scPDB - 4x7u entry

Protein Data Bank Entry:

PDB ID : 4x7u

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2014-12-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mycinamicin III 3''-O-methyltransferase
ID:	MYCF_MICGR
AC:	Q49492
Organism:	Micromonospora griseorubida
Reign:	Bacteria
TaxID:	28040
EC Number:	2.1.1.237

Chains:

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

Ligand binding site composition:

B-Factor:	14.502
Number of residues:	34
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	2
Water Molecules:	4
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.957	742.500

% Hydrophobic	% Polar
46.36	53.64
According to VolSite

Ligand :

HET Code:	ZM3
Formula:	C36H60NO11
Molecular weight:	682.862 g/mol
DrugBank ID:	-
Buried Surface Area:	37.86 %
Polar Surface area:	154.65 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	3
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-14.074	-6.27388	77.2692

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
C27	CB	ALA- 30	3.79	0	Hydrophobic	false
C11	CD2	LEU- 32	4.45	0	Hydrophobic	false
C12	CD2	LEU- 32	4.36	0	Hydrophobic	false
C18	CD2	LEU- 32	4.21	0	Hydrophobic	false
C21	CD2	LEU- 32	4.18	0	Hydrophobic	false
C31	CE1	TYR- 49	4.17	0	Hydrophobic	false
C32	CE1	TYR- 49	4.19	0	Hydrophobic	false
C27	CZ	TYR- 49	3.89	0	Hydrophobic	false
C32	SD	MET- 56	3.52	0	Hydrophobic	false
C33	SD	MET- 56	3.84	0	Hydrophobic	false
C7	CG	MET- 132	4.28	0	Hydrophobic	false
C28	CD2	LEU- 134	3.65	0	Hydrophobic	false
C26	CG	TYR- 137	3.63	0	Hydrophobic	false
C27	CD1	TYR- 137	3.7	0	Hydrophobic	false
C28	CD2	TYR- 137	4.04	0	Hydrophobic	false
C27	CG1	VAL- 141	4.17	0	Hydrophobic	false
C32	CG2	VAL- 141	4.16	0	Hydrophobic	false
C32	CD1	LEU- 143	4.39	0	Hydrophobic	false
O9	OD2	ASP- 191	2.84	163.23	H-Bond (Ligand Donor)	false
C37	SG	CYS- 219	3.52	0	Hydrophobic	false
C30	CD1	ILE- 220	4.33	0	Hydrophobic	false
C36	CD1	ILE- 220	3.94	0	Hydrophobic	false
O10	OE1	GLN- 246	2.77	137.67	H-Bond (Ligand Donor)	false
C37	CG	GLN- 246	4.3	0	Hydrophobic	false
O9	MG	MG- 301	2.25	0	Metal Acceptor	false
O10	MG	MG- 301	2.4	0	Metal Acceptor	false
O10	O	HOH- 516	2.96	161.42	H-Bond (Protein Donor)	false
O5	O	HOH- 577	3.11	123.76	H-Bond (Protein Donor)	false