scPDB - 1u7w entry

Protein Data Bank Entry:

PDB ID : 1u7w

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2004-08-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Coenzyme A biosynthesis bifunctional protein CoaBC
ID:	COABC_ECOLI
AC:	P0ABQ0
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	6.3.2.5

Chains:

Chain Name:	Percentage of Residues within binding site
A	97 %
B	3 %

Ligand binding site composition:

B-Factor:	60.052
Number of residues:	32
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.938	1282.500

% Hydrophobic	% Polar
36.58	63.42
According to VolSite

Ligand :

HET Code:	CTP
Formula:	C9H12N3O14P3
Molecular weight:	479.125 g/mol
DrugBank ID:	DB02431
Buried Surface Area:	56.76 %
Polar Surface area:	308.95 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	3
Rings:	2
Aromatic rings:	0
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
36.0378	57.2272	143.243

Binding mode :

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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
O2'	O	ALA- 275	2.61	164.56	H-Bond (Ligand Donor)	false
O1A	NZ	LYS- 289	3.25	123.13	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 289	2.6	150.52	H-Bond (Protein Donor)	false
O1A	NZ	LYS- 289	3.25	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 289	3.41	0	Ionic (Protein Cationic)	false
O1G	NZ	LYS- 289	3.98	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 289	2.6	0	Ionic (Protein Cationic)	false
N4	O	PRO- 308	2.93	160.25	H-Bond (Ligand Donor)	false
N3	N	ILE- 310	3.09	136.22	H-Bond (Protein Donor)	false
O2	N	VAL- 311	2.91	155.72	H-Bond (Protein Donor)	false
C1'	CG1	VAL- 311	3.69	0	Hydrophobic	false
C4'	CG1	VAL- 311	4.43	0	Hydrophobic	false
C3'	CB	PHE- 327	4.45	0	Hydrophobic	false
O3'	N	PHE- 327	3.05	159.92	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 341	2.97	161.02	H-Bond (Protein Donor)	false
O2G	NZ	LYS- 341	3.07	136.72	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 341	2.97	0	Ionic (Protein Cationic)	false
O2G	NZ	LYS- 341	3.07	0	Ionic (Protein Cationic)	false
O1B	NZ	LYS- 345	2.81	152.49	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 345	2.81	0	Ionic (Protein Cationic)	false
O1A	CA	CA- 501	2.14	0	Metal Acceptor	false
O2B	CA	CA- 501	2.12	0	Metal Acceptor	false