scPDB - 4c3s entry

Protein Data Bank Entry:

PDB ID : 4c3s

Resolution :1.640 Å

Experimental Method : X-ray

Deposition Date : 2013-08-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Aldehyde Dehydrogenase
ID:	A9KN57_CLOPH
AC:	A9KN57
Organism:	Clostridium phytofermentans
Reign:	Bacteria
TaxID:	357809
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	21.471
Number of residues:	48
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.038	502.875

% Hydrophobic	% Polar
47.65	52.35
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	61.97 %
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
-28.5077	13.7375	13.422

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
C1B	CG2	ILE- 133	3.64	0	Hydrophobic	false
C4B	CG2	ILE- 133	3.67	0	Hydrophobic	false
O3B	O	THR- 134	2.69	152.76	H-Bond (Ligand Donor)	false
C5N	CG	PRO- 135	4.05	0	Hydrophobic	false
O1N	N	CYS- 136	2.84	163.57	H-Bond (Protein Donor)	false
C5D	CG2	THR- 137	3.85	0	Hydrophobic	false
C3B	CB	HIS- 162	3.79	0	Hydrophobic	false
C4N	CG2	THR- 216	3.24	0	Hydrophobic	false
O1A	N	GLY- 218	2.75	158.14	H-Bond (Protein Donor)	false
C1B	CG2	VAL- 221	4.07	0	Hydrophobic	false
C5B	CG1	VAL- 221	4.37	0	Hydrophobic	false
N7N	O	GLY- 236	2.97	165.6	H-Bond (Ligand Donor)	false
C2D	CB	CYS- 269	4.06	0	Hydrophobic	false
C3N	SG	CYS- 269	3.46	0	Hydrophobic	false
O3D	OE1	GLU- 357	2.83	173.77	H-Bond (Ligand Donor)	false
O2D	OE2	GLU- 357	2.59	157.65	H-Bond (Ligand Donor)	false
C5D	SD	MET- 359	3.83	0	Hydrophobic	false
C3D	SD	MET- 359	3.93	0	Hydrophobic	false
O7N	N	ILE- 433	2.8	176.44	H-Bond (Protein Donor)	false
N7N	O	ILE- 433	3.02	162.86	H-Bond (Ligand Donor)	false