scPDB - 2r26 entry

Protein Data Bank Entry:

PDB ID : 2r26

Resolution :2.500 Å

Experimental Method : X-ray

Deposition Date : 2007-08-24

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Citrate synthase
ID:	CISY_THEAC
AC:	P21553
Organism:	Thermoplasma acidophilum
Reign:	Archaea
TaxID:	273075
EC Number:	2.3.3.16

Chains:

Chain Name:	Percentage of Residues within binding site
A	10 %
B	90 %

Ligand binding site composition:

B-Factor:	33.953
Number of residues:	41
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.445	752.625

% Hydrophobic	% Polar
48.88	51.12
According to VolSite

Ligand :

HET Code:	CMC
Formula:	C23H33N7O18P3S
Molecular weight:	820.530 g/mol
DrugBank ID:	-
Buried Surface Area:	55.42 %
Polar Surface area:	452.74 Å2

Number of
H-Bond Acceptors:	23
H-Bond Donors:	5
Rings:	3
Aromatic rings:	2
Anionic atoms:	5
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	21

Mass center Coordinates

X	Y	Z
33.3254	60.0984	40.2982

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
CEP	CB	LEU- 221	4.48	0	Hydrophobic	false
N4P	O	LEU- 221	3	143.36	H-Bond (Ligand Donor)	false
C6P	CB	ALA- 225	4.23	0	Hydrophobic	false
O1A	NH1	ARG- 256	3.21	135.64	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 256	2.99	144.37	H-Bond (Protein Donor)	false
O9P	NH2	ARG- 256	2.67	154.3	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 256	3.52	0	Ionic (Protein Cationic)	false
N1A	N	LEU- 257	3.17	147.54	H-Bond (Protein Donor)	false
N6A	O	LEU- 257	2.84	153.35	H-Bond (Ligand Donor)	false
C6P	CE	MET- 258	3.75	0	Hydrophobic	false
O5P	N	GLY- 259	2.85	146.51	H-Bond (Protein Donor)	false
N6A	O	PHE- 260	2.74	134.7	H-Bond (Ligand Donor)	false
O4A	CZ	ARG- 263	3.62	0	Ionic (Protein Cationic)	false
O5A	CZ	ARG- 263	3.66	0	Ionic (Protein Cationic)	false
O4A	NH2	ARG- 263	2.8	176.63	H-Bond (Protein Donor)	false
O5A	NE	ARG- 263	2.71	155.99	H-Bond (Protein Donor)	false
C1B	CD1	ILE- 312	3.87	0	Hydrophobic	false
O5P	ND2	ASN- 315	2.88	159.69	H-Bond (Protein Donor)	false
S1P	CB	ASN- 315	4.07	0	Hydrophobic	false
C1	CG2	THR- 316	4.01	0	Hydrophobic	false
O2A	NE	ARG- 361	2.69	175.4	H-Bond (Protein Donor)	false
O2A	NH1	ARG- 361	3.46	127.77	H-Bond (Protein Donor)	false
O2A	CZ	ARG- 361	3.51	0	Ionic (Protein Cationic)	false
CEP	CD2	LEU- 362	3.91	0	Hydrophobic	false