scPDB - 4oa5 entry

Protein Data Bank Entry:

PDB ID : 4oa5

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2014-01-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	O-methyltransferase family protein
ID:	Q2GKC7_ANAPZ
AC:	Q2GKC7
Organism:	Anaplasma phagocytophilum
Reign:	Bacteria
TaxID:	212042
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	18.966
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	IOD

Cavity properties

Ligandability	Volume (Å3)
0.247	401.625

% Hydrophobic	% Polar
46.22	53.78
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	76.7 %
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
26.98	31.0787	62.664

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
C3'	CD1	LEU- 35	4	0	Hydrophobic	false
SD	CB	ALA- 38	4.15	0	Hydrophobic	false
CB	CG	GLN- 39	4.28	0	Hydrophobic	false
O	N	LEU- 40	2.88	172.16	H-Bond (Protein Donor)	false
N	O	GLY- 64	2.99	153.77	H-Bond (Ligand Donor)	false
SD	CB	CYS- 66	3.86	0	Hydrophobic	false
CB	CB	CYS- 66	3.61	0	Hydrophobic	false
C4'	CB	CYS- 66	4.42	0	Hydrophobic	false
N	OG	SER- 70	2.99	139.9	H-Bond (Ligand Donor)	false
OXT	N	SER- 70	3.15	151.17	H-Bond (Protein Donor)	false
O3'	OE2	GLU- 88	3.13	122.05	H-Bond (Ligand Donor)	false
O3'	OE1	GLU- 88	2.65	163.16	H-Bond (Ligand Donor)	false
O2'	OE2	GLU- 88	2.66	159.56	H-Bond (Ligand Donor)	false
N3	N	LYS- 89	3.28	129.75	H-Bond (Protein Donor)	false
O3'	ND2	ASN- 93	3.37	123.52	H-Bond (Protein Donor)	false
N6	OE2	GLU- 116	2.71	168.14	H-Bond (Ligand Donor)	false
N1	N	ALA- 117	2.84	141.62	H-Bond (Protein Donor)	false
C1'	CB	ALA- 137	4.24	0	Hydrophobic	false
OXT	O	HOH- 403	2.96	159.53	H-Bond (Protein Donor)	false