scPDB - 2bru entry

Protein Data Bank Entry:

PDB ID : 2bru

Resolution : Å

Experimental Method : NMR

Deposition Date : 2005-05-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NAD(P) transhydrogenase subunit beta
ID:	PNTB_ECOLI
AC:	P0AB67
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	1.6.1.2

Chains:

Chain Name:	Percentage of Residues within binding site
B	11 %
C	89 %

Ligand binding site composition:

B-Factor:	10.013
Number of residues:	54
Including
Standard Amino Acids:	53
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:	NAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.760	752.625

% Hydrophobic	% Polar
51.12	48.88
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	81.32 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-30.7684	10.4156	4.48431

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
O2D	N7N	NAD- 1	3.01	135.56	H-Bond (Protein Donor)	false
C5B	CD2	TYR- 39	4.43	0	Hydrophobic	false
C2D	CB	VAL- 71	4.35	0	Hydrophobic	false
C3N	CG1	VAL- 71	4.22	0	Hydrophobic	false
N7N	O	ALA- 72	2.99	136.29	H-Bond (Ligand Donor)	false
O5D	N	GLY- 73	2.84	125.79	H-Bond (Protein Donor)	false
O4D	N	GLY- 73	2.94	141.96	H-Bond (Protein Donor)	false
N7N	O	LEU- 75	3.11	130.27	H-Bond (Ligand Donor)	false
O1N	N	ASP- 116	3.12	130.72	H-Bond (Protein Donor)	false
C5D	CB	ASP- 116	3.54	0	Hydrophobic	false
O1N	N	THR- 117	3.35	139.81	H-Bond (Protein Donor)	false
O2N	OG1	THR- 117	2.89	129.7	H-Bond (Protein Donor)	false
C4D	CG2	ILE- 130	4.42	0	Hydrophobic	false
C2D	CG2	ILE- 130	4.33	0	Hydrophobic	false
C2D	CE	MET- 133	3.89	0	Hydrophobic	false
C4B	CG	LYS- 148	4.38	0	Hydrophobic	false
C1B	CG	LYS- 148	3.98	0	Hydrophobic	false
O2B	NZ	LYS- 148	3.13	158.21	H-Bond (Protein Donor)	false
O1X	CZ	ARG- 149	3.88	0	Ionic (Protein Cationic)	false
O2X	N	SER- 150	2.99	138.48	H-Bond (Protein Donor)	false
O3B	OD1	ASN- 152	2.72	143.04	H-Bond (Ligand Donor)	false
C5D	CD1	TYR- 155	3.83	0	Hydrophobic	false
C4D	CG	TYR- 155	3.79	0	Hydrophobic	false
N6A	OD1	ASP- 174	2.87	157.61	H-Bond (Ligand Donor)	false
N1A	N	ALA- 175	2.78	136.74	H-Bond (Protein Donor)	false
C4N	CD1	LEU- 1178	3.74	0	Hydrophobic	false