scPDB - 2rc6 entry

Protein Data Bank Entry:

PDB ID : 2rc6

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2007-09-19

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:	Q8EY89_LEPIN
AC:	Q8EY89
Organism:	Leptospira interrogans serogroup Icterohaemorrhagiae serovar Lai
Reign:	Bacteria
TaxID:	189518
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.407
Number of residues:	42
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.701	637.875

% Hydrophobic	% Polar
47.09	52.91
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	45 %
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
10.6606	7.45477	3.49033

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
O1N	NZ	LYS- 117	2.94	0	Ionic (Protein Cationic)	false
O5D	NZ	LYS- 117	3.25	168.56	H-Bond (Protein Donor)	false
C5B	CB	THR- 173	3.41	0	Hydrophobic	false
C3B	CG	PRO- 206	4.18	0	Hydrophobic	false
O3B	OG	SER- 234	2.55	136.08	H-Bond (Ligand Donor)	false
O2X	OG	SER- 234	2.53	159.06	H-Bond (Protein Donor)	false
C3B	CB	SER- 234	4.42	0	Hydrophobic	false
O2X	NE	ARG- 235	2.65	161.96	H-Bond (Protein Donor)	false
O3X	NH2	ARG- 235	3.2	173.42	H-Bond (Protein Donor)	false
O2X	CZ	ARG- 235	3.57	0	Ionic (Protein Cationic)	false
O1X	NH1	ARG- 245	2.87	126.93	H-Bond (Protein Donor)	false
O2X	NH1	ARG- 245	2.89	120.43	H-Bond (Protein Donor)	false
O1X	CZ	ARG- 245	3.84	0	Ionic (Protein Cationic)	false
O1X	OH	TYR- 247	2.61	159.02	H-Bond (Protein Donor)	false
C1B	CE1	TYR- 247	3.55	0	Hydrophobic	false
N6A	O	HOH- 422	2.81	156.36	H-Bond (Ligand Donor)	false