scPDB - 1u2g entry

Protein Data Bank Entry:

PDB ID : 1u2g

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2004-07-19

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:	65.742
Number of residues:	39
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.626	1886.625

% Hydrophobic	% Polar
44.01	55.99
According to VolSite

Ligand :

HET Code:	APR
Formula:	C15H21N5O14P2
Molecular weight:	557.300 g/mol
DrugBank ID:	-
Buried Surface Area:	57.83 %
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
-10.496	7.19614	24.6056

Binding mode :

What is Poseview ?

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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
O1B	N	VAL- 182	3	173.09	H-Bond (Protein Donor)	false
C1D	CG2	VAL- 182	4.48	0	Hydrophobic	false
O2'	OD2	ASP- 202	3.09	148.16	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 202	3.03	173.44	H-Bond (Ligand Donor)	false
C2'	CD	ARG- 204	4.42	0	Hydrophobic	false
O2'	NE	ARG- 204	3.01	125.03	H-Bond (Protein Donor)	false
O3'	NH2	ARG- 204	3.2	151.65	H-Bond (Protein Donor)	false
O3'	NE	ARG- 204	3.28	150.35	H-Bond (Protein Donor)	false
O3D	O	GLY- 234	2.94	138.9	H-Bond (Ligand Donor)	false
C2'	CB	ALA- 236	3.74	0	Hydrophobic	false
N1	NE2	GLN- 247	2.9	160.85	H-Bond (Protein Donor)	false
C1'	CB	ALA- 265	4.24	0	Hydrophobic	false
O1A	O	HOH- 522	2.76	136.85	H-Bond (Protein Donor)	false