scPDB - 4wou entry

Protein Data Bank Entry:

PDB ID : 4wou

Resolution :2.120 Å

Experimental Method : X-ray

Deposition Date : 2014-10-16

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phosphoenolpyruvate carboxykinase [GTP]
ID:	PCKG_MYCTA
AC:	A5TYT6
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	419947
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	33.883
Number of residues:	24
Including
Standard Amino Acids:	22
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	MN

Cavity properties

Ligandability	Volume (Å3)
0.664	1711.125

% Hydrophobic	% Polar
36.29	63.71
According to VolSite

Ligand :

HET Code:	GDP
Formula:	C10H12N5O11P2
Molecular weight:	440.177 g/mol
DrugBank ID:	DB04315
Buried Surface Area:	57.81 %
Polar Surface area:	276.39 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	4
Rings:	3
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
39.238	11.2577	35.6531

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
O2B	N	ALA- 272	2.75	156.9	H-Bond (Protein Donor)	false
O3B	N	GLY- 274	3.23	141.12	H-Bond (Protein Donor)	false
O3A	N	GLY- 274	2.88	129.58	H-Bond (Protein Donor)	false
O3B	N	LYS- 275	2.94	154.18	H-Bond (Protein Donor)	false
O1B	N	THR- 276	2.9	154.14	H-Bond (Protein Donor)	false
O2A	N	ASN- 277	2.93	164	H-Bond (Protein Donor)	false
O2A	ND2	ASN- 277	2.75	144.59	H-Bond (Protein Donor)	false
C2'	CE1	PHE- 515	4.17	0	Hydrophobic	false
C1'	CZ	PHE- 515	4.34	0	Hydrophobic	false
O6	N	PHE- 515	2.94	176.71	H-Bond (Protein Donor)	false
O6	ND2	ASN- 518	3	143.75	H-Bond (Protein Donor)	false
O1B	MN	MN- 703	2.26	0	Metal Acceptor	false
O3B	O	HOH- 1022	2.71	151.35	H-Bond (Protein Donor)	false