scPDB - 2eer entry

Protein Data Bank Entry:

PDB ID : 2eer

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2007-02-17

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NAD-dependent alcohol dehydrogenase
ID:	ADH_SULTO
AC:	Q96XE0
Organism:	Sulfolobus tokodaii
Reign:	Archaea
TaxID:	273063
EC Number:	1.1.1.1

Chains:

Chain Name:	Percentage of Residues within binding site
A	96 %
B	4 %

Ligand binding site composition:

B-Factor:	23.037
Number of residues:	57
Including
Standard Amino Acids:	54
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.778	459.000

% Hydrophobic	% Polar
56.62	43.38
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	74.58 %
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
4.82623	-0.183523	55.4082

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
C5N	SG	CYS- 38	3.56	0	Hydrophobic	false
O2A	ND1	HIS- 39	3.15	158.98	H-Bond (Protein Donor)	false
O3	ND1	HIS- 39	3.3	125.58	H-Bond (Protein Donor)	false
O1N	N	HIS- 39	3.2	161.28	H-Bond (Protein Donor)	false
C3D	CB	HIS- 39	3.79	0	Hydrophobic	false
O2D	OG	SER- 40	2.91	176.57	H-Bond (Protein Donor)	false
O3D	NE2	HIS- 43	2.95	167	H-Bond (Ligand Donor)	false
C5N	SG	CYS- 154	3.57	0	Hydrophobic	false
C4N	CG2	THR- 158	3.82	0	Hydrophobic	false
O1A	N	GLY- 182	2.89	156.36	H-Bond (Protein Donor)	false
O2N	N	LEU- 183	2.96	176.68	H-Bond (Protein Donor)	false
C5N	CD2	LEU- 183	3.8	0	Hydrophobic	false
O3B	OD2	ASP- 203	2.96	167.19	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 203	2.88	168.12	H-Bond (Ligand Donor)	false
O3B	NH2	ARG- 205	2.9	128.29	H-Bond (Protein Donor)	false
O4B	ND2	ASN- 248	3.31	166.25	H-Bond (Protein Donor)	false
C3N	CG1	VAL- 270	3.92	0	Hydrophobic	false
N7N	O	VAL- 270	3.17	157.37	H-Bond (Ligand Donor)	false
O3D	N	LEU- 272	2.83	159.73	H-Bond (Protein Donor)	false
C3D	CE1	PHE- 273	3.86	0	Hydrophobic	false
N7N	O	SER- 294	3.16	135.66	H-Bond (Ligand Donor)	false
O7N	N	VAL- 296	2.66	173.32	H-Bond (Protein Donor)	false
C2B	CD1	PHE- 337	4.14	0	Hydrophobic	false
O1N	NH1	ARG- 342	2.65	169.76	H-Bond (Protein Donor)	false
O1N	CZ	ARG- 342	3.6	0	Ionic (Protein Cationic)	false
O1A	O	HOH- 526	3.4	179.96	H-Bond (Protein Donor)	false