scPDB - 3v0o entry

Protein Data Bank Entry:

PDB ID : 3v0o

Resolution :1.650 Å

Experimental Method : X-ray

Deposition Date : 2011-12-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histo-blood group ABO system transferase
ID:	BGAT_HUMAN
AC:	P16442
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	25.032
Number of residues:	36
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	2
Water Molecules:	3
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.870	837.000

% Hydrophobic	% Polar
51.21	48.79
According to VolSite

Ligand :

HET Code:	4GW
Formula:	C14H13N2O13P2S
Molecular weight:	511.271 g/mol
DrugBank ID:	-
Buried Surface Area:	58.94 %
Polar Surface area:	285.81 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	3
Rings:	3
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
-6.87866	-51.8626	22.9597

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
O2'	O	PHE- 121	2.68	174.96	H-Bond (Ligand Donor)	false
NAV	O	ILE- 123	2.81	161.1	H-Bond (Ligand Donor)	false
OAF	N	ILE- 123	2.85	158.68	H-Bond (Protein Donor)	false
C3'	CE1	TYR- 126	3.7	0	Hydrophobic	false
C2'	CD1	TYR- 126	3.63	0	Hydrophobic	false
OAN	OH	TYR- 126	2.63	129.44	H-Bond (Protein Donor)	false
CBD	CB	TRP- 181	3.81	0	Hydrophobic	false
SBB	CB	TRP- 181	3.59	0	Hydrophobic	false
C1'	CG1	VAL- 184	4.28	0	Hydrophobic	false
O3'	N	VAL- 212	3.12	153.43	H-Bond (Protein Donor)	false
C2'	CG1	VAL- 212	3.7	0	Hydrophobic	false
O3'	OD1	ASP- 213	2.99	137.78	H-Bond (Ligand Donor)	false
CBD	CB	ALA- 350	4.15	0	Hydrophobic	false
OAD	O	VAL- 351	2.85	141.44	H-Bond (Ligand Donor)	false
OAD	N	VAL- 351	2.75	140.26	H-Bond (Protein Donor)	false
OAG	MN	MN- 401	2.12	0	Metal Acceptor	false
OAH	MN	MN- 401	2.09	0	Metal Acceptor	false
O2'	O	HOH- 522	2.82	139.91	H-Bond (Protein Donor)	false
O1	O	HOH- 554	2.74	176.47	H-Bond (Protein Donor)	false
OAE	O	HOH- 639	2.79	161.37	H-Bond (Protein Donor)	false