scPDB - 4was entry

Protein Data Bank Entry:

PDB ID : 4was

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2014-08-31

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl-[acyl-carrier-protein] reductase 1, mitochondrial
ID:	ETR1_CANTR
AC:	Q8WZM3
Organism:	Candida tropicalis
Reign:	Eukaryota
TaxID:	5482
EC Number:	1.3.1.10

Chains:

Chain Name:	Percentage of Residues within binding site
A	77 %
B	23 %

Ligand binding site composition:

B-Factor:	41.569
Number of residues:	37
Including
Standard Amino Acids:	34
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:	NAP
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.395	897.750

% Hydrophobic	% Polar
55.26	44.74
According to VolSite

Ligand :

HET Code:	COO
Formula:	C25H36N7O17P3S
Molecular weight:	831.576 g/mol
DrugBank ID:	-
Buried Surface Area:	58.85 %
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:	21

Mass center Coordinates

X	Y	Z
-44.2038	16.3324	14.3738

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
C3	CB	PRO- 69	4.05	0	Hydrophobic	false
C10	CB	SER- 70	4.16	0	Hydrophobic	false
O2	ND2	ASN- 73	3.18	143.29	H-Bond (Protein Donor)	false
N2	OD1	ASN- 73	2.64	172.01	H-Bond (Ligand Donor)	false
C15	CG2	VAL- 78	4.49	0	Hydrophobic	false
C10	CZ	TYR- 79	4.39	0	Hydrophobic	false
S1	CE1	TYR- 79	3.91	0	Hydrophobic	false
C10	CG1	VAL- 171	4.01	0	Hydrophobic	false
N1	O	GLY- 298	2.76	141.83	H-Bond (Ligand Donor)	false
O3	N	GLY- 298	2.85	165.51	H-Bond (Protein Donor)	false
C3	SD	MET- 299	4.08	0	Hydrophobic	false
C13	CD1	PHE- 301	3.76	0	Hydrophobic	false
C14	CG2	THR- 308	3.78	0	Hydrophobic	false
O4A	N	THR- 308	2.87	148.31	H-Bond (Protein Donor)	false
C12	CB	SER- 309	4.41	0	Hydrophobic	false
O5A	N	SER- 309	2.62	159.86	H-Bond (Protein Donor)	false
O1A	OG	SER- 309	3.25	158.74	H-Bond (Protein Donor)	false
S1	CG2	ILE- 312	4.04	0	Hydrophobic	false
C6	CZ	PHE- 313	4.12	0	Hydrophobic	false
S1	CE1	PHE- 313	4.28	0	Hydrophobic	false
C10	CG1	VAL- 323	3.65	0	Hydrophobic	false
O3	O3D	NAP- 401	2.81	144.96	H-Bond (Protein Donor)	false
O4	O2D	NAP- 401	2.74	170.36	H-Bond (Protein Donor)	false
S1	C3N	NAP- 401	4.44	0	Hydrophobic	false
C10	C4N	NAP- 401	3.99	0	Hydrophobic	false