scPDB - 1c3e entry

Protein Data Bank Entry:

PDB ID : 1c3e

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 1999-07-27

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:	30.867
Number of residues:	35
Including
Standard Amino Acids:	32
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.004	715.500

% Hydrophobic	% Polar
44.34	55.66
According to VolSite

Ligand :

HET Code:	NHR
Formula:	C23H19N4O8
Molecular weight:	479.419 g/mol
DrugBank ID:	DB04264
Buried Surface Area:	62 %
Polar Surface area:	221.52 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	3
Rings:	3
Aromatic rings:	3
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
19.78	4.4954	25.826

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
OE1	NH2	ARG- 64	3.14	162.97	H-Bond (Protein Donor)	false
OE2	NH1	ARG- 64	3.2	162.66	H-Bond (Protein Donor)	false
OE2	CZ	ARG- 64	3.84	0	Ionic (Protein Cationic)	false
C7	CD1	LEU- 85	3.91	0	Hydrophobic	false
C15	CE	MET- 89	4.48	0	Hydrophobic	false
N	O	MET- 89	3.45	139.7	H-Bond (Ligand Donor)	false
OE1	N	ILE- 91	2.74	150.24	H-Bond (Protein Donor)	false
CG	CG1	ILE- 91	3.66	0	Hydrophobic	false
C11	CD1	ILE- 91	3.46	0	Hydrophobic	false
N1	N	LEU- 92	2.98	164.97	H-Bond (Protein Donor)	false
NA2	O	LEU- 92	2.7	145.28	H-Bond (Ligand Donor)	false
C8	CG	LEU- 92	4	0	Hydrophobic	false
OA1	ND2	ASN- 106	3.18	158.92	H-Bond (Protein Donor)	false
C12	CD2	LEU- 118	3.65	0	Hydrophobic	false
C4A	CG1	VAL- 139	4.25	0	Hydrophobic	false
N3	O	THR- 140	2.93	144.38	H-Bond (Ligand Donor)	false
C4A	CD1	LEU- 143	4.17	0	Hydrophobic	false
C12	CD2	LEU- 143	4.03	0	Hydrophobic	false
C13	CG	LEU- 143	4.36	0	Hydrophobic	false
O4	N	ASP- 144	2.68	146.03	H-Bond (Protein Donor)	false
OA1	OD1	ASP- 144	2.56	140.63	H-Bond (Protein Donor)	false
O4	O	HOH- 267	3.18	179.98	H-Bond (Protein Donor)	false