scPDB - 4gah entry

Protein Data Bank Entry:

PDB ID : 4gah

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2012-07-25

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Acyl-coenzyme A thioesterase THEM4
ID:	THEM4_HUMAN
AC:	Q5T1C6
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	3.1.2.2

Chains:

Chain Name:	Percentage of Residues within binding site
A	54 %
B	46 %

Ligand binding site composition:

B-Factor:	29.898
Number of residues:	42
Including
Standard Amino Acids:	41
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.414	972.000

% Hydrophobic	% Polar
52.78	47.22
According to VolSite

Ligand :

HET Code:	0ET
Formula:	C32H54N7O17P3S
Molecular weight:	933.794 g/mol
DrugBank ID:	-
Buried Surface Area:	43.51 %
Polar Surface area:	432.84 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	29

Mass center Coordinates

X	Y	Z
27.8779	61.4429	34.7153

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
S1	CG	PRO- 147	3.76	0	Hydrophobic	false
C7M	CG	PRO- 147	4.4	0	Hydrophobic	false
CAM	CB	PRO- 147	3.66	0	Hydrophobic	false
O1M	N	GLY- 153	3.18	168.22	H-Bond (Protein Donor)	false
CAM	CG2	ILE- 174	3.94	0	Hydrophobic	false
S1	CG	MET- 176	3.86	0	Hydrophobic	false
C6	CB	MET- 176	4.06	0	Hydrophobic	false
C14	CE	MET- 176	3.71	0	Hydrophobic	false
CAM	CG	MET- 176	4.08	0	Hydrophobic	false
N4	O	THR- 177	3.25	128.03	H-Bond (Ligand Donor)	false
CP	CB	THR- 177	3.9	0	Hydrophobic	false
C13	CB	ALA- 178	3.76	0	Hydrophobic	false
N6A	OD1	ASN- 183	2.88	166.23	H-Bond (Ligand Donor)	false
C6	CB	TYR- 184	3.72	0	Hydrophobic	false
N8	O	TYR- 184	2.96	144.89	H-Bond (Ligand Donor)	false
O10	O	LYS- 185	2.99	156.57	H-Bond (Ligand Donor)	false
O3A	NH2	ARG- 206	3.06	127.49	H-Bond (Protein Donor)	false
O5A	NH2	ARG- 206	2.86	153.6	H-Bond (Protein Donor)	false
O5A	NH1	ARG- 206	3.08	140.56	H-Bond (Protein Donor)	false
O5A	CZ	ARG- 206	3.41	0	Ionic (Protein Cationic)	false
C4X	CG	LYS- 207	4.42	0	Hydrophobic	false
O8A	NZ	LYS- 207	3.61	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 207	2.78	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 207	2.78	160.02	H-Bond (Protein Donor)	false
C12	CG2	ILE- 231	4.05	0	Hydrophobic	false
C13	CG1	ILE- 231	3.89	0	Hydrophobic	false
C1X	CD1	ILE- 231	4.38	0	Hydrophobic	false
C4X	CD1	ILE- 231	4.17	0	Hydrophobic	false
C14	CD2	LEU- 233	3.92	0	Hydrophobic	false
O5	O	HOH- 1002	3.13	153.49	H-Bond (Protein Donor)	false