scPDB - 1af7 entry

Protein Data Bank Entry:

PDB ID : 1af7

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 1997-03-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chemotaxis protein methyltransferase
ID:	CHER_SALTY
AC:	P07801
Organism:	Salmonella typhimurium
Reign:	Bacteria
TaxID:	99287
EC Number:	2.1.1.80

Chains:

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

Ligand binding site composition:

B-Factor:	17.160
Number of residues:	41
Including
Standard Amino Acids:	39
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.214	276.750

% Hydrophobic	% Polar
48.78	51.22
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	83.6 %
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
26.7675	24.5993	47.2922

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
N6	O	ALA- 38	2.87	148.37	H-Bond (Ligand Donor)	false
C2'	CB	THR- 90	4.04	0	Hydrophobic	false
O3'	ND2	ASN- 92	2.67	158.08	H-Bond (Protein Donor)	false
CB	CB	THR- 94	3.97	0	Hydrophobic	false
OXT	OG1	THR- 94	2.72	174.42	H-Bond (Protein Donor)	false
OXT	NH1	ARG- 98	3.29	157.15	H-Bond (Protein Donor)	false
N	O	ALA- 123	2.9	155.71	H-Bond (Ligand Donor)	false
C4'	CB	ALA- 123	3.93	0	Hydrophobic	false
CB	CB	SER- 125	3.81	0	Hydrophobic	false
SD	CB	SER- 125	4.17	0	Hydrophobic	false
N	OE1	GLU- 129	2.83	143.7	H-Bond (Ligand Donor)	false
N	OE1	GLU- 129	2.83	0	Ionic (Ligand Cationic)	false
N	OE2	GLU- 129	3.7	0	Ionic (Ligand Cationic)	false
O3'	OD2	ASP- 154	3.06	173.15	H-Bond (Ligand Donor)	false
C1'	CG2	ILE- 155	4.32	0	Hydrophobic	false
N6	OD1	ASN- 212	3.09	140.46	H-Bond (Ligand Donor)	false
N1	N	LEU- 213	2.81	172.59	H-Bond (Protein Donor)	false
N	O	ARG- 230	2.8	149.42	H-Bond (Ligand Donor)	false
CG	CB	ASN- 231	4.39	0	Hydrophobic	false
O	ND2	ASN- 231	2.88	169.49	H-Bond (Protein Donor)	false
C5'	CB	VAL- 232	4.21	0	Hydrophobic	false
C1'	CG2	VAL- 232	4.19	0	Hydrophobic	false
C5'	CE2	TYR- 235	4.29	0	Hydrophobic	false