scPDB - 4j49 entry

Protein Data Bank Entry:

PDB ID : 4j49

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2013-02-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q46E80_METBF
AC:	Q46E80
Organism:	Methanosarcina barkeri
Reign:	Archaea
TaxID:	269797
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	49.418
Number of residues:	31
Including
Standard Amino Acids:	27
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:	NAI
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.079	550.125

% Hydrophobic	% Polar
46.01	53.99
According to VolSite

Ligand :

HET Code:	1J1
Formula:	C11H19N3O3
Molecular weight:	241.287 g/mol
DrugBank ID:	-
Buried Surface Area:	63.9 %
Polar Surface area:	109.22 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	1
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
37.0088	-54.9443	-49.3593

Binding mode :

What is Poseview ?

2D View
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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
O16	N	LEU- 4	3.27	152.65	H-Bond (Protein Donor)	false
C13	CD1	LEU- 4	3.83	0	Hydrophobic	false
O8	N	VAL- 53	2.93	164.79	H-Bond (Protein Donor)	false
N18	O	VAL- 53	2.73	162.68	H-Bond (Ligand Donor)	false
O9	N	ILE- 60	2.98	150.31	H-Bond (Protein Donor)	false
C4	CD1	ILE- 60	3.71	0	Hydrophobic	false
C5	CZ	PHE- 63	4.07	0	Hydrophobic	false
C3	CD2	PHE- 63	3.59	0	Hydrophobic	false
C12	CE1	PHE- 63	4.43	0	Hydrophobic	false
N18	O	ALA- 103	2.8	175.32	H-Bond (Ligand Donor)	false
C3	CB	ALA- 103	4.05	0	Hydrophobic	false
C12	CD2	PHE- 108	4.35	0	Hydrophobic	false
C13	CD1	LEU- 247	3.82	0	Hydrophobic	false
C13	C4N	NAI- 901	4.16	0	Hydrophobic	false
O8	O	HOH- 1003	2.95	159.84	H-Bond (Protein Donor)	false