scPDB - 4ggz entry

Protein Data Bank Entry:

PDB ID : 4ggz

Resolution :1.750 Å

Experimental Method : X-ray

Deposition Date : 2012-08-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Bll1558 protein
ID:	Q89U61_BRADU
AC:	Q89U61
Organism:	Bradyrhizobium diazoefficiens
Reign:	Bacteria
TaxID:	224911
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	17.480
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.750	340.875

% Hydrophobic	% Polar
53.47	46.53
According to VolSite

Ligand :

HET Code:	BTN
Formula:	C10H15N2O3S
Molecular weight:	243.303 g/mol
DrugBank ID:	DB00121
Buried Surface Area:	85.52 %
Polar Surface area:	106.55 Å2

Number of
H-Bond Acceptors:	4
H-Bond Donors:	2
Rings:	2
Aromatic rings:	0
Anionic atoms:	1
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	5

Mass center Coordinates

X	Y	Z
27.4208	4.41825	30.3488

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
O3	ND2	ASN- 15	2.87	171.26	H-Bond (Protein Donor)	false
O3	OG	SER- 19	2.61	153.68	H-Bond (Protein Donor)	false
C7	CB	ASN- 37	4.35	0	Hydrophobic	false
N2	OD1	ASN- 37	2.93	169.2	H-Bond (Ligand Donor)	false
C9	CB	PHE- 42	4.12	0	Hydrophobic	false
C7	CD2	PHE- 42	3.66	0	Hydrophobic	false
O12	N	ALA- 43	3.1	173.8	H-Bond (Protein Donor)	false
C10	CB	CYS- 44	4.27	0	Hydrophobic	false
C10	CG	PHE- 66	3.7	0	Hydrophobic	false
C9	CD2	PHE- 66	3.95	0	Hydrophobic	false
C8	CE1	PHE- 66	3.93	0	Hydrophobic	false
C7	CZ	PHE- 66	4.22	0	Hydrophobic	false
S1	CZ	PHE- 66	4.19	0	Hydrophobic	false
C10	CB	CYS- 69	3.86	0	Hydrophobic	false
O11	OG	SER- 71	2.65	169.22	H-Bond (Protein Donor)	false
S1	CB	THR- 73	3.84	0	Hydrophobic	false
C6	CG2	THR- 73	3.9	0	Hydrophobic	false
S1	CZ2	TRP- 75	3.46	0	Hydrophobic	false
C6	CD2	TRP- 88	3.44	0	Hydrophobic	false
C8	CD1	LEU- 90	4.1	0	Hydrophobic	false
N1	OD2	ASP- 106	2.87	173.27	H-Bond (Ligand Donor)	false