scPDB - 4aw3 entry

Protein Data Bank Entry:

PDB ID : 4aw3

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2012-05-30

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Mycinamicin IV hydroxylase/epoxidase
ID:	MYCG_MICGR
AC:	Q59523
Organism:	Micromonospora griseorubida
Reign:	Bacteria
TaxID:	28040
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.759
Number of residues:	36
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.369	2271.375

% Hydrophobic	% Polar
53.64	46.36
According to VolSite

Ligand :

HET Code:	MYV
Formula:	C37H62NO12
Molecular weight:	712.888 g/mol
DrugBank ID:	-
Buried Surface Area:	46.78 %
Polar Surface area:	163.88 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	3
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
7.50946	22.9002	-35.8285

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
C31	CD	ARG- 75	3.91	0	Hydrophobic	false
C29	CG	GLU- 77	3.68	0	Hydrophobic	false
C10	CG1	VAL- 79	3.89	0	Hydrophobic	false
C19	CG2	VAL- 79	3.82	0	Hydrophobic	false
O4	O	GLY- 81	3.11	168.91	H-Bond (Ligand Donor)	false
C4	CD2	LEU- 84	4.05	0	Hydrophobic	false
C5	CD2	LEU- 84	4.11	0	Hydrophobic	false
C8	CB	LEU- 84	3.49	0	Hydrophobic	false
O4	N	LEU- 84	3.24	158.33	H-Bond (Protein Donor)	false
C17	CD1	PHE- 168	3.8	0	Hydrophobic	false
C31	CB	SER- 170	3.72	0	Hydrophobic	false
C23	SD	MET- 179	4.2	0	Hydrophobic	false
C20	CE	MET- 179	4.39	0	Hydrophobic	false
C17	SD	MET- 179	3.76	0	Hydrophobic	false
C1	CG2	VAL- 233	4.47	0	Hydrophobic	false
C5	CB	ALA- 234	3.79	0	Hydrophobic	false
C7	CB	ALA- 234	3.92	0	Hydrophobic	false
C4	CB	ALA- 234	4.29	0	Hydrophobic	false
C36	CG	GLU- 237	4.39	0	Hydrophobic	false
C31	CD1	LEU- 386	3.8	0	Hydrophobic	false
C37	CB	LEU- 386	3.94	0	Hydrophobic	false
C37	CG	LEU- 387	4	0	Hydrophobic	false
O6	O	HOH- 2166	3.15	124.22	H-Bond (Protein Donor)	false