scPDB - 1h2h entry

Protein Data Bank Entry:

PDB ID : 1h2h

Resolution :2.600 Å

Experimental Method : X-ray

Deposition Date : 2002-08-08

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	L-aspartate dehydrogenase
ID:	ASPD_THEMA
AC:	Q9X1X6
Organism:	Thermotoga maritima
Reign:	Bacteria
TaxID:	243274
EC Number:	1.4.1.21

Chains:

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

Ligand binding site composition:

B-Factor:	39.712
Number of residues:	43
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.757	327.375

% Hydrophobic	% Polar
43.30	56.70
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	61.06 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
43.8202	-10.1498	103.105

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	ASN- 10	3.45	159.03	H-Bond (Protein Donor)	false
O2N	N	ILE- 11	3	167.75	H-Bond (Protein Donor)	false
C5N	CD1	ILE- 11	4.46	0	Hydrophobic	false
O3B	OD1	ASP- 28	3.33	136.36	H-Bond (Ligand Donor)	false
O3B	OD2	ASP- 28	2.79	165.06	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 28	2.69	160.68	H-Bond (Ligand Donor)	false
C1B	CB	ALA- 56	4.22	0	Hydrophobic	false
N7A	OG	SER- 57	3.19	178.84	H-Bond (Protein Donor)	false
N6A	OE2	GLU- 63	2.7	131.73	H-Bond (Ligand Donor)	false
N1A	OH	TYR- 64	3.05	162.54	H-Bond (Protein Donor)	false
N7N	O	ILE- 78	2.83	151.3	H-Bond (Ligand Donor)	false
O3D	OG	SER- 79	2.64	174.11	H-Bond (Ligand Donor)	false
O7N	N	ALA- 109	2.77	155.45	H-Bond (Protein Donor)	false
C4N	CB	ALA- 109	4.34	0	Hydrophobic	false
O2D	OD1	ASN- 164	2.89	154.47	H-Bond (Ligand Donor)	false
C3N	CB	ASN- 164	4.18	0	Hydrophobic	false
C5N	CB	SER- 220	4.19	0	Hydrophobic	false
C5N	CB	THR- 223	4.44	0	Hydrophobic	false
C4N	CG2	THR- 223	4.03	0	Hydrophobic	false
O2N	O	HOH- 2002	2.82	179.94	H-Bond (Protein Donor)	false