scPDB - 2cts entry

Protein Data Bank Entry:

PDB ID : 2cts

Resolution :2.000 Å

Experimental Method : X-ray

Deposition Date : 1984-01-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Citrate synthase, mitochondrial
ID:	CISY_PIG
AC:	P00889
Organism:	Sus scrofa
Reign:	Eukaryota
TaxID:	9823
EC Number:	2.3.3.1

Chains:

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

Ligand binding site composition:

B-Factor:	13.141
Number of residues:	34
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.352	1171.125

% Hydrophobic	% Polar
41.21	58.79
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	48.06 %
Polar Surface area:	426.11 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	18

Mass center Coordinates

X	Y	Z
15.7246	-9.8631	11.3488

Binding mode :

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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
O4A	CZ	ARG- 46	3.83	0	Ionic (Protein Cationic)	false
O5A	CZ	ARG- 46	3.72	0	Ionic (Protein Cationic)	false
O5A	NH1	ARG- 46	2.54	123.61	H-Bond (Protein Donor)	false
C2P	CB	PRO- 272	4.27	0	Hydrophobic	false
CEP	CG	LEU- 273	4.02	0	Hydrophobic	false
C2P	CB	ALA- 277	4.41	0	Hydrophobic	false
C2P	CB	GLU- 280	3.33	0	Hydrophobic	false
C6P	CG1	VAL- 314	4.32	0	Hydrophobic	false
S1P	CG1	VAL- 314	3.33	0	Hydrophobic	false
N1A	N	VAL- 315	2.94	167.68	H-Bond (Protein Donor)	false
N6A	O	VAL- 315	2.71	131.41	H-Bond (Ligand Donor)	false
C2P	CB	PRO- 316	4.1	0	Hydrophobic	false
O5P	N	GLY- 317	2.63	170.78	H-Bond (Protein Donor)	false
N6A	O	TYR- 318	2.79	142.16	H-Bond (Ligand Donor)	false
CCP	CB	ALA- 321	4.29	0	Hydrophobic	false
C1B	CG	LYS- 366	3.84	0	Hydrophobic	false
C2B	CD	LYS- 366	4.22	0	Hydrophobic	false
C4B	CG	LYS- 366	3.95	0	Hydrophobic	false
O2B	NZ	LYS- 366	2.71	142.64	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 366	3.33	0	Ionic (Protein Cationic)	false
O1A	N	LYS- 368	3.23	172.37	H-Bond (Protein Donor)	false
O1A	O	HOH- 478	2.61	179.95	H-Bond (Protein Donor)	false