scPDB - 2bl4 entry

Protein Data Bank Entry:

PDB ID : 2bl4

Resolution :2.850 Å

Experimental Method : X-ray

Deposition Date : 2005-03-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Lactaldehyde reductase
ID:	FUCO_ECOLI
AC:	P0A9S1
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	83333
EC Number:	1.1.1.77

Chains:

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

Ligand binding site composition:

B-Factor:	41.829
Number of residues:	53
Including
Standard Amino Acids:	51
Non Standard Amino Acids:	1
Water Molecules:	1
Cofactors:
Metals:	FE2

Cavity properties

Ligandability	Volume (Å3)
1.438	1147.500

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	67.67 %
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
-9.3625	77.6537	124.716

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
C5B	CG	PRO- 1070	4.47	0	Hydrophobic	false
C3B	CG	PRO- 1070	4.25	0	Hydrophobic	false
O3D	N	ASN- 1071	3.37	131.85	H-Bond (Protein Donor)	false
O2D	OD1	ASN- 1071	3.29	169.11	H-Bond (Ligand Donor)	false
O2N	N	GLY- 1098	2.99	162.46	H-Bond (Protein Donor)	false
O5D	N	GLY- 1098	3.02	121.16	H-Bond (Protein Donor)	false
O1A	N	SER- 1099	3.14	153.88	H-Bond (Protein Donor)	false
O3D	OG	SER- 1099	3.23	167.77	H-Bond (Ligand Donor)	false
N7A	OG1	THR- 1140	3.09	169.66	H-Bond (Protein Donor)	false
N6A	O	THR- 1140	2.99	149.39	H-Bond (Ligand Donor)	false
O2N	OG1	THR- 1141	3.01	153.59	H-Bond (Protein Donor)	false
O2N	OG1	THR- 1144	3.39	151.03	H-Bond (Protein Donor)	false
O7N	ND2	ASN- 1151	3.38	124.12	H-Bond (Protein Donor)	false
C2D	CG2	VAL- 1153	4.04	0	Hydrophobic	false
C3N	CG1	VAL- 1153	4.45	0	Hydrophobic	false
C4B	CD2	LEU- 1189	4.39	0	Hydrophobic	false
C1B	CD2	LEU- 1189	3.66	0	Hydrophobic	false
C2D	CB	HIS- 1277	3.55	0	Hydrophobic	false