scPDB - 4bw9 entry

Protein Data Bank Entry:

PDB ID : 4bw9

Resolution :2.350 Å

Experimental Method : X-ray

Deposition Date : 2013-07-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pyrrolysine--tRNA ligase
ID:	PYLS_METMA
AC:	Q8PWY1
Organism:	Methanosarcina mazei
Reign:	Archaea
TaxID:	192952
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	55.223
Number of residues:	38
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	2
Water Molecules:	5
Cofactors:
Metals:	MG MG

Cavity properties

Ligandability	Volume (Å3)
0.546	901.125

% Hydrophobic	% Polar
47.94	52.06
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	66.78 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
79.664	-28.9029	-10.7014

Binding mode :

What is Poseview ?

2D View
3D View

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
O3A	NH1	ARG- 330	3.21	129.3	H-Bond (Protein Donor)	false
O2A	NH2	ARG- 330	2.96	155.99	H-Bond (Protein Donor)	false
O2A	NH1	ARG- 330	3.23	139.88	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 330	3.54	0	Ionic (Protein Cationic)	false
N6	OE2	GLU- 332	3.05	147.89	H-Bond (Ligand Donor)	false
O2G	NE2	HIS- 338	2.85	172.57	H-Bond (Protein Donor)	false
N1	N	LEU- 339	3.03	173.48	H-Bond (Protein Donor)	false
N6	O	LEU- 339	2.81	131.05	H-Bond (Ligand Donor)	false
C1'	CE2	PHE- 342	3.94	0	Hydrophobic	false
DuAr	DuAr	PHE- 342	3.64	0	Aromatic Face/Face	false
C5'	SD	MET- 344	3.94	0	Hydrophobic	false
O2'	O	GLU- 396	3.29	168.21	H-Bond (Ligand Donor)	false
O3'	OE2	GLU- 396	2.85	166.82	H-Bond (Ligand Donor)	false
C3'	CG	GLU- 396	4.39	0	Hydrophobic	false
O2'	N	GLY- 423	3.35	122.06	H-Bond (Protein Donor)	false
O1G	NH2	ARG- 426	2.87	153.12	H-Bond (Protein Donor)	false
O1G	NH1	ARG- 426	3.07	141.35	H-Bond (Protein Donor)	false
O1G	CZ	ARG- 426	3.41	0	Ionic (Protein Cationic)	false
C2'	CD	ARG- 426	4	0	Hydrophobic	false
O1B	MG	MG- 501	1.8	0	Metal Acceptor	false
O1A	MG	MG- 501	2.02	0	Metal Acceptor	false
O2B	MG	MG- 502	2.09	0	Metal Acceptor	false
N7	O	HOH- 2024	3.05	151.28	H-Bond (Protein Donor)	false
N3	O	HOH- 2037	2.9	179.97	H-Bond (Protein Donor)	false