scPDB - 4ewn entry

Protein Data Bank Entry:

PDB ID : 4ewn

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2012-04-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Imidazole glycerol phosphate synthase subunit HisF
ID:	HIS6_THEMA
AC:	Q9X0C6
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	4.1.3

Chains:

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

Ligand binding site composition:

B-Factor:	42.600
Number of residues:	34
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.371	732.375

% Hydrophobic	% Polar
52.53	47.47
According to VolSite

Ligand :

HET Code:	0VR
Formula:	C12H15NO9P
Molecular weight:	348.223 g/mol
DrugBank ID:	-
Buried Surface Area:	57.21 %
Polar Surface area:	195.08 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	1
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
15.4701	19.954	21.137

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
C2'	CD2	LEU- 50	4.04	0	Hydrophobic	false
C5	CG2	VAL- 130	3.6	0	Hydrophobic	false
C5	CB	SER- 144	4.43	0	Hydrophobic	false
C3	CG2	THR- 171	4.28	0	Hydrophobic	false
C4	CG1	ILE- 173	4.05	0	Hydrophobic	false
C3'	CG1	VAL- 176	4.21	0	Hydrophobic	false
C1'	CG1	VAL- 176	4.33	0	Hydrophobic	false
C3	CG1	VAL- 176	4.25	0	Hydrophobic	false
O2P	N	GLY- 177	2.84	158.88	H-Bond (Protein Donor)	false
O4'	OG	SER- 201	2.66	162.07	H-Bond (Ligand Donor)	false
O2P	N	GLY- 203	2.76	172.59	H-Bond (Protein Donor)	false
C4'	CD2	LEU- 222	3.6	0	Hydrophobic	false
O3P	N	ALA- 224	2.9	176.57	H-Bond (Protein Donor)	false
C5'	CB	ALA- 224	4.01	0	Hydrophobic	false
O1P	N	SER- 225	3	154.36	H-Bond (Protein Donor)	false
O1P	OG	SER- 225	2.68	156.09	H-Bond (Protein Donor)	false
O3P	O	HOH- 502	2.64	167.4	H-Bond (Protein Donor)	false
O3P	O	HOH- 503	2.57	179.95	H-Bond (Protein Donor)	false
O2P	O	HOH- 532	2.77	179.97	H-Bond (Protein Donor)	false