scPDB - 4eqg entry

Protein Data Bank Entry:

PDB ID : 4eqg

Resolution :1.520 Å

Experimental Method : X-ray

Deposition Date : 2012-04-18

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Histidine triad nucleotide-binding protein 1
ID:	HINT1_HUMAN
AC:	P49773
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3

Chains:

Chain Name:	Percentage of Residues within binding site
A	10 %
B	90 %

Ligand binding site composition:

B-Factor:	10.833
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.775	394.875

% Hydrophobic	% Polar
53.85	46.15
According to VolSite

Ligand :

HET Code:	A5A
Formula:	C13H19N7O7S
Molecular weight:	417.398 g/mol
DrugBank ID:	DB03376
Buried Surface Area:	61.62 %
Polar Surface area:	229.86 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
30.1116	5.28186	28.1529

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
C5'	CZ	PHE- 19	4.24	0	Hydrophobic	false
O3'	OD2	ASP- 43	2.53	170.7	H-Bond (Ligand Donor)	false
O3'	OD1	ASP- 43	3.28	128.76	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 43	2.59	145.92	H-Bond (Ligand Donor)	false
N3	N	ILE- 44	3.37	163.27	H-Bond (Protein Donor)	false
C4'	CD1	LEU- 53	3.96	0	Hydrophobic	false
C1'	CD1	LEU- 53	4.09	0	Hydrophobic	false
O1S	ND2	ASN- 99	2.86	154.06	H-Bond (Protein Donor)	false
N	O	GLY- 105	3.2	124.98	H-Bond (Ligand Donor)	false
CB	CB	SER- 107	4.41	0	Hydrophobic	false
N3S	OG	SER- 107	2.8	141.34	H-Bond (Ligand Donor)	false
O2S	N	SER- 107	2.89	153.38	H-Bond (Protein Donor)	false
O2S	N	VAL- 108	3.03	158.49	H-Bond (Protein Donor)	false
C5'	CG2	VAL- 108	4.08	0	Hydrophobic	false
O1S	NE2	HIS- 112	3.02	142.92	H-Bond (Protein Donor)	false
O5'	NE2	HIS- 112	2.9	138.4	H-Bond (Protein Donor)	false
O1S	NE2	HIS- 114	3.21	162.57	H-Bond (Protein Donor)	false
O5'	NE2	HIS- 114	3.21	120.08	H-Bond (Protein Donor)	false
O3'	O	HOH- 320	2.76	152.13	H-Bond (Protein Donor)	false