scPDB - 1jxz entry

Protein Data Bank Entry:

PDB ID : 1jxz

Resolution :1.900 Å

Experimental Method : X-ray

Deposition Date : 2001-09-10

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	4-chlorobenzoyl coenzyme A dehalogenase
ID:	CBADH_PSEUC
AC:	A5JTM5
Organism:	Pseudomonas sp.
Reign:	Bacteria
TaxID:	72586
EC Number:	3.8.1.7

Chains:

Chain Name:	Percentage of Residues within binding site
A	89 %
B	11 %

Ligand binding site composition:

B-Factor:	16.605
Number of residues:	46
Including
Standard Amino Acids:	44
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.230	1110.375

% Hydrophobic	% Polar
46.81	53.19
According to VolSite

Ligand :

HET Code:	BCA
Formula:	C28H36N7O18P3S
Molecular weight:	883.608 g/mol
DrugBank ID:	DB01652
Buried Surface Area:	63.97 %
Polar Surface area:	449.91 Å2

Number of
H-Bond Acceptors:	23
H-Bond Donors:	6
Rings:	4
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	21

Mass center Coordinates

X	Y	Z
21.1422	114.181	37.6293

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
C1D	CB	HIS- 23	3.99	0	Hydrophobic	false
C5D	CG	ARG- 24	3.86	0	Hydrophobic	false
CCP	CD	ARG- 24	4.02	0	Hydrophobic	false
CEP	CB	ARG- 24	4.22	0	Hydrophobic	false
O4A	CZ	ARG- 24	3.54	0	Ionic (Protein Cationic)	false
O4A	NH2	ARG- 24	3.14	145.68	H-Bond (Protein Donor)	false
O4A	NE	ARG- 24	3.01	153.83	H-Bond (Protein Donor)	false
N6A	O	ALA- 62	3.3	128.98	H-Bond (Ligand Donor)	false
N4P	O	ALA- 62	2.85	164.51	H-Bond (Ligand Donor)	false
CEP	CB	ALA- 62	4.02	0	Hydrophobic	false
N6A	O	PHE- 64	2.69	153.84	H-Bond (Ligand Donor)	false
S1P	CB	PHE- 64	4.47	0	Hydrophobic	false
C2B	CB	PHE- 64	3.41	0	Hydrophobic	false
O1B	N	PHE- 64	2.94	172.14	H-Bond (Protein Donor)	false
N1A	N	LEU- 66	3.03	152.4	H-Bond (Protein Donor)	false
O2D	NE	ARG- 67	3.25	143.7	H-Bond (Protein Donor)	false
O2D	NH2	ARG- 67	3.27	140.12	H-Bond (Protein Donor)	false
O3D	NH2	ARG- 67	3.06	134.01	H-Bond (Protein Donor)	false
C4B	CB	TRP- 89	4.41	0	Hydrophobic	false
CDP	CG2	VAL- 110	4.39	0	Hydrophobic	false
CEP	CG1	VAL- 110	4.32	0	Hydrophobic	false
C6P	CB	ALA- 112	4.26	0	Hydrophobic	false
O1B	N	GLY- 114	2.9	162.97	H-Bond (Protein Donor)	false
C6P	CB	ALA- 136	4.41	0	Hydrophobic	false
C2P	CB	ALA- 136	4.01	0	Hydrophobic	false
S1P	CE2	TRP- 137	4.14	0	Hydrophobic	false
S1P	CG2	ILE- 140	3.84	0	Hydrophobic	false
S1P	CD1	ILE- 142	4.41	0	Hydrophobic	false
C6B	CG2	ILE- 142	3.91	0	Hydrophobic	false
C7B	CD1	ILE- 142	4.02	0	Hydrophobic	false
C4B	CG2	THR- 146	3.58	0	Hydrophobic	false
C6B	CG1	VAL- 236	4.2	0	Hydrophobic	false
C2D	CZ	PHE- 252	3.97	0	Hydrophobic	false
O1A	NE	ARG- 257	3.13	145.18	H-Bond (Protein Donor)	false
O1A	NH2	ARG- 257	2.9	155.35	H-Bond (Protein Donor)	false
O1A	CZ	ARG- 257	3.47	0	Ionic (Protein Cationic)	false
O2D	O	HOH- 544	2.52	161.63	H-Bond (Ligand Donor)	false