scPDB - 4r4u entry

Protein Data Bank Entry:

PDB ID : 4r4u

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2014-08-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acyl-CoA thioesterase II
ID:	Q8D151_YERPE
AC:	Q8D151
Organism:	Yersinia pestis
Reign:	Bacteria
TaxID:	632
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	71 %
B	29 %

Ligand binding site composition:

B-Factor:	32.312
Number of residues:	33
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.184	442.125

% Hydrophobic	% Polar
42.75	57.25
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	52.25 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
19.2288	-45.812	-29.2992

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
C2P	CG1	VAL- 34	3.32	0	Hydrophobic	false
C2P	CG2	VAL- 39	3.79	0	Hydrophobic	false
C6P	CB	PHE- 64	4.42	0	Hydrophobic	false
S1P	CD2	PHE- 64	3.48	0	Hydrophobic	false
N4P	O	ARG- 66	3.15	163.23	H-Bond (Ligand Donor)	false
C6P	CG	PRO- 67	4.49	0	Hydrophobic	false
N1A	NH2	ARG- 82	3.09	127.06	H-Bond (Protein Donor)	false
O4A	NH2	ARG- 82	2.87	155.52	H-Bond (Protein Donor)	false
O4A	NH1	ARG- 82	3.29	134.74	H-Bond (Protein Donor)	false
O4A	CZ	ARG- 82	3.52	0	Ionic (Protein Cationic)	false
O4A	N	ASN- 85	3.21	146.71	H-Bond (Protein Donor)	false
O1A	OG	SER- 86	2.68	175.28	H-Bond (Protein Donor)	false
O5A	N	SER- 86	2.63	155.11	H-Bond (Protein Donor)	false
O5A	N	PHE- 87	3.06	161.22	H-Bond (Protein Donor)	false
CEP	CD1	PHE- 87	3.88	0	Hydrophobic	false
S1P	CD1	ILE- 101	3.85	0	Hydrophobic	false
S1P	CB	PHE- 102	3.71	0	Hydrophobic	false
O5B	NE2	GLN- 225	3.14	164.58	H-Bond (Protein Donor)	false
CAP	CB	ALA- 227	4.05	0	Hydrophobic	false
N8P	O	THR- 228	3.41	150.77	H-Bond (Ligand Donor)	false
CEP	CG1	ILE- 229	4.24	0	Hydrophobic	false
CEP	CG2	VAL- 281	4	0	Hydrophobic	false
O2A	NH2	ARG- 283	3.01	161.59	H-Bond (Protein Donor)	false
O2A	NH1	ARG- 283	3.37	139.94	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 283	3.65	0	Ionic (Protein Cationic)	false