scPDB - 3nwz entry

Protein Data Bank Entry:

PDB ID : 3nwz

Resolution :2.570 Å

Experimental Method : X-ray

Deposition Date : 2010-07-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	BH2602 protein
ID:	Q9K9P3_BACHD
AC:	Q9K9P3
Organism:	Bacillus halodurans
Reign:	Bacteria
TaxID:	272558
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
B	35 %
C	22 %
D	43 %

Ligand binding site composition:

B-Factor:	58.343
Number of residues:	37
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.141	918.000

% Hydrophobic	% Polar
39.71	60.29
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	54.8 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
26.3033	13.9624	32.7301

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
CDP	CG2	VAL- 109	3.91	0	Hydrophobic	false
CEP	CG2	VAL- 109	3.91	0	Hydrophobic	false
C6P	CB	VAL- 109	4.12	0	Hydrophobic	false
S1P	CB	VAL- 109	4.05	0	Hydrophobic	false
C2P	CB	THR- 110	4.27	0	Hydrophobic	false
CEP	CB	SER- 111	4.06	0	Hydrophobic	false
N8P	O	TYR- 117	3.45	156.17	H-Bond (Ligand Donor)	false
C6P	CB	TYR- 117	3.6	0	Hydrophobic	false
O4A	NE2	HIS- 134	2.94	139.75	H-Bond (Protein Donor)	false
O2A	N	LYS- 137	2.77	138.13	H-Bond (Protein Donor)	false
O5A	N	GLN- 138	2.86	145.77	H-Bond (Protein Donor)	false
O4A	NE	ARG- 139	3.31	140.5	H-Bond (Protein Donor)	false
CCP	CG	ARG- 139	4.34	0	Hydrophobic	false
CCP	CD2	PHE- 162	4.01	0	Hydrophobic	false
CDP	CB	PHE- 162	4.21	0	Hydrophobic	false
CEP	CB	PHE- 162	4.18	0	Hydrophobic	false
N1A	OG	SER- 166	2.81	179.35	H-Bond (Protein Donor)	false