scPDB - 4ee3 entry

Protein Data Bank Entry:

PDB ID : 4ee3

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-03-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Beta-1,4-galactosyltransferase 1
ID:	B4GT1_HUMAN
AC:	P15291
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	40.034
Number of residues:	32
Including
Standard Amino Acids:	29
Non Standard Amino Acids:	2
Water Molecules:	1
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.114	985.500

% Hydrophobic	% Polar
40.41	59.59
According to VolSite

Ligand :

HET Code:	UDH
Formula:	C15H26N3O12P2
Molecular weight:	502.327 g/mol
DrugBank ID:	DB02696
Buried Surface Area:	61.14 %
Polar Surface area:	254.3 Å2

Number of
H-Bond Acceptors:	12
H-Bond Donors:	4
Rings:	2
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
30.7146	0.655625	96.3598

Binding mode :

What is Poseview ?

2D View
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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
C1B	CG	PRO- 183	4.46	0	Hydrophobic	false
O2'	O	PRO- 183	2.78	153.42	H-Bond (Ligand Donor)	false
N3	O	ARG- 185	2.94	176.89	H-Bond (Ligand Donor)	false
O2	N	ARG- 185	2.86	151.77	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 187	4	0	Ionic (Protein Cationic)	false
O1A	NH2	ARG- 187	3.04	158.07	H-Bond (Protein Donor)	false
C1B	CZ	PHE- 222	3.62	0	Hydrophobic	false
C5B	CD	ARG- 224	4.16	0	Hydrophobic	false
C4B	CB	ASP- 248	4.03	0	Hydrophobic	false
O2'	N	VAL- 249	3.13	155.16	H-Bond (Protein Donor)	false
O3'	N	VAL- 249	3.47	137.62	H-Bond (Protein Donor)	false
C2B	CG1	VAL- 249	3.52	0	Hydrophobic	false
O3'	OD2	ASP- 250	3.19	141.69	H-Bond (Ligand Donor)	false
O1B	NZ	LYS- 275	3.44	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 275	2.89	0	Ionic (Protein Cationic)	false
O3B	NZ	LYS- 275	2.89	126.14	H-Bond (Protein Donor)	false
O1B	NE1	TRP- 310	3.05	157.15	H-Bond (Protein Donor)	false
C1'	CE2	TRP- 310	4.37	0	Hydrophobic	false
C4'	CG	ARG- 345	3.99	0	Hydrophobic	false
O1A	MN	MN- 407	2.15	0	Metal Acceptor	false
O3B	MN	MN- 407	1.88	0	Metal Acceptor	false
O4	O	HOH- 599	2.72	132.92	H-Bond (Protein Donor)	false