scPDB - 1rzy entry

Protein Data Bank Entry:

PDB ID : 1rzy

Resolution :1.800 Å

Experimental Method : X-ray

Deposition Date : 2003-12-29

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_RABIT
AC:	P80912
Organism:	Oryctolagus cuniculus
Reign:	Eukaryota
TaxID:	9986
EC Number:	3

Chains:

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

Ligand binding site composition:

B-Factor:	15.297
Number of residues:	28
Including
Standard Amino Acids:	28
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.717	374.625

% Hydrophobic	% Polar
58.56	41.44
According to VolSite

Ligand :

HET Code:	5AS
Formula:	C12H18N6O6S
Molecular weight:	374.373 g/mol
DrugBank ID:	DB02162
Buried Surface Area:	56.82 %
Polar Surface area:	183.08 Å2

Number of
H-Bond Acceptors:	10
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
8.89492	9.54124	56.9352

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
C1'	CZ	PHE- 19	4.37	0	Hydrophobic	false
C5'	CZ	PHE- 19	4.23	0	Hydrophobic	false
O3'	OD2	ASP- 43	2.59	149.79	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 43	2.51	133.42	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 43	3.43	156.54	H-Bond (Ligand Donor)	false
N3	N	ILE- 44	3.29	166.4	H-Bond (Protein Donor)	false
C2'	CG2	ILE- 44	4.35	0	Hydrophobic	false
C4'	CD1	LEU- 53	3.98	0	Hydrophobic	false
C1'	CD1	LEU- 53	4.45	0	Hydrophobic	false
O3S	ND2	ASN- 99	2.79	157.11	H-Bond (Protein Donor)	false
N1S	O	GLY- 105	2.74	151.35	H-Bond (Ligand Donor)	false
O2S	OG	SER- 107	3.31	121.23	H-Bond (Protein Donor)	false
O2S	N	SER- 107	2.82	176.57	H-Bond (Protein Donor)	false
O2S	N	VAL- 108	3.28	167.35	H-Bond (Protein Donor)	false
C5'	CG2	VAL- 108	4.17	0	Hydrophobic	false
O3S	NE2	HIS- 112	2.97	145.4	H-Bond (Protein Donor)	false
O5'	NE2	HIS- 112	2.63	138.16	H-Bond (Protein Donor)	false
O3S	NE2	HIS- 114	3.29	162.87	H-Bond (Protein Donor)	false
O5'	NE2	HIS- 114	3.12	127.51	H-Bond (Protein Donor)	false