scPDB - 1gar entry

Protein Data Bank Entry:

PDB ID : 1gar

Resolution :1.960 Å

Experimental Method : X-ray

Deposition Date : 1994-12-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Phosphoribosylglycinamide formyltransferase
ID:	PUR3_ECOLI
AC:	P08179
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	33.806
Number of residues:	44
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.710	330.750

% Hydrophobic	% Polar
52.04	47.96
According to VolSite

Ligand :

HET Code:	U89
Formula:	C27H34N7O12PS
Molecular weight:	711.637 g/mol
DrugBank ID:	-
Buried Surface Area:	54.14 %
Polar Surface area:	359.79 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	5
Rings:	2
Aromatic rings:	1
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	21

Mass center Coordinates

X	Y	Z
47.5833	4.94333	-8.95617

Binding mode :

What is Poseview ?

2D View
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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
OP1	N	GLY- 11	2.84	162.42	H-Bond (Protein Donor)	false
OP3	N	GLY- 11	3.44	123.83	H-Bond (Protein Donor)	false
OP3	OG	SER- 12	2.77	144.07	H-Bond (Protein Donor)	false
OP3	N	SER- 12	2.91	151.95	H-Bond (Protein Donor)	false
OP2	N	ASN- 13	3.01	156.19	H-Bond (Protein Donor)	false
OP2	ND2	ASN- 13	2.9	151.11	H-Bond (Protein Donor)	false
OE1	NH2	ARG- 64	2.87	149	H-Bond (Protein Donor)	false
OE1	NH1	ARG- 64	2.96	143.81	H-Bond (Protein Donor)	false
OE2	NH1	ARG- 64	3.02	126.2	H-Bond (Protein Donor)	false
OE1	CZ	ARG- 64	3.35	0	Ionic (Protein Cationic)	false
OE2	CZ	ARG- 64	3.73	0	Ionic (Protein Cationic)	false
N	O	MET- 89	2.92	144.07	H-Bond (Ligand Donor)	false
S	SD	MET- 89	3.41	0	Hydrophobic	false
C24	CE	MET- 89	4	0	Hydrophobic	false
CG	CG	ARG- 90	4.24	0	Hydrophobic	false
OE2	CZ	ARG- 90	3.72	0	Ionic (Protein Cationic)	false
N21	O	ARG- 90	2.73	141.61	H-Bond (Ligand Donor)	false
OE1	N	ILE- 91	2.99	171.9	H-Bond (Protein Donor)	false
C26	CG1	ILE- 91	3.29	0	Hydrophobic	false
N18	O	LEU- 92	2.89	145.79	H-Bond (Ligand Donor)	false
N19	N	LEU- 92	2.93	164.34	H-Bond (Protein Donor)	false
C12	CD2	LEU- 143	4.41	0	Hydrophobic	false
C27	CD2	LEU- 143	4.38	0	Hydrophobic	false
C12	CB	ASP- 144	4.35	0	Hydrophobic	false
O15	N	ASP- 144	2.78	146.13	H-Bond (Protein Donor)	false
OP1	O	HOH- 216	2.86	140.47	H-Bond (Protein Donor)	false
O15	O	HOH- 345	2.94	179.96	H-Bond (Protein Donor)	false