scPDB - 2z86 entry

Protein Data Bank Entry:

PDB ID : 2z86

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2007-09-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Chondroitin synthase
ID:	CHS_ECOLX
AC:	Q8L0V4
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	562
EC Number:	2.4.1.175

Chains:

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

Ligand binding site composition:

B-Factor:	51.020
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.121	820.125

% Hydrophobic	% Polar
34.57	65.43
According to VolSite

Ligand :

HET Code:	UGA
Formula:	C15H19N2O18P2
Molecular weight:	577.261 g/mol
DrugBank ID:	DB03041
Buried Surface Area:	63.16 %
Polar Surface area:	336.72 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	3
Aromatic rings:	0
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
-17.0006	59.4221	15.5472

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
O1B	MN	MN- 4	2.2	0	Metal Acceptor	false
O1A	MN	MN- 4	2.11	0	Metal Acceptor	false
C4D	CG	PRO- 439	3.94	0	Hydrophobic	false
C1D	CB	PRO- 439	4.11	0	Hydrophobic	false
O3D	O	PRO- 439	2.72	154.74	H-Bond (Ligand Donor)	false
O2D	O	PRO- 439	3.09	144	H-Bond (Ligand Donor)	false
O2D	N	TYR- 441	2.93	134.79	H-Bond (Protein Donor)	false
C1D	CB	TYR- 441	4.26	0	Hydrophobic	false
N3	OD2	ASP- 469	2.95	166.27	H-Bond (Ligand Donor)	false
O4	ND2	ASN- 496	3.11	161.57	H-Bond (Protein Donor)	false
C1D	CD1	ILE- 499	4.2	0	Hydrophobic	false
C4D	CD1	ILE- 499	3.88	0	Hydrophobic	false
O3'	OD2	ASP- 519	2.59	161.07	H-Bond (Ligand Donor)	false
C3D	CB	ASP- 519	4.02	0	Hydrophobic	false
O3D	OG	SER- 520	2.94	156.67	H-Bond (Protein Donor)	false
O3D	N	SER- 520	2.77	131.24	H-Bond (Protein Donor)	false
O2'	NE2	HIS- 581	3.42	161.98	H-Bond (Protein Donor)	false
O3'	NE2	HIS- 581	3.1	124.78	H-Bond (Protein Donor)	false
O'P	N	ALA- 603	2.74	159.42	H-Bond (Protein Donor)	false
O'Q	N	ALA- 603	3.4	120.04	H-Bond (Protein Donor)	false
O'Q	N	VAL- 604	3.04	131.53	H-Bond (Protein Donor)	false
C4'	CB	ASP- 605	3.92	0	Hydrophobic	false