scPDB - 1rrm entry

Protein Data Bank Entry:

PDB ID : 1rrm

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2003-12-08

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
A	100 %

Ligand binding site composition:

B-Factor:	14.061
Number of residues:	45
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	ZN

Cavity properties

Ligandability	Volume (Å3)
1.401	756.000

% Hydrophobic	% Polar
58.93	41.07
According to VolSite

Ligand :

HET Code:	APR
Formula:	C15H21N5O14P2
Molecular weight:	557.300 g/mol
DrugBank ID:	-
Buried Surface Area:	61.44 %
Polar Surface area:	316.8 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	4
Aromatic rings:	2
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	9

Mass center Coordinates

X	Y	Z
62.9722	2.20717	19.5276

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
O2'	OD1	ASP- 39	3.04	135.42	H-Bond (Ligand Donor)	false
O2'	OD2	ASP- 39	2.89	158.88	H-Bond (Ligand Donor)	false
C2'	CB	THR- 41	4.32	0	Hydrophobic	false
C3'	CG	PRO- 70	4.14	0	Hydrophobic	false
C5'	CG	PRO- 70	4.35	0	Hydrophobic	false
O3D	OD1	ASN- 71	3.33	147.24	H-Bond (Ligand Donor)	false
O2B	N	GLY- 98	3.02	153.92	H-Bond (Protein Donor)	false
O1A	N	SER- 99	3.12	156.97	H-Bond (Protein Donor)	false
O1A	OG	SER- 99	3.49	120.41	H-Bond (Protein Donor)	false
O2A	OG	SER- 99	2.57	177.12	H-Bond (Protein Donor)	false
N6	O	THR- 140	3.08	141.93	H-Bond (Ligand Donor)	false
N7	OG1	THR- 140	2.9	161.95	H-Bond (Protein Donor)	false
O2B	OG1	THR- 141	2.71	160.78	H-Bond (Protein Donor)	false
C5D	CG2	THR- 144	4.18	0	Hydrophobic	false
C1D	CG2	THR- 144	4.44	0	Hydrophobic	false
C1D	CG1	VAL- 153	3.77	0	Hydrophobic	false
O2D	NZ	LYS- 162	2.89	153.15	H-Bond (Protein Donor)	false
C1'	CD2	LEU- 189	4.03	0	Hydrophobic	false
C5D	CB	HIS- 277	4.39	0	Hydrophobic	false
C2D	CB	HIS- 277	3.67	0	Hydrophobic	false