scPDB - 4kc2 entry

Protein Data Bank Entry:

PDB ID : 4kc2

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2013-04-24

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:	17.099
Number of residues:	29
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	2
Water Molecules:	2
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.503	793.125

% Hydrophobic	% Polar
43.40	56.60
According to VolSite

Ligand :

HET Code:	WS2
Formula:	C22H28N4O12
Molecular weight:	540.477 g/mol
DrugBank ID:	-
Buried Surface Area:	58.42 %
Polar Surface area:	240.46 Å2

Number of
H-Bond Acceptors:	13
H-Bond Donors:	8
Rings:	4
Aromatic rings:	1
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
15.8389	20.535	7.58741

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
C1'	CB	PHE- 121	4.35	0	Hydrophobic	false
O2'	O	PHE- 121	2.61	174.3	H-Bond (Ligand Donor)	false
N3	O	ILE- 123	2.83	169.94	H-Bond (Ligand Donor)	false
O2	N	ILE- 123	2.74	166.49	H-Bond (Protein Donor)	false
C2'	CD2	TYR- 126	3.85	0	Hydrophobic	false
C3'	CE2	TYR- 126	3.92	0	Hydrophobic	false
N19	OH	TYR- 126	3.31	148.57	H-Bond (Protein Donor)	false
C1'	CG1	VAL- 184	4.33	0	Hydrophobic	false
C3'	CB	ASP- 211	4.45	0	Hydrophobic	false
O3'	N	VAL- 212	3.22	145.38	H-Bond (Protein Donor)	false
C2'	CG1	VAL- 212	3.78	0	Hydrophobic	false
O13	MN	MN- 401	2.25	0	Metal Acceptor	false
N19	MN	MN- 401	2.47	0	Metal Acceptor	false
O1'	MN	MN- 401	2.79	0	Metal Acceptor	false
DuAr	MN	MN- 401	3.79	99.19	Pi/Cation	false
O2'	O	HOH- 565	2.68	144.28	H-Bond (Protein Donor)	false