scPDB - 1pt8 entry

Protein Data Bank Entry:

PDB ID : 1pt8

Resolution :2.200 Å

Experimental Method : X-ray

Deposition Date : 2003-06-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Formyl-CoA:oxalate CoA-transferase
ID:	FCTA_ECOLI
AC:	P69902
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	17 %
B	83 %

Ligand binding site composition:

B-Factor:	41.523
Number of residues:	50
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.936	901.125

% Hydrophobic	% Polar
46.44	53.56
According to VolSite

Ligand :

HET Code:	ACO
Formula:	C23H34N7O17P3S
Molecular weight:	805.539 g/mol
DrugBank ID:	-
Buried Surface Area:	58.88 %
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
-29.7564	76.1016	2.92329

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
S1P	CG1	VAL- 16	3.4	0	Hydrophobic	false
O5P	OG	SER- 18	2.64	131.84	H-Bond (Protein Donor)	false
N6A	O	LEU- 72	2.98	166.28	H-Bond (Ligand Donor)	false
N1A	N	THR- 74	3.49	156.44	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 75	2.8	145.12	H-Bond (Protein Donor)	false
O8A	NZ	LYS- 75	2.8	0	Ionic (Protein Cationic)	false
O5P	ND2	ASN- 96	3	132.61	H-Bond (Protein Donor)	false
O7A	NE2	HIS- 98	3.02	169.33	H-Bond (Protein Donor)	false
O2A	N	HIS- 98	3.08	152.3	H-Bond (Protein Donor)	false
CAP	CB	HIS- 98	3.95	0	Hydrophobic	false
C2B	CB	ALA- 101	3.99	0	Hydrophobic	false
C6P	CG2	ILE- 124	4.1	0	Hydrophobic	false
O4A	NZ	LYS- 137	2.56	176.71	H-Bond (Protein Donor)	false
O4A	NZ	LYS- 137	2.56	0	Ionic (Protein Cationic)	false
CDP	CB	LYS- 137	3.46	0	Hydrophobic	false
N4P	O	ALA- 138	3.28	150.78	H-Bond (Ligand Donor)	false
CDP	CE2	TYR- 139	3.97	0	Hydrophobic	false
CEP	CE1	TYR- 139	4.01	0	Hydrophobic	false
CH3	CD1	TYR- 139	3.75	0	Hydrophobic	false
CCP	CZ	TYR- 139	4.36	0	Hydrophobic	false
C2P	CD1	TYR- 139	4.25	0	Hydrophobic	false
O	N	GLU- 140	2.69	168.01	H-Bond (Protein Donor)	false
C6P	SD	MET- 200	3.68	0	Hydrophobic	false
C2P	CE	MET- 200	3.86	0	Hydrophobic	false
O4A	NE2	GLN- 273	3.37	139.37	H-Bond (Protein Donor)	false
O9P	O	HOH- 1095	2.97	171.42	H-Bond (Protein Donor)	false