scPDB - 1ptj entry

Protein Data Bank Entry:

PDB ID : 1ptj

Resolution :2.610 Å

Experimental Method : X-ray

Deposition Date : 2003-06-23

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 alpha part 1
ID:	PNTAA_RHORT
AC:	Q2RSB2
Organism:	Rhodospirillum rubrum
Reign:	Bacteria
TaxID:	269796
EC Number:	1.6.1.2

Chains:

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

Ligand binding site composition:

B-Factor:	75.001
Number of residues:	44
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.482	2035.125

% Hydrophobic	% Polar
48.92	51.08
According to VolSite

Ligand :

HET Code:	SND
Formula:	C21H26N7O13P2S
Molecular weight:	678.483 g/mol
DrugBank ID:	DB03893
Buried Surface Area:	58.39 %
Polar Surface area:	358.56 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
-8.6302	6.83095	24.084

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
C3N	CG	ARG- 127	4.28	0	Hydrophobic	false
N7N	O	ILE- 128	3.3	153.59	H-Bond (Ligand Donor)	false
O1N	N	VAL- 182	2.99	156.06	H-Bond (Protein Donor)	false
O3B	OD2	ASP- 202	2.52	151.79	H-Bond (Ligand Donor)	false
O2B	OD2	ASP- 202	3.44	125.8	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 202	2.6	170.59	H-Bond (Ligand Donor)	false
N3A	N	VAL- 203	3.49	143.21	H-Bond (Protein Donor)	false
O3B	NH2	ARG- 204	3.22	146.44	H-Bond (Protein Donor)	false
O3B	NE	ARG- 204	3.34	142.9	H-Bond (Protein Donor)	false
O2B	NE	ARG- 204	3.16	121.11	H-Bond (Protein Donor)	false
N1A	NE2	GLN- 247	2.94	144.7	H-Bond (Protein Donor)	false
C1B	CB	ALA- 265	4.41	0	Hydrophobic	false
C5B	CB	LEU- 266	4.25	0	Hydrophobic	false
O4B	N	LEU- 266	3.31	155.59	H-Bond (Protein Donor)	false