scPDB - 2zbw entry

Protein Data Bank Entry:

PDB ID : 2zbw

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2007-10-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Ferredoxin--NADP reductase
ID:	FENR_THET8
AC:	Q5SL28
Organism:	Thermus thermophilus
Reign:	Bacteria
TaxID:	300852
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	10 %
B	90 %

Ligand binding site composition:

B-Factor:	16.620
Number of residues:	68
Including
Standard Amino Acids:	62
Non Standard Amino Acids:	0
Water Molecules:	6
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.535	401.625

% Hydrophobic	% Polar
44.54	55.46
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	81.04 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
12.6368	26.9847	78.6068

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
C4'	CG	PRO- 15	4.04	0	Hydrophobic	false
O1P	OG1	THR- 16	2.99	166.26	H-Bond (Protein Donor)	false
O1P	N	THR- 16	2.97	152.11	H-Bond (Protein Donor)	false
O3B	OD2	ASP- 35	2.59	166.3	H-Bond (Ligand Donor)	false
O3B	OD1	ASP- 35	3.15	131.08	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 35	2.85	144.03	H-Bond (Ligand Donor)	false
O1A	N	GLN- 43	2.91	162.81	H-Bond (Protein Donor)	false
O2A	NE2	GLN- 43	2.66	158.47	H-Bond (Protein Donor)	false
C2'	CD1	LEU- 44	4.38	0	Hydrophobic	false
C4'	CD1	LEU- 44	4.2	0	Hydrophobic	false
C8M	CD1	LEU- 47	3.74	0	Hydrophobic	false
C7M	CD2	TYR- 48	3.93	0	Hydrophobic	false
C8M	CE2	TYR- 48	4.44	0	Hydrophobic	false
O2'	OH	TYR- 48	2.87	168.66	H-Bond (Protein Donor)	false
DuAr	DuAr	TYR- 48	3.81	0	Aromatic Face/Face	false
N3	OD1	ASP- 55	2.74	171.44	H-Bond (Ligand Donor)	false
N6A	O	ALA- 88	3.06	169.5	H-Bond (Ligand Donor)	false
N1A	N	ALA- 88	2.76	160.26	H-Bond (Protein Donor)	false
O2B	N	PHE- 122	2.95	171.63	H-Bond (Protein Donor)	false
C3B	CD2	PHE- 122	3.61	0	Hydrophobic	false
O3'	OD1	ASP- 287	2.86	176.45	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 287	3.4	128.21	H-Bond (Ligand Donor)	false
C5'	CB	ASP- 287	4.14	0	Hydrophobic	false
O2P	N	ASP- 287	3.18	147.45	H-Bond (Protein Donor)	false
O2	N	ILE- 298	2.72	169.78	H-Bond (Protein Donor)	false
C2'	CG1	ILE- 298	3.93	0	Hydrophobic	false
C6	CB	HIS- 326	3.96	0	Hydrophobic	false
C9A	CB	HIS- 326	4.34	0	Hydrophobic	false
DuAr	DuAr	HIS- 326	3.6	0	Aromatic Face/Face	false
O4	OG	SER- 327	2.61	154.5	H-Bond (Protein Donor)	false
O4	N	SER- 328	2.84	143	H-Bond (Protein Donor)	false
N5	OG	SER- 328	2.68	147.95	H-Bond (Protein Donor)	false
C6	CG	GLU- 329	4.44	0	Hydrophobic	false
O1P	O	HOH- 1002	2.82	179.97	H-Bond (Protein Donor)	false
O2P	O	HOH- 1003	2.71	179.97	H-Bond (Protein Donor)	false
O2A	O	HOH- 1008	2.92	125.45	H-Bond (Protein Donor)	false