scPDB - 3hl0 entry

Protein Data Bank Entry:

PDB ID : 3hl0

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2009-05-26

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Maleylacetate reductase
ID:	A9CHP3_AGRFC
AC:	A9CHP3
Organism:	Agrobacterium fabrum )
Reign:	Bacteria
TaxID:	176299
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	12.707
Number of residues:	49
Including
Standard Amino Acids:	46
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.250	1245.375

% Hydrophobic	% Polar
45.26	54.74
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	56.19 %
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
21.5964	117.521	23.2731

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
O2B	OG1	THR- 40	2.65	148.17	H-Bond (Protein Donor)	false
C2B	CG2	THR- 40	4.4	0	Hydrophobic	false
O3B	NE2	GLN- 42	2.78	138.7	H-Bond (Protein Donor)	false
C2B	CB	GLN- 42	4.49	0	Hydrophobic	false
O2B	OE1	GLN- 43	2.84	152.68	H-Bond (Ligand Donor)	false
O2N	N	GLY- 95	2.88	162.9	H-Bond (Protein Donor)	false
O1A	N	SER- 96	2.8	164.77	H-Bond (Protein Donor)	false
O2A	OG	SER- 96	2.7	162.74	H-Bond (Protein Donor)	false
N7A	OG1	THR- 117	2.78	169.58	H-Bond (Protein Donor)	false
N6A	O	THR- 117	3	174.51	H-Bond (Ligand Donor)	false
O2N	OG1	THR- 118	2.65	162.84	H-Bond (Protein Donor)	false
C5N	CB	ALA- 120	3.78	0	Hydrophobic	false
C3N	CB	SER- 122	3.7	0	Hydrophobic	false
O7N	OG1	THR- 125	2.65	167.66	H-Bond (Protein Donor)	false
N7N	O	ILE- 127	2.89	148.94	H-Bond (Ligand Donor)	false
N6A	O	LEU- 155	3.16	134.74	H-Bond (Ligand Donor)	false
C4N	CD2	LEU- 230	3.74	0	Hydrophobic	false
C5D	CB	HIS- 253	4.37	0	Hydrophobic	false
C3D	CB	HIS- 253	4.37	0	Hydrophobic	false
O3D	O	HOH- 513	2.72	162.94	H-Bond (Protein Donor)	false