scPDB - 1c2t entry

Protein Data Bank Entry:

PDB ID : 1c2t

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 1999-07-26

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
B	100 %

Ligand binding site composition:

B-Factor:	33.921
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.190	830.250

% Hydrophobic	% Polar
47.15	52.85
According to VolSite

Ligand :

HET Code:	NHS
Formula:	C23H19N4O8
Molecular weight:	479.419 g/mol
DrugBank ID:	DB02540
Buried Surface Area:	59.67 %
Polar Surface area:	216.96 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
41.4037	20.7161	4.85349

Binding mode :

What is Poseview ?

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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	2.79	151.75	H-Bond (Protein Donor)	false
OE1	CZ	ARG- 64	3.81	0	Ionic (Protein Cationic)	false
C7	CD1	LEU- 85	4.15	0	Hydrophobic	false
N	O	MET- 89	3.41	157.87	H-Bond (Ligand Donor)	false
C15	CE	MET- 89	3.68	0	Hydrophobic	false
C8	CB	ILE- 91	4.46	0	Hydrophobic	false
CB	CD1	ILE- 91	4.41	0	Hydrophobic	false
CG	CG1	ILE- 91	4.27	0	Hydrophobic	false
C11	CG1	ILE- 91	3.64	0	Hydrophobic	false
N1	N	LEU- 92	3.08	158.33	H-Bond (Protein Donor)	false
NA2	O	LEU- 92	3.08	159.02	H-Bond (Ligand Donor)	false
C8	CG	LEU- 92	3.79	0	Hydrophobic	false
OA2	ND2	ASN- 106	2.63	145.67	H-Bond (Protein Donor)	false
C11	CD2	LEU- 118	3.64	0	Hydrophobic	false
C4A	CG1	VAL- 139	4.27	0	Hydrophobic	false
NA2	O	THR- 140	3.14	125.85	H-Bond (Ligand Donor)	false
N3	O	THR- 140	2.74	137.58	H-Bond (Ligand Donor)	false
C4A	CD1	LEU- 143	4.43	0	Hydrophobic	false
C12	CD1	LEU- 143	3.73	0	Hydrophobic	false
O4	N	ASP- 144	2.83	168.21	H-Bond (Protein Donor)	false
O4	O	HOH- 247	3.42	123.12	H-Bond (Protein Donor)	false