scPDB - 1xkd entry

Protein Data Bank Entry:

PDB ID : 1xkd

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2004-09-28

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Isocitrate dehydrogenase [NADP]
ID:	Q9YE81_AERPE
AC:	Q9YE81
Organism:	Aeropyrum pernix
Reign:	Archaea
TaxID:	272557
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	25 %
B	75 %

Ligand binding site composition:

B-Factor:	26.983
Number of residues:	57
Including
Standard Amino Acids:	54
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:	CA

Cavity properties

Ligandability	Volume (Å3)
0.981	1474.875

% Hydrophobic	% Polar
38.22	61.78
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	62.98 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
230.05	97.7889	-173.595

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
C3N	CB	PRO- 109	4.44	0	Hydrophobic	false
O3D	O	THR- 112	2.63	137.7	H-Bond (Ligand Donor)	false
O3D	N	THR- 112	3.09	151.72	H-Bond (Protein Donor)	false
O2D	ND2	ASN- 235	3.13	161.18	H-Bond (Protein Donor)	false
C3D	CD1	ILE- 285	4.18	0	Hydrophobic	false
C5B	CB	ASN- 288	4.24	0	Hydrophobic	false
O4B	NE2	GLN- 291	3.09	161.97	H-Bond (Protein Donor)	false
O2X	NE2	GLN- 292	2.98	175.2	H-Bond (Protein Donor)	false
C4B	CD1	ILE- 324	4.42	0	Hydrophobic	false
C1B	CD1	ILE- 324	3.57	0	Hydrophobic	false
N7N	OE1	GLU- 340	3.29	154.37	H-Bond (Ligand Donor)	false
O1A	N	GLY- 344	3.01	168	H-Bond (Protein Donor)	false
C5D	CG2	THR- 345	4.23	0	Hydrophobic	false
C4D	CB	THR- 345	3.8	0	Hydrophobic	false
O4D	N	THR- 345	3.16	167.12	H-Bond (Protein Donor)	false
O2A	N	ALA- 346	2.82	156.64	H-Bond (Protein Donor)	false
C3B	CB	ALA- 346	4.32	0	Hydrophobic	false
O1X	NZ	LYS- 348	3.3	133.24	H-Bond (Protein Donor)	false
O1X	NZ	LYS- 348	3.3	0	Ionic (Protein Cationic)	false
O3X	OH	TYR- 349	2.51	177.59	H-Bond (Protein Donor)	false
C2B	CE1	TYR- 349	3.77	0	Hydrophobic	false
N6A	O	ASN- 356	2.84	165.16	H-Bond (Ligand Donor)	false
N1A	N	ASN- 356	3.08	146.88	H-Bond (Protein Donor)	false
O2N	O	HOH- 1009	2.52	179.97	H-Bond (Protein Donor)	false