scPDB - 1j0b entry

Protein Data Bank Entry:

PDB ID : 1j0b

Resolution :2.700 Å

Experimental Method : X-ray

Deposition Date : 2002-11-12

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Putative 1-aminocyclopropane-1-carboxylate deaminase
ID:	1A1D_PYRHO
AC:	O57809
Organism:	Pyrococcus horikoshii
Reign:	Archaea
TaxID:	70601
EC Number:	3.5.99.7

Chains:

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

Ligand binding site composition:

B-Factor:	45.891
Number of residues:	38
Including
Standard Amino Acids:	38
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.082	1272.375

% Hydrophobic	% Polar
53.85	46.15
According to VolSite

Ligand :

HET Code:	5PA
Formula:	C12H15N2O7P
Molecular weight:	330.230 g/mol
DrugBank ID:	DB02849
Buried Surface Area:	75.07 %
Polar Surface area:	172.09 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	2
Rings:	2
Aromatic rings:	1
Anionic atoms:	3
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	7

Mass center Coordinates

X	Y	Z
46.981	105.183	97.5512

Binding mode :

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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
O2P	NZ	LYS- 54	3.18	122.32	H-Bond (Protein Donor)	false
O4P	NZ	LYS- 54	2.83	127.21	H-Bond (Protein Donor)	false
O2P	NZ	LYS- 54	3.18	0	Ionic (Protein Cationic)	false
C9	CD	LYS- 54	4.16	0	Hydrophobic	false
O7	OG	SER- 81	2.73	137.28	H-Bond (Protein Donor)	false
O8	OG	SER- 81	2.82	149.65	H-Bond (Protein Donor)	false
O7	N	ASN- 82	2.88	130.14	H-Bond (Protein Donor)	false
O7	N	HIS- 83	3.16	163.07	H-Bond (Protein Donor)	false
C9	CB	HIS- 83	3.31	0	Hydrophobic	false
O1P	N	GLY- 190	3.42	136.44	H-Bond (Protein Donor)	false
O3P	N	GLY- 190	3.3	161.48	H-Bond (Protein Donor)	false
O1P	N	GLY- 192	2.72	122.32	H-Bond (Protein Donor)	false
O2P	N	THR- 194	2.89	167.42	H-Bond (Protein Donor)	false
C2A	CD1	TYR- 282	3.43	0	Hydrophobic	false
C8	CZ	TYR- 282	3.98	0	Hydrophobic	false
C2A	CB	THR- 308	3.86	0	Hydrophobic	false