scPDB - 4nwz entry

Protein Data Bank Entry:

PDB ID : 4nwz

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2013-12-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	FAD-dependent pyridine nucleotide-disulfide oxidoreductase
ID:	F5L3B8_9BACI
AC:	F5L3B8
Organism:	Caldalkalibacillus thermarum TA2.A1
Reign:	Bacteria
TaxID:	986075
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	93.626
Number of residues:	55
Including
Standard Amino Acids:	55
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.250	2490.750

% Hydrophobic	% Polar
48.24	51.76
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	64.67 %
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
24.3545	-33.0829	29.9586

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'	CD2	TYR- 13	3.8	0	Hydrophobic	false
O1P	N	GLY- 14	3.23	166.66	H-Bond (Protein Donor)	false
O3B	OD1	ASN- 37	2.86	168.41	H-Bond (Ligand Donor)	false
O2B	OD1	ASN- 37	3.33	137.42	H-Bond (Ligand Donor)	false
N3A	N	LYS- 38	3.35	128.82	H-Bond (Protein Donor)	false
C3B	CZ	TYR- 43	3.94	0	Hydrophobic	false
O1A	OG1	THR- 45	2.99	156.23	H-Bond (Protein Donor)	false
C3'	CG2	THR- 45	4.49	0	Hydrophobic	false
C8M	CG2	THR- 45	4.17	0	Hydrophobic	false
C6	CB	THR- 46	4.06	0	Hydrophobic	false
C9A	CG2	THR- 46	3.92	0	Hydrophobic	false
C2'	CG2	THR- 46	4.01	0	Hydrophobic	false
C7M	CB	HIS- 49	3.79	0	Hydrophobic	false
N6A	O	VAL- 81	3.28	147.53	H-Bond (Ligand Donor)	false
N1A	N	VAL- 81	3.03	164.44	H-Bond (Protein Donor)	false
C7M	CG2	ILE- 126	4.45	0	Hydrophobic	false
C8M	CG2	THR- 166	4.24	0	Hydrophobic	false
C7M	CG2	THR- 166	3.99	0	Hydrophobic	false
O3'	OD2	ASP- 299	2.95	153.92	H-Bond (Ligand Donor)	false
C5'	CB	ASP- 299	4.47	0	Hydrophobic	false
O2P	N	ASP- 299	3.02	163.63	H-Bond (Protein Donor)	false
N1	N	ALA- 316	3.12	172.09	H-Bond (Protein Donor)	false
C2'	CB	ALA- 316	3.8	0	Hydrophobic	false
C4'	CB	ALA- 316	4.16	0	Hydrophobic	false
O2	N	GLN- 317	3.16	169.75	H-Bond (Protein Donor)	false