scPDB - 4eqe entry

Protein Data Bank Entry:

PDB ID : 4eqe

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:	12.915
Number of residues:	31
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.509	337.500

% Hydrophobic	% Polar
46.00	54.00
According to VolSite

Ligand :

HET Code:	KAA
Formula:	C16H27N8O7S
Molecular weight:	475.500 g/mol
DrugBank ID:	-
Buried Surface Area:	61.15 %
Polar Surface area:	257.5 Å2

Number of
H-Bond Acceptors:	11
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	1
Cationic atoms:	2
Rule of Five Violation:	1
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
30.1736	5.38207	28.2236

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	4.26	0	Hydrophobic	false
O3'	OD1	ASP- 43	3.32	131.49	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 43	2.6	168.74	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 43	2.51	150.78	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 43	3.44	128.03	H-Bond (Ligand Donor)	false
N3	N	ILE- 44	3.35	157.95	H-Bond (Protein Donor)	false
C4'	CD1	LEU- 53	3.96	0	Hydrophobic	false
C1'	CD1	LEU- 53	4.07	0	Hydrophobic	false
O1S	ND2	ASN- 99	2.78	157.73	H-Bond (Protein Donor)	false
N	O	GLY- 105	3.27	126.63	H-Bond (Ligand Donor)	false
CB	CB	SER- 107	4.42	0	Hydrophobic	false
N8	OG	SER- 107	2.74	139.94	H-Bond (Ligand Donor)	false
O2S	N	SER- 107	2.85	153.89	H-Bond (Protein Donor)	false
O2S	N	VAL- 108	3.03	160.2	H-Bond (Protein Donor)	false
C5'	CG2	VAL- 108	4.07	0	Hydrophobic	false
O1S	NE2	HIS- 112	3.16	139.11	H-Bond (Protein Donor)	false
O5'	NE2	HIS- 112	2.8	140.55	H-Bond (Protein Donor)	false
O1S	NE2	HIS- 114	3.32	161.37	H-Bond (Protein Donor)	false
O5'	NE2	HIS- 114	3.17	120.99	H-Bond (Protein Donor)	false
O3'	O	HOH- 312	2.72	150.42	H-Bond (Protein Donor)	false