scPDB - 1sg4 entry

Protein Data Bank Entry:

PDB ID : 1sg4

Resolution :1.300 Å

Experimental Method : X-ray

Deposition Date : 2004-02-23

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl-CoA delta isomerase 1, mitochondrial
ID:	ECI1_HUMAN
AC:	P42126
Organism:	Homo sapiens
Reign:	Eukaryota
TaxID:	9606
EC Number:	5.3.3.8

Chains:

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

Ligand binding site composition:

B-Factor:	27.760
Number of residues:	43
Including
Standard Amino Acids:	42
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.427	779.625

% Hydrophobic	% Polar
63.20	36.80
According to VolSite

Ligand :

HET Code:	CO8
Formula:	C29H46N7O17P3S
Molecular weight:	889.699 g/mol
DrugBank ID:	DB02910
Buried Surface Area:	55.11 %
Polar Surface area:	429.68 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	26

Mass center Coordinates

X	Y	Z
24.6481	-40.6537	10.0471

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
C4B	CG	PRO- 24	3.7	0	Hydrophobic	false
C1B	CG2	VAL- 25	4.41	0	Hydrophobic	false
C5B	CG1	VAL- 25	4.27	0	Hydrophobic	false
CEP	CG1	VAL- 25	3.3	0	Hydrophobic	false
CEP	CG2	VAL- 61	3.66	0	Hydrophobic	false
CEP	CB	ALA- 64	3.65	0	Hydrophobic	false
C6P	CB	ALA- 64	4.04	0	Hydrophobic	false
N6A	O	LEU- 66	2.89	133.16	H-Bond (Ligand Donor)	false
O1'	N	LEU- 66	2.73	161.66	H-Bond (Protein Donor)	false
C2'	CG	LEU- 66	3.72	0	Hydrophobic	false
C3'	CD1	LEU- 66	3.47	0	Hydrophobic	false
N1A	N	LEU- 68	2.97	170.01	H-Bond (Protein Donor)	false
C2P	CD1	LEU- 68	3.89	0	Hydrophobic	false
S1P	CE	MET- 71	4.46	0	Hydrophobic	false
C4'	CH2	TRP- 83	4.04	0	Hydrophobic	false
C7'	CH2	TRP- 83	3.85	0	Hydrophobic	false
CDP	CB	ALA- 107	4.24	0	Hydrophobic	false
C6P	CG	PRO- 109	3.56	0	Hydrophobic	false
S1P	CB	ALA- 110	4.11	0	Hydrophobic	false
C2'	CB	ALA- 110	3.72	0	Hydrophobic	false
O1'	N	GLY- 111	3.05	121.99	H-Bond (Protein Donor)	false
O5P	ND2	ASN- 135	3.16	168.45	H-Bond (Protein Donor)	false
C4'	CG	GLU- 136	4.06	0	Hydrophobic	false
C3'	CG	GLU- 136	4.06	0	Hydrophobic	false
C2P	CD2	LEU- 139	3.74	0	Hydrophobic	false
S1P	CD1	ILE- 141	4.26	0	Hydrophobic	false
C5'	CD1	ILE- 141	3.99	0	Hydrophobic	false
C3'	CD1	ILE- 141	4.2	0	Hydrophobic	false
C8'	CG1	ILE- 142	4.32	0	Hydrophobic	false
C7'	CB	PRO- 144	4.49	0	Hydrophobic	false
C6'	CE1	PHE- 235	4.07	0	Hydrophobic	false
C7'	CD1	PHE- 235	4	0	Hydrophobic	false
C8'	CD2	PHE- 238	3.98	0	Hydrophobic	false
CAP	CD2	LEU- 255	3.9	0	Hydrophobic	false
C3B	CG	LYS- 259	4.45	0	Hydrophobic	false
C5B	CG	LYS- 259	4.32	0	Hydrophobic	false