scPDB - 4aov entry

Protein Data Bank Entry:

PDB ID : 4aov

Resolution :1.930 Å

Experimental Method : X-ray

Deposition Date : 2012-03-30

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:	Q6AQ66_DESPS
AC:	Q6AQ66
Organism:	Desulfotalea psychrophila
Reign:	Bacteria
TaxID:	177439
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	16.018
Number of residues:	44
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	1
Water Molecules:	3
Cofactors:
Metals:	MG

Cavity properties

Ligandability	Volume (Å3)
0.487	256.500

% Hydrophobic	% Polar
59.21	40.79
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	53.46 %
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
8.96675	3.69077	24.0443

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
O7N	N	THR- 74	2.95	164.53	H-Bond (Protein Donor)	false
O2D	N	THR- 76	3.2	163.29	H-Bond (Protein Donor)	false
O3D	NH2	ARG- 81	2.81	152.04	H-Bond (Protein Donor)	false
O7N	ND2	ASN- 95	3.01	168.88	H-Bond (Protein Donor)	false
C1B	CD2	LEU- 285	4.35	0	Hydrophobic	false
C5B	CD2	LEU- 285	4.12	0	Hydrophobic	false
O1A	N	GLY- 306	2.81	171.97	H-Bond (Protein Donor)	false
C4D	CB	THR- 307	4.2	0	Hydrophobic	false
O4D	N	THR- 307	3.12	175.28	H-Bond (Protein Donor)	false
O2A	N	VAL- 308	2.8	154.47	H-Bond (Protein Donor)	false
C3B	CG1	VAL- 308	3.9	0	Hydrophobic	false
C5D	CB	GLN- 309	3.76	0	Hydrophobic	false
O2X	NE2	HIS- 311	2.69	167.44	H-Bond (Protein Donor)	false
N6A	O	ASN- 324	2.89	158.32	H-Bond (Ligand Donor)	false
N1A	N	ASN- 324	2.92	159.31	H-Bond (Protein Donor)	false
N7N	O	HOH- 2042	3.14	159.24	H-Bond (Ligand Donor)	false