scPDB - 1krr entry

Protein Data Bank Entry:

PDB ID : 1krr

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2002-01-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Galactoside O-acetyltransferase
ID:	THGA_ECOLI
AC:	P07464
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.3.1.18

Chains:

Chain Name:	Percentage of Residues within binding site
A	60 %
B	40 %

Ligand binding site composition:

B-Factor:	16.786
Number of residues:	49
Including
Standard Amino Acids:	48
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.985	1579.500

% Hydrophobic	% Polar
45.51	54.49
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	47.13 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	20

Mass center Coordinates

X	Y	Z
-12.7114	-27.7595	-17.575

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
O	ND2	ASN- 85	2.71	162.04	H-Bond (Protein Donor)	false
C2P	CB	ALA- 105	4.28	0	Hydrophobic	false
CH3	CB	ALA- 105	3.46	0	Hydrophobic	false
CEP	CZ3	TRP- 139	3.92	0	Hydrophobic	false
C6P	CZ2	TRP- 139	4.19	0	Hydrophobic	false
C2P	CZ2	TRP- 139	4.26	0	Hydrophobic	false
O5P	N	SER- 142	2.57	140.65	H-Bond (Protein Donor)	false
CEP	CG1	VAL- 157	4.44	0	Hydrophobic	false
N6A	O	ALA- 160	3.05	159.18	H-Bond (Ligand Donor)	false
O9P	N	ALA- 160	3.13	156.72	H-Bond (Protein Donor)	false
C6P	CB	ALA- 160	4.38	0	Hydrophobic	false
O2B	OG1	THR- 165	3.25	157.56	H-Bond (Ligand Donor)	false
O7A	NZ	LYS- 166	3.71	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 166	3.79	0	Ionic (Protein Cationic)	false
CDP	CG1	VAL- 173	4.45	0	Hydrophobic	false
C1B	CG	PRO- 178	4.05	0	Hydrophobic	false
O7A	NH2	ARG- 180	3.3	129.42	H-Bond (Protein Donor)	false
O5A	NH1	ARG- 183	2.99	125.34	H-Bond (Protein Donor)	false