scPDB - 4g67 entry

Protein Data Bank Entry:

PDB ID : 4g67

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2012-07-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized ACR, COG1565 superfamily
ID:	Q2T1U7_BURTA
AC:	Q2T1U7
Organism:	Burkholderia thailandensis
Reign:	Bacteria
TaxID:	271848
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	10.857
Number of residues:	42
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	9
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.631	482.625

% Hydrophobic	% Polar
64.34	35.66
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	70.75 %
Polar Surface area:	212.38 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
18.9297	-9.64754	-19.8937

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
C2'	CE1	TYR- 65	3.95	0	Hydrophobic	false
SD	CE1	TYR- 72	4.14	0	Hydrophobic	false
C5'	CZ	TYR- 72	4.34	0	Hydrophobic	false
C3'	CD1	TYR- 72	3.53	0	Hydrophobic	false
C2'	CG	TYR- 72	3.86	0	Hydrophobic	false
SD	CE1	PHE- 79	3.85	0	Hydrophobic	false
CB	CE1	PHE- 79	3.78	0	Hydrophobic	false
SD	CZ	PHE- 89	4.39	0	Hydrophobic	false
CG	CG2	THR- 91	4.42	0	Hydrophobic	false
O	OG1	THR- 91	2.67	176.55	H-Bond (Protein Donor)	false
OXT	OG1	THR- 91	3.32	123.49	H-Bond (Protein Donor)	false
N	O	GLY- 123	2.72	154.64	H-Bond (Ligand Donor)	false
N	O	ASN- 192	2.76	155.94	H-Bond (Ligand Donor)	false
OXT	ND2	ASN- 192	2.81	154.96	H-Bond (Protein Donor)	false
CG	CB	GLU- 193	4.1	0	Hydrophobic	false
C4'	CG2	VAL- 194	4.44	0	Hydrophobic	false
C5'	CB	ALA- 197	4.03	0	Hydrophobic	false
O3'	O	HOH- 613	2.74	159.56	H-Bond (Protein Donor)	false
O	O	HOH- 634	2.72	179.99	H-Bond (Protein Donor)	false
O2'	O	HOH- 679	2.72	165	H-Bond (Ligand Donor)	false