scPDB - 1hku entry

Protein Data Bank Entry:

PDB ID : 1hku

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2003-03-11

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	C-terminal-binding protein 1
ID:	CTBP1_RAT
AC:	Q9Z2F5
Organism:	Rattus norvegicus
Reign:	Eukaryota
TaxID:	10116
EC Number:	1.1.1

Chains:

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

Ligand binding site composition:

B-Factor:	38.782
Number of residues:	46
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.997	1039.500

% Hydrophobic	% Polar
45.45	54.55
According to VolSite

Ligand :

HET Code:	NAD
Formula:	C21H26N7O14P2
Molecular weight:	662.417 g/mol
DrugBank ID:	-
Buried Surface Area:	67.16 %
Polar Surface area:	343.54 Å2

Number of
H-Bond Acceptors:	18
H-Bond Donors:	6
Rings:	5
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	3
Rotatable Bonds:	11

Mass center Coordinates

X	Y	Z
1.31736	27.3135	28.6528

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
C4N	CG2	THR- 117	3.63	0	Hydrophobic	false
O2A	CZ	ARG- 173	3.74	0	Ionic (Protein Cationic)	false
O2A	NH1	ARG- 173	2.73	125.17	H-Bond (Protein Donor)	false
O2A	N	ARG- 173	3.13	168.04	H-Bond (Protein Donor)	false
O1N	N	VAL- 174	2.83	154.07	H-Bond (Protein Donor)	false
O3B	OD2	ASP- 193	2.84	166.15	H-Bond (Ligand Donor)	false
O2B	OD1	ASP- 193	2.86	173.4	H-Bond (Ligand Donor)	false
C2B	CD2	TYR- 195	4.33	0	Hydrophobic	false
C1B	CB	CYS- 226	3.9	0	Hydrophobic	false
N7A	ND2	ASN- 229	3.2	133.68	H-Bond (Protein Donor)	false
N7A	ND2	ASN- 232	3.37	120.72	H-Bond (Protein Donor)	false
N7N	O	THR- 253	2.72	159.27	H-Bond (Ligand Donor)	false
O2D	O	ALA- 254	2.91	139.89	H-Bond (Ligand Donor)	false
C1D	CB	ALA- 254	4.13	0	Hydrophobic	false
C2D	CG	ARG- 255	4.13	0	Hydrophobic	false
N7N	OD2	ASP- 279	2.86	161.01	H-Bond (Ligand Donor)	false
O7N	N	TRP- 307	3.35	122.13	H-Bond (Protein Donor)	false
C4N	CB	TRP- 307	3.94	0	Hydrophobic	false
O1N	O	HOH- 2076	2.77	179.97	H-Bond (Protein Donor)	false
N6A	O	HOH- 2078	3.05	156.79	H-Bond (Ligand Donor)	false