scPDB - 2bpo entry

Protein Data Bank Entry:

PDB ID : 2bpo

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2005-04-21

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NADPH--cytochrome P450 reductase
ID:	NCPR_YEAST
AC:	P16603
Organism:	Saccharomyces cerevisiae
Reign:	Eukaryota
TaxID:	559292
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	41.401
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:	FAD
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.284	594.000

% Hydrophobic	% Polar
39.77	60.23
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	61.42 %
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
15.9568	51.1188	118.902

Binding mode :

What is Poseview ?

2D View
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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
C3D	CG2	ILE- 459	3.3	0	Hydrophobic	false
N1N	OE2	GLU- 461	3.76	0	Ionic (Ligand Cationic)	false
C3D	CG	GLU- 461	4.33	0	Hydrophobic	false
C4B	CB	PRO- 541	3.93	0	Hydrophobic	false
O1N	N	THR- 543	3.37	167	H-Bond (Protein Donor)	false
O3B	OG	SER- 610	3	170.17	H-Bond (Ligand Donor)	false
O2B	OG	SER- 610	2.65	138.06	H-Bond (Protein Donor)	false
O2X	OG	SER- 610	2.88	142.56	H-Bond (Protein Donor)	false
O2X	CZ	ARG- 611	3.08	0	Ionic (Protein Cationic)	false
O2X	NH2	ARG- 611	2.91	129.21	H-Bond (Protein Donor)	false
O3X	NH2	ARG- 611	3.29	162.2	H-Bond (Protein Donor)	false
O1X	NZ	LYS- 617	2.88	159.84	H-Bond (Protein Donor)	false
O1X	NZ	LYS- 617	2.88	0	Ionic (Protein Cationic)	false
O2X	NZ	LYS- 617	3.62	0	Ionic (Protein Cationic)	false
DuAr	DuAr	TYR- 619	3.62	0	Aromatic Face/Face	false
C1B	CE2	TYR- 619	3.74	0	Hydrophobic	false
N1A	NE2	GLN- 621	2.92	151.21	H-Bond (Protein Donor)	false
C5D	CB	ASP- 646	4.43	0	Hydrophobic	false
N1N	OD2	ASP- 646	2.84	164.83	H-Bond (Ligand Donor)	false
N1N	OD2	ASP- 646	2.84	0	Ionic (Ligand Cationic)	false
N6A	O	LYS- 648	3.42	123.36	H-Bond (Ligand Donor)	false
N6A	O	GLY- 649	3.49	146.97	H-Bond (Ligand Donor)	false
O2N	O	HOH- 2096	3.1	166.48	H-Bond (Protein Donor)	false