scPDB - 2bzg entry

Protein Data Bank Entry:

PDB ID : 2bzg

Resolution :1.580 Å

Experimental Method : X-ray

Deposition Date : 2005-08-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Thiopurine S-methyltransferase
ID:	TPMT_HUMAN
AC:	P51580
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	2.1.1.67

Chains:

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

Ligand binding site composition:

B-Factor:	13.651
Number of residues:	38
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.854	637.875

% Hydrophobic	% Polar
52.38	47.62
According to VolSite

Ligand :

HET Code:	SAH
Formula:	C14H20N6O5S
Molecular weight:	384.411 g/mol
DrugBank ID:	DB01752
Buried Surface Area:	73.81 %
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
19.8933	10.3956	14.0483

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
C5'	CZ3	TRP- 29	3.97	0	Hydrophobic	false
C2'	CE3	TRP- 29	3.5	0	Hydrophobic	false
O3'	NE1	TRP- 33	2.84	145.61	H-Bond (Protein Donor)	false
O2'	NE1	TRP- 33	3.31	133.04	H-Bond (Protein Donor)	false
SD	CD1	PHE- 40	3.56	0	Hydrophobic	false
C3'	CZ	PHE- 40	4.43	0	Hydrophobic	false
CG	CD1	PHE- 40	3.77	0	Hydrophobic	false
N	O	LEU- 69	2.76	144.38	H-Bond (Ligand Donor)	false
C1'	CG	LEU- 69	3.99	0	Hydrophobic	false
C4'	CB	LEU- 69	4.02	0	Hydrophobic	false
O3'	OE2	GLU- 90	3.21	124.34	H-Bond (Ligand Donor)	false
O3'	OE1	GLU- 90	2.69	175.31	H-Bond (Ligand Donor)	false
O2'	OE2	GLU- 90	2.66	149.64	H-Bond (Ligand Donor)	false
N3	N	ILE- 91	3.19	144.73	H-Bond (Protein Donor)	false
C1'	CG2	ILE- 91	4.33	0	Hydrophobic	false
N6	OG	SER- 134	3.1	153.04	H-Bond (Ligand Donor)	false
N1	N	ILE- 135	2.96	155.08	H-Bond (Protein Donor)	false
N	O	ARG- 152	2.82	144.8	H-Bond (Ligand Donor)	false
OXT	CZ	ARG- 152	3.9	0	Ionic (Protein Cationic)	false
OXT	NH2	ARG- 152	2.88	157.4	H-Bond (Protein Donor)	false
C5'	CB	ALA- 157	3.79	0	Hydrophobic	false
O	O	HOH- 2036	2.87	179.98	H-Bond (Protein Donor)	false