scPDB - 4uux entry

Protein Data Bank Entry:

PDB ID : 4uux

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2014-07-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	CinA-like protein
ID:	Q5SHB0_THET8
AC:	Q5SHB0
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	12 %
B	88 %

Ligand binding site composition:

B-Factor:	28.408
Number of residues:	45
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.893	1454.625

% Hydrophobic	% Polar
43.62	56.38
According to VolSite

Ligand :

HET Code:	APR
Formula:	C15H21N5O14P2
Molecular weight:	557.300 g/mol
DrugBank ID:	-
Buried Surface Area:	69.4 %
Polar Surface area:	316.8 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	4
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-33.7035	-0.859917	-13.9633

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
C2'	CG2	THR- 18	4.27	0	Hydrophobic	false
N6	OD1	ASP- 20	2.93	171	H-Bond (Ligand Donor)	false
N1	N	THR- 21	3.08	143.58	H-Bond (Protein Donor)	false
N1	N	ASN- 22	3.19	159.74	H-Bond (Protein Donor)	false
O1A	N	GLY- 69	2.98	155.46	H-Bond (Protein Donor)	false
O1B	N	LEU- 70	3.05	154.01	H-Bond (Protein Donor)	false
O2B	N	GLY- 71	2.76	130.94	H-Bond (Protein Donor)	false
O2D	N	THR- 134	3.16	122.96	H-Bond (Protein Donor)	false
O2D	N	ALA- 135	3.21	163.78	H-Bond (Protein Donor)	false
C2D	CB	ALA- 135	3.81	0	Hydrophobic	false
O3A	N	GLY- 152	3.37	130.34	H-Bond (Protein Donor)	false
O1B	N	GLY- 152	2.91	164.64	H-Bond (Protein Donor)	false
C5D	CG	PRO- 153	4.38	0	Hydrophobic	false
C3D	CG	PRO- 153	4.07	0	Hydrophobic	false
C5'	CG	PRO- 153	3.84	0	Hydrophobic	false
O2D	OE1	GLU- 156	2.6	168.24	H-Bond (Ligand Donor)	false
O3D	OE2	GLU- 156	2.65	152.88	H-Bond (Ligand Donor)	false
C5'	CG	PRO- 210	3.79	0	Hydrophobic	false
C5D	CG	PRO- 210	3.94	0	Hydrophobic	false
O2'	NZ	LYS- 211	3.43	120.53	H-Bond (Protein Donor)	false
O3'	NZ	LYS- 211	3.04	156.9	H-Bond (Protein Donor)	false
O2A	MG	MG- 401	2.18	0	Metal Acceptor	false
O2B	MG	MG- 401	2.2	0	Metal Acceptor	false