scPDB - 1zh8 entry

Protein Data Bank Entry:

PDB ID : 1zh8

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2005-04-22

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Uncharacterized protein
ID:	Q9WYE8_THEMA
AC:	Q9WYE8
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	35.970
Number of residues:	45
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.845	1005.750

% Hydrophobic	% Polar
48.66	51.34
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	68.65 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
51.5657	7.23406	-3.52631

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
O1A	N	ILE- 16	3.04	174.5	H-Bond (Protein Donor)	false
O1N	N	ALA- 17	2.84	168.43	H-Bond (Protein Donor)	false
C5D	CB	ALA- 17	4.46	0	Hydrophobic	false
C5N	CB	ALA- 17	4.3	0	Hydrophobic	false
C4N	CD1	LEU- 21	3.61	0	Hydrophobic	false
O1X	OG	SER- 40	2.67	143.15	H-Bond (Protein Donor)	false
O3X	NE	ARG- 41	3.03	165.29	H-Bond (Protein Donor)	false
O3X	NH2	ARG- 41	3.37	140.81	H-Bond (Protein Donor)	false
O3X	CZ	ARG- 41	3.65	0	Ionic (Protein Cationic)	false
O1X	N	THR- 42	2.85	174.21	H-Bond (Protein Donor)	false
O3X	OG1	THR- 42	2.63	151.67	H-Bond (Protein Donor)	false
C5D	CB	THR- 77	4.32	0	Hydrophobic	false
C1B	CD2	LEU- 78	4.34	0	Hydrophobic	false
O3D	O	LEU- 78	2.83	137.72	H-Bond (Ligand Donor)	false
N7N	OE1	GLU- 100	3.24	171.24	H-Bond (Ligand Donor)	false
C4D	CB	GLU- 100	4.01	0	Hydrophobic	false
O2D	O	LYS- 101	2.64	154.74	H-Bond (Ligand Donor)	false
O2D	NZ	LYS- 101	3.25	160.8	H-Bond (Protein Donor)	false
C3N	CD	LYS- 101	4.15	0	Hydrophobic	false
N7N	OD1	ASN- 129	2.88	159.98	H-Bond (Ligand Donor)	false
O2A	NE1	TRP- 173	3.05	149.04	H-Bond (Protein Donor)	false
O3	NE1	TRP- 173	3.3	145.15	H-Bond (Protein Donor)	false
C5D	CZ2	TRP- 173	4.01	0	Hydrophobic	false
C3D	CH2	TRP- 173	3.63	0	Hydrophobic	false
O3	NH1	ARG- 174	3.42	136.44	H-Bond (Protein Donor)	false
O2N	NH2	ARG- 174	2.75	143.69	H-Bond (Protein Donor)	false
O2N	NH1	ARG- 174	2.77	142.13	H-Bond (Protein Donor)	false
O2N	CZ	ARG- 174	3.18	0	Ionic (Protein Cationic)	false
O1N	O	HOH- 426	2.71	161.83	H-Bond (Protein Donor)	false
O3D	O	HOH- 454	3.42	179.96	H-Bond (Protein Donor)	false