scPDB - 3kji entry

Protein Data Bank Entry:

PDB ID : 3kji

Resolution :2.130 Å

Experimental Method : X-ray

Deposition Date : 2009-11-03

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	CO dehydrogenase/acetyl-CoA synthase complex, accessory protein CooC
ID:	Q3ACS5_CARHZ
AC:	Q3ACS5
Organism:	Carboxydothermus hydrogenoformans
Reign:	Bacteria
TaxID:	246194
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	11 %
B	89 %

Ligand binding site composition:

B-Factor:	44.033
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.462	840.375

% Hydrophobic	% Polar
35.34	64.66
According to VolSite

Ligand :

HET Code:	ADP
Formula:	C10H12N5O10P2
Molecular weight:	424.177 g/mol
DrugBank ID:	-
Buried Surface Area:	76.07 %
Polar Surface area:	260.7 Å2

Number of
H-Bond Acceptors:	14
H-Bond Donors:	3
Rings:	3
Aromatic rings:	2
Anionic atoms:	3
Cationic atoms:	0
Rule of Five Violation:	1
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
5.80904	3.71137	27.9703

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
O3B	N	GLY- 10	2.64	175.99	H-Bond (Protein Donor)	false
O2B	N	GLY- 12	2.95	149.47	H-Bond (Protein Donor)	false
O3A	N	GLY- 12	3.16	120.22	H-Bond (Protein Donor)	false
O1B	NZ	LYS- 13	2.53	0	Ionic (Protein Cationic)	false
O2B	NZ	LYS- 13	3.8	0	Ionic (Protein Cationic)	false
O2B	N	LYS- 13	2.81	161.91	H-Bond (Protein Donor)	false
O1B	N	THR- 14	3.04	160.2	H-Bond (Protein Donor)	false
O1A	N	THR- 15	2.86	144.25	H-Bond (Protein Donor)	false
O1A	OG1	THR- 15	2.66	171.09	H-Bond (Protein Donor)	false
O1B	OG	SER- 40	2.83	168.42	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 184	3.34	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 184	2.89	0	Ionic (Protein Cationic)	false
O2A	NZ	LYS- 184	2.89	156.08	H-Bond (Protein Donor)	false
N7	ND2	ASN- 191	3.16	164.95	H-Bond (Protein Donor)	false
N6	OD1	ASN- 191	2.98	132.16	H-Bond (Ligand Donor)	false
O4'	NZ	LYS- 192	2.95	162.55	H-Bond (Protein Donor)	false
N6	O	PRO- 216	3.17	173.33	H-Bond (Ligand Donor)	false
N1	N	ASN- 218	2.91	170.78	H-Bond (Protein Donor)	false
C1'	CB	PHE- 221	4.43	0	Hydrophobic	false
O3B	O	HOH- 393	2.88	125.38	H-Bond (Protein Donor)	false