scPDB - 3ing entry

Protein Data Bank Entry:

PDB ID : 3ing

Resolution :1.950 Å

Experimental Method : X-ray

Deposition Date : 2009-08-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Homoserine dehydrogenase related protein
ID:	Q9HIZ7_THEAC
AC:	Q9HIZ7
Organism:	Thermoplasma acidophilum
Reign:	Archaea
TaxID:	273075
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	25.049
Number of residues:	52
Including
Standard Amino Acids:	47
Non Standard Amino Acids:	0
Water Molecules:	5
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.291	384.750

% Hydrophobic	% Polar
29.82	70.18
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	58.17 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
34.6862	30.8829	4.24952

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
O3B	N	THR- 11	2.97	154.81	H-Bond (Protein Donor)	false
O1A	N	ASN- 13	3.15	167.8	H-Bond (Protein Donor)	false
O2N	N	VAL- 14	2.87	170.78	H-Bond (Protein Donor)	false
C5D	CG2	VAL- 14	4.32	0	Hydrophobic	false
C3N	CG2	VAL- 14	3.95	0	Hydrophobic	false
O2B	N	SER- 42	3.02	135.79	H-Bond (Protein Donor)	false
O2B	OG	SER- 42	3.43	125.74	H-Bond (Protein Donor)	false
O1X	N	SER- 42	3.24	152.9	H-Bond (Protein Donor)	false
O1X	OG	SER- 42	2.59	158.34	H-Bond (Protein Donor)	false
C2B	CB	SER- 42	4.33	0	Hydrophobic	false
O1X	NZ	LYS- 60	3.94	0	Ionic (Protein Cationic)	false
O2X	NZ	LYS- 60	2.72	0	Ionic (Protein Cationic)	false
O2X	NZ	LYS- 60	2.72	173.68	H-Bond (Protein Donor)	false
O3D	O	THR- 89	2.8	168.86	H-Bond (Ligand Donor)	false
C5B	CG	PRO- 90	3.77	0	Hydrophobic	false
C4D	CB	ALA- 115	4.4	0	Hydrophobic	false
N7N	O	GLY- 198	2.93	159.38	H-Bond (Ligand Donor)	false
O2D	OE1	GLU- 201	3.45	125.71	H-Bond (Ligand Donor)	false
O2D	OE2	GLU- 201	2.66	175.65	H-Bond (Ligand Donor)	false
O2A	OG	SER- 202	2.72	149.37	H-Bond (Protein Donor)	false
O7N	OG1	THR- 308	3.25	171.04	H-Bond (Protein Donor)	false
C4N	CG2	THR- 308	3.56	0	Hydrophobic	false
O2N	O	HOH- 344	2.73	179.97	H-Bond (Protein Donor)	false
O1X	O	HOH- 418	2.7	179.98	H-Bond (Protein Donor)	false