scPDB - 4ktk entry

Protein Data Bank Entry:

PDB ID : 4ktk

Resolution :1.400 Å

Experimental Method : X-ray

Deposition Date : 2013-05-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Cytochrome P450
ID:	I6YD01_MYCTU
AC:	I6YD01
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	83332
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	13.099
Number of residues:	28
Including
Standard Amino Acids:	25
Non Standard Amino Acids:	1
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.503	1309.500

% Hydrophobic	% Polar
55.67	44.33
According to VolSite

Ligand :

HET Code:	KTK
Formula:	C15H13N3O3
Molecular weight:	283.282 g/mol
DrugBank ID:	-
Buried Surface Area:	61.54 %
Polar Surface area:	115.39 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	5
Rings:	3
Aromatic rings:	3
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	2

Mass center Coordinates

X	Y	Z
-11.9053	17.2604	3.327

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
CAS	CG1	VAL- 78	4.41	0	Hydrophobic	false
CAD	CG1	VAL- 78	3.61	0	Hydrophobic	false
CAR	CG1	VAL- 82	4.13	0	Hydrophobic	false
OAT	ND2	ASN- 85	3.04	153.95	H-Bond (Protein Donor)	false
CAQ	CB	ASN- 85	4.27	0	Hydrophobic	false
NAA	O	ALA- 167	3.07	154.12	H-Bond (Ligand Donor)	false
CAE	CB	ALA- 167	3.43	0	Hydrophobic	false
DuAr	DuAr	PHE- 168	3.97	0	Aromatic Face/Face	false
CAF	CG1	VAL- 228	3.86	0	Hydrophobic	false
CAP	CB	THR- 229	3.88	0	Hydrophobic	false
CAP	CB	ALA- 233	3.98	0	Hydrophobic	false
NAM	OE1	GLN- 385	3.26	125.89	H-Bond (Ligand Donor)	false
NAL	NE2	GLN- 385	3.17	148.53	H-Bond (Protein Donor)	false