scPDB - 1ux0 entry

Protein Data Bank Entry:

PDB ID : 1ux0

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2004-02-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytidine deaminase
ID:	CDD_BACSU
AC:	P19079
Organism:	Bacillus subtilis
Reign:	Bacteria
TaxID:	224308
EC Number:	3.5.4.5

Chains:

Chain Name:	Percentage of Residues within binding site
A	7 %
B	93 %

Ligand binding site composition:

B-Factor:	19.469
Number of residues:	27
Including
Standard Amino Acids:	26
Non Standard Amino Acids:	1
Water Molecules:	0
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
0.917	658.125

% Hydrophobic	% Polar
51.28	48.72
According to VolSite

Ligand :

HET Code:	THU
Formula:	C9H14N2O5
Molecular weight:	230.218 g/mol
DrugBank ID:	DB03562
Buried Surface Area:	71.04 %
Polar Surface area:	99.1 Å2

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

Mass center Coordinates

X	Y	Z
22.6833	53.0918	56.491

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
C5'	CB	SER- 22	4.17	0	Hydrophobic	false
C4'	CD2	PHE- 24	3.91	0	Hydrophobic	false
C2'	CB	ASN- 42	4.12	0	Hydrophobic	false
O3'	ND2	ASN- 42	3.13	178.05	H-Bond (Protein Donor)	false
C3'	CG	GLU- 44	4.44	0	Hydrophobic	false
O3'	OE1	GLU- 44	2.69	161.85	H-Bond (Ligand Donor)	false
C3'	CB	CYS- 51	4.46	0	Hydrophobic	false
C2'	SG	CYS- 53	3.53	0	Hydrophobic	false
O2	N	ALA- 54	3.23	161.26	H-Bond (Protein Donor)	false
N3	OE1	GLU- 55	2.81	160.56	H-Bond (Ligand Donor)	false
O4	OE2	GLU- 55	2.63	142.83	H-Bond (Ligand Donor)	false
O4	N	CYS- 86	2.8	168.23	H-Bond (Protein Donor)	false
C5	CB	CYS- 86	4.33	0	Hydrophobic	false
C5	CE1	PHE- 125	3.83	0	Hydrophobic	false
C5'	CD2	LEU- 130	4.09	0	Hydrophobic	false
O4	ZN	ZN- 1131	2.44	0	Metal Acceptor	false