scPDB - 1aj8 entry

Protein Data Bank Entry:

PDB ID : 1aj8

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 1997-05-16

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_PYRFU
AC:	Q53554
Organism:	Pyrococcus furiosus
Reign:	Archaea
TaxID:	186497
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	86 %
B	14 %

Ligand binding site composition:

B-Factor:	19.097
Number of residues:	37
Including
Standard Amino Acids:	36
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.702	840.375

% Hydrophobic	% Polar
43.78	56.22
According to VolSite

Ligand :

HET Code:	COA
Formula:	C21H32N7O16P3S
Molecular weight:	763.502 g/mol
DrugBank ID:	DB01992
Buried Surface Area:	53.57 %
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
37.3355	45.5654	68.1977

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
CEP	CB	ILE- 222	4.16	0	Hydrophobic	false
C6P	CB	ILE- 222	4.29	0	Hydrophobic	false
C6P	CB	ALA- 226	4.16	0	Hydrophobic	false
O7A	NZ	LYS- 254	3.29	139.87	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 254	3.29	0	Ionic (Protein Cationic)	false
C5A	CD	LYS- 256	3.58	0	Hydrophobic	false
O2B	NZ	LYS- 256	2.82	172.89	H-Bond (Protein Donor)	false
N1A	N	ILE- 257	3.01	171.45	H-Bond (Protein Donor)	false
N6A	O	ILE- 257	2.96	167.36	H-Bond (Ligand Donor)	false
C6P	SD	MET- 258	3.62	0	Hydrophobic	false
O5P	N	GLY- 259	2.74	149.76	H-Bond (Protein Donor)	false
N8P	O	ALA- 260	2.98	135.4	H-Bond (Ligand Donor)	false
O4A	CZ	ARG- 263	3.54	0	Ionic (Protein Cationic)	false
O5A	CZ	ARG- 263	3.74	0	Ionic (Protein Cationic)	false
O4A	NE	ARG- 263	2.65	163.38	H-Bond (Protein Donor)	false
O5A	NH2	ARG- 263	2.89	174.71	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 305	3.04	146.54	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 305	3.4	141.73	H-Bond (Protein Donor)	false
O7A	NZ	LYS- 305	3.4	0	Ionic (Protein Cationic)	false
O9A	NZ	LYS- 305	3.55	0	Ionic (Protein Cationic)	false
C5A	CD1	ILE- 307	4.18	0	Hydrophobic	false
C8A	CG1	ILE- 307	3.88	0	Hydrophobic	false
C1B	CD1	ILE- 307	3.61	0	Hydrophobic	false
O5P	ND2	ASN- 310	3.04	168.3	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 353	3.47	0	Ionic (Protein Cationic)	false
O5A	CZ	ARG- 353	3.44	0	Ionic (Protein Cationic)	false
O1A	NH2	ARG- 353	3.08	131.75	H-Bond (Protein Donor)	false
O1A	NE	ARG- 353	3.09	132.17	H-Bond (Protein Donor)	false
O5A	NE	ARG- 353	2.88	127.75	H-Bond (Protein Donor)	false
CCP	CG2	ILE- 354	4.26	0	Hydrophobic	false
CEP	CG2	ILE- 354	4	0	Hydrophobic	false