scPDB - 4ehu entry

Protein Data Bank Entry:

PDB ID : 4ehu

Resolution :1.600 Å

Experimental Method : X-ray

Deposition Date : 2012-04-04

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	2-hydroxyisocaproyl-CoA dehydratase activator
ID:	HADI_PEPDI
AC:	Q5U925
Organism:	Peptoclostridium difficile
Reign:	Bacteria
TaxID:	1496
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	26.957
Number of residues:	49
Including
Standard Amino Acids:	45
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.074	442.125

% Hydrophobic	% Polar
39.69	60.31
According to VolSite

Ligand :

HET Code:	ANP
Formula:	C10H13N6O12P3
Molecular weight:	502.164 g/mol
DrugBank ID:	-
Buried Surface Area:	73.07 %
Polar Surface area:	322.68 Å2

Number of
H-Bond Acceptors:	16
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
28.4492	19.3205	-16.0799

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
O2G	N	SER- 10	3.1	158.26	H-Bond (Protein Donor)	false
N3B	OG	SER- 10	2.82	139.69	H-Bond (Ligand Donor)	false
O2B	N	THR- 11	2.83	145.75	H-Bond (Protein Donor)	false
C5'	CG2	THR- 11	4.09	0	Hydrophobic	false
C3'	CG2	THR- 11	4.12	0	Hydrophobic	false
O2B	N	ALA- 12	2.79	158.2	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 14	2.85	127.3	H-Bond (Protein Donor)	false
O2A	NZ	LYS- 14	2.87	171.58	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 14	2.85	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 14	3.28	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 14	2.87	0	Ionic (Protein Cationic)	false
O3A	N	GLY- 102	3.01	139.92	H-Bond (Protein Donor)	false
O1G	N	GLN- 103	2.9	165.06	H-Bond (Protein Donor)	false
O1G	N	ASP- 104	3.08	147.26	H-Bond (Protein Donor)	false
O3'	OD1	ASP- 134	3.48	137.99	H-Bond (Ligand Donor)	false
O3'	OD2	ASP- 134	2.76	166.62	H-Bond (Ligand Donor)	false
O2'	OD1	ASP- 134	3.04	145.67	H-Bond (Ligand Donor)	false
C2'	CG2	VAL- 144	4.33	0	Hydrophobic	false
O1A	N	GLY- 215	2.92	152.9	H-Bond (Protein Donor)	false
O5'	N	GLY- 215	3.22	125.22	H-Bond (Protein Donor)	false
C4'	CG2	VAL- 216	4.06	0	Hydrophobic	false
C1'	CG2	VAL- 216	4.11	0	Hydrophobic	false
O2A	NE2	GLN- 241	2.87	176.09	H-Bond (Protein Donor)	false
O3G	MG	MG- 302	2.06	0	Metal Acceptor	false
O1B	MG	MG- 302	2.12	0	Metal Acceptor	false
O2G	O	HOH- 402	2.64	179.96	H-Bond (Protein Donor)	false
O2G	O	HOH- 404	2.66	179.99	H-Bond (Protein Donor)	false