scPDB - 2g2z entry

Protein Data Bank Entry:

PDB ID : 2g2z

Resolution :2.800 Å

Experimental Method : X-ray

Deposition Date : 2006-02-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Malonyl CoA-acyl carrier protein transacylase
ID:	FABD_ECOLI
AC:	P0AAI9
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	2.3.1.39

Chains:

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

Ligand binding site composition:

B-Factor:	47.748
Number of residues:	33
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.150	678.375

% Hydrophobic	% Polar
47.76	52.24
According to VolSite

Ligand :

HET Code:	COZ
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	-
Buried Surface Area:	33.48 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
78.9476	14.7158	16.8144

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
C2P	CB	GLN- 11	3.84	0	Hydrophobic	false
C1B	CG2	ILE- 136	3.49	0	Hydrophobic	false
N6A	OG	SER- 163	3.21	126.25	H-Bond (Ligand Donor)	false
OAP	NE2	GLN- 166	2.8	126.59	H-Bond (Protein Donor)	false
N8P	OE1	GLN- 166	3.01	169.86	H-Bond (Ligand Donor)	false
O3B	NH1	ARG- 190	3.35	146.39	H-Bond (Protein Donor)	false
O8A	CZ	ARG- 190	2.7	0	Ionic (Protein Cationic)	false
S1P	CD2	LEU- 194	4.31	0	Hydrophobic	false
S1P	CG2	VAL- 196	4	0	Hydrophobic	false
CAP	CG1	VAL- 280	4.19	0	Hydrophobic	false