scPDB - 4r1l entry

Protein Data Bank Entry:

PDB ID : 4r1l

Resolution :2.420 Å

Experimental Method : X-ray

Deposition Date : 2014-08-06

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phenylacetate-coenzyme A ligase
ID:	Q8AAN6_BACTN
AC:	Q8AAN6
Organism:	Bacteroides thetaiotaomicron
Reign:	Bacteria
TaxID:	226186
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	50.328
Number of residues:	37
Including
Standard Amino Acids:	35
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.393	793.125

% Hydrophobic	% Polar
38.72	61.28
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	61.26 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
1.22293	41.8507	58.518

Binding mode :

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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
N7	N	ALA- 214	3.23	133.78	H-Bond (Protein Donor)	false
N6	OD1	ASN- 235	2.82	152.95	H-Bond (Ligand Donor)	false
N6	O	SER- 236	2.73	165.75	H-Bond (Ligand Donor)	false
C2'	CE1	PHE- 237	4.09	0	Hydrophobic	false
C5'	CB	MET- 239	3.57	0	Hydrophobic	false
O1A	N	THR- 240	2.73	157.23	H-Bond (Protein Donor)	false
O1A	OG1	THR- 240	2.91	173.24	H-Bond (Protein Donor)	false
O3'	OD2	ASP- 304	2.66	157.13	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 304	3.34	142.68	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 304	2.52	170.48	H-Bond (Ligand Donor)	false
O3'	NH2	ARG- 328	2.84	123.86	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 424	3.67	0	Ionic (Protein Cationic)	false
O5'	NZ	LYS- 424	3.43	162.65	H-Bond (Protein Donor)	false
O3B	O	HOH- 606	2.81	141.74	H-Bond (Protein Donor)	false
N1	O	HOH- 645	2.72	162.92	H-Bond (Protein Donor)	false