scPDB - 4blc entry

Protein Data Bank Entry:

PDB ID : 4blc

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 1998-09-27

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Catalase
ID:	CATA_BOVIN
AC:	P00432
Organism:	Bos taurus
Reign:	Eukaryota
TaxID:	9913
EC Number:	1.11.1.6

Chains:

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

Ligand binding site composition:

B-Factor:	59.384
Number of residues:	31
Including
Standard Amino Acids:	31
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.747	712.125

% Hydrophobic	% Polar
52.13	47.87
According to VolSite

Ligand :

HET Code:	NDP
Formula:	C21H26N7O17P3
Molecular weight:	741.389 g/mol
DrugBank ID:	DB02338
Buried Surface Area:	57.84 %
Polar Surface area:	404.9 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	5
Rings:	5
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
12.6133	51.4176	35.984

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
C4N	CG	PRO- 150	3.76	0	Hydrophobic	false
O2D	NE2	HIS- 193	3.26	160.64	H-Bond (Protein Donor)	false
C2D	CZ	PHE- 197	3.91	0	Hydrophobic	false
N6A	OG	SER- 200	2.81	156.22	H-Bond (Ligand Donor)	false
O1X	CZ	ARG- 202	3.83	0	Ionic (Protein Cationic)	false
DuAr	CZ	ARG- 202	3.82	161.65	Pi/Cation	false
O2X	OD2	ASP- 212	2.7	136.44	H-Bond (Protein Donor)	false
O7N	NE2	HIS- 234	3.48	125.39	H-Bond (Protein Donor)	false
O3X	NZ	LYS- 236	2.81	161.41	H-Bond (Protein Donor)	false
O3X	NZ	LYS- 236	2.81	0	Ionic (Protein Cationic)	false
C3N	CG1	VAL- 301	4.22	0	Hydrophobic	false
C3D	CG2	VAL- 301	3.84	0	Hydrophobic	false
N7N	O	TRP- 302	3.04	120.59	H-Bond (Ligand Donor)	false
O1N	N	HIS- 304	3.19	121.34	H-Bond (Protein Donor)	false
O2N	N	HIS- 304	3.01	163.74	H-Bond (Protein Donor)	false
O3D	OG1	THR- 444	3.15	169.69	H-Bond (Ligand Donor)	false
C2D	CD1	PHE- 445	4.21	0	Hydrophobic	false
C5B	CG2	VAL- 449	4.19	0	Hydrophobic	false
C1B	CG1	VAL- 449	4.43	0	Hydrophobic	false
C4D	CG2	VAL- 449	3.84	0	Hydrophobic	false