.74	149.97	H-Bond (Protein Donor)	false
O1	ZN	ZN- 999	2.25	0	Metal Acceptor	false
O2	ZN	ZN- 999	2.29	0	Metal Acceptor	false