scPDB - 4usq entry

Protein Data Bank Entry:

PDB ID : 4usq

Resolution :2.390 Å

Experimental Method : X-ray

Deposition Date : 2014-07-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Pyridine nucleotide-disulfide oxidoreductase
ID:	I3IEE4_9GAMM
AC:	I3IEE4
Organism:	Cellvibrio sp. BR
Reign:	Bacteria
TaxID:	1134474
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	32.235
Number of residues:	62
Including
Standard Amino Acids:	60
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.333	1117.125

% Hydrophobic	% Polar
51.36	48.64
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	68.42 %
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
23.189	14.1646	6.55185

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
O2'	NE2	GLN- 23	2.51	155.09	H-Bond (Protein Donor)	false
C5'	CG	GLN- 23	3.97	0	Hydrophobic	false
O2P	N	ALA- 24	2.86	162.5	H-Bond (Protein Donor)	false
O3B	OD2	ASP- 43	3.36	123.62	H-Bond (Ligand Donor)	false
C1B	CB	ALA- 44	4.29	0	Hydrophobic	false
N3A	N	ALA- 44	2.96	120.39	H-Bond (Protein Donor)	false
C3B	CG	GLU- 45	4.29	0	Hydrophobic	false
O2B	OE2	GLU- 45	2.6	141.29	H-Bond (Ligand Donor)	false
O1A	N	ALA- 51	2.81	173.42	H-Bond (Protein Donor)	false
C4'	CE2	TRP- 52	3.97	0	Hydrophobic	false
C3'	CZ2	TRP- 52	3.7	0	Hydrophobic	false
C7M	CH2	TRP- 56	3.34	0	Hydrophobic	false
C6	CD1	LEU- 59	4.3	0	Hydrophobic	false
O4	N	PHE- 62	2.73	146.3	H-Bond (Protein Donor)	false
N6A	O	VAL- 109	2.67	154.84	H-Bond (Ligand Donor)	false
N1A	N	VAL- 109	2.84	161.77	H-Bond (Protein Donor)	false
C2B	CD	ARG- 141	4.38	0	Hydrophobic	false
O2B	NE	ARG- 141	3.07	143.14	H-Bond (Protein Donor)	false
C8M	CE1	PHE- 292	3.98	0	Hydrophobic	false
O2	N	LEU- 340	2.79	151.71	H-Bond (Protein Donor)	false
O1P	O	HOH- 2003	2.95	135.06	H-Bond (Protein Donor)	false