scPDB - 1tw2 entry

Protein Data Bank Entry:

PDB ID : 1tw2

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2004-06-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Carminomycin 4-O-methyltransferase DnrK
ID:	DNRK_STRPE
AC:	Q06528
Organism:	Streptomyces peucetius
Reign:	Bacteria
TaxID:	1950
EC Number:	2.1.1.292

Chains:

Chain Name:	Percentage of Residues within binding site
A	5 %
B	95 %

Ligand binding site composition:

B-Factor:	26.520
Number of residues:	38
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.230	1400.625

% Hydrophobic	% Polar
53.73	46.27
According to VolSite

Ligand :

HET Code:	ERT
Formula:	C31H36NO11
Molecular weight:	598.618 g/mol
DrugBank ID:	DB03199
Buried Surface Area:	56.02 %
Polar Surface area:	179.14 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	5
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
45.3234	35.9355	16.7877

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
C10	CH2	TRP- 105	4.31	0	Hydrophobic	false
C40	CZ	PHE- 155	4.11	0	Hydrophobic	false
C2	CE1	PHE- 155	3.44	0	Hydrophobic	false
C16	CD2	LEU- 159	4.49	0	Hydrophobic	false
C40	CD1	LEU- 159	3.67	0	Hydrophobic	false
C4'	CB	ALA- 166	4.5	0	Hydrophobic	false
C1'	CZ	PHE- 252	3.97	0	Hydrophobic	false
C2'	CE1	PHE- 252	3.74	0	Hydrophobic	false
O4	ND2	ASN- 256	2.75	153.03	H-Bond (Protein Donor)	false
C22	CB	GLU- 298	4.32	0	Hydrophobic	false
C16	CD1	LEU- 299	4.32	0	Hydrophobic	false
C7	CD2	LEU- 299	4.35	0	Hydrophobic	false
O10	NH2	ARG- 302	3.41	135.57	H-Bond (Protein Donor)	false
C16	SD	MET- 303	4.34	0	Hydrophobic	false
C3	CE	MET- 303	3.52	0	Hydrophobic	false
C3	CD1	LEU- 307	4.03	0	Hydrophobic	false
C6'	CD1	LEU- 343	3.44	0	Hydrophobic	false