scPDB - 2q29 entry

Protein Data Bank Entry:

PDB ID : 2q29

Resolution :1.820 Å

Experimental Method : X-ray

Deposition Date : 2007-05-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Oxalyl-CoA decarboxylase
ID:	OXC_ECOLI
AC:	P0AFI0
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	4.1.1.8

Chains:

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

Ligand binding site composition:

B-Factor:	23.391
Number of residues:	24
Including
Standard Amino Acids:	23
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.488	783.000

% Hydrophobic	% Polar
37.07	62.93
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	42.07 %
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
-27.6286	-60.6058	-20.345

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
C2B	CB	ARG- 264	4.24	0	Hydrophobic	false
O2B	N	ARG- 264	3.18	153.54	H-Bond (Protein Donor)	false
O5A	CZ	ARG- 264	3.73	0	Ionic (Protein Cationic)	false
O7A	OG	SER- 265	2.61	175.1	H-Bond (Protein Donor)	false
O8A	N	SER- 265	2.93	162.15	H-Bond (Protein Donor)	false
O9A	ND2	ASN- 355	3.15	161.91	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 403	2.81	159.53	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 403	3.74	0	Ionic (Protein Cationic)	false
N6A	O	ASN- 404	2.84	138.78	H-Bond (Ligand Donor)	false
O1A	ND2	ASN- 404	3.04	170.6	H-Bond (Protein Donor)	false