scPDB - 3zgf entry

Protein Data Bank Entry:

PDB ID : 3zgf

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2012-12-17

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
B	100 %

Ligand binding site composition:

B-Factor:	23.875
Number of residues:	46
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.019	347.625

% Hydrophobic	% Polar
44.66	55.34
According to VolSite

Ligand :

HET Code:	IUG
Formula:	C22H27N3O19P2
Molecular weight:	699.406 g/mol
DrugBank ID:	-
Buried Surface Area:	54.77 %
Polar Surface area:	351.64 Å2

Number of
H-Bond Acceptors:	19
H-Bond Donors:	6
Rings:	4
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-13.3259	18.8971	-22.6279

Binding mode :

What is Poseview ?

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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
OAE	MN	MN- 1	2.33	0	Metal Acceptor	false
OAL	MN	MN- 1	2.27	0	Metal Acceptor	false
O2'	O	PHE- 121	2.64	170.45	H-Bond (Ligand Donor)	false
C1'	CB	PHE- 121	4.14	0	Hydrophobic	false
OAB	N	ILE- 123	2.76	163.75	H-Bond (Protein Donor)	false
NAW	O	ILE- 123	2.74	177.14	H-Bond (Ligand Donor)	false
C3'	CE2	TYR- 126	3.63	0	Hydrophobic	false
C2'	CD2	TYR- 126	3.54	0	Hydrophobic	false
OAD	OH	TYR- 126	2.57	129.04	H-Bond (Protein Donor)	false
C1'	CG1	VAL- 184	4.13	0	Hydrophobic	false
C5'	CB	SER- 185	4.28	0	Hydrophobic	false
O2	OD2	ASP- 211	3.39	158.27	H-Bond (Ligand Donor)	false
O3'	N	VAL- 212	3.04	152.94	H-Bond (Protein Donor)	false
C2'	CG1	VAL- 212	3.72	0	Hydrophobic	false
O3'	OD1	ASP- 213	3.05	135.51	H-Bond (Ligand Donor)	false
O4	NE2	HIS- 233	3.25	123.06	H-Bond (Protein Donor)	false
C2	CB	ALA- 268	4.32	0	Hydrophobic	false
O4	OE2	GLU- 303	3.41	138.88	H-Bond (Ligand Donor)	false
CBD	CD1	LEU- 329	4.25	0	Hydrophobic	false
CAQ	CD1	LEU- 329	3.89	0	Hydrophobic	false
CAQ	CD1	LEU- 330	4.36	0	Hydrophobic	false
O2'	O	HOH- 2048	2.7	174.09	H-Bond (Protein Donor)	false
O3	O	HOH- 2222	2.56	158.28	H-Bond (Ligand Donor)	false