scPDB - 1ez0 entry

Protein Data Bank Entry:

PDB ID : 1ez0

Resolution :2.100 Å

Experimental Method : X-ray

Deposition Date : 2000-05-09

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	NADP-dependent fatty aldehyde dehydrogenase
ID:	ALDH_VIBHA
AC:	Q56694
Organism:	Vibrio harveyi
Reign:	Bacteria
TaxID:	669
EC Number:	1.2.1.4

Chains:

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

Ligand binding site composition:

B-Factor:	16.982
Number of residues:	53
Including
Standard Amino Acids:	49
Non Standard Amino Acids:	0
Water Molecules:	4
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.020	374.625

% Hydrophobic	% Polar
60.36	39.64
According to VolSite

Ligand :

HET Code:	NAP
Formula:	C21H25N7O17P3
Molecular weight:	740.381 g/mol
DrugBank ID:	DB03461
Buried Surface Area:	68.29 %
Polar Surface area:	405.54 Å2

Number of
H-Bond Acceptors:	21
H-Bond Donors:	5
Rings:	5
Aromatic rings:	3
Anionic atoms:	4
Cationic atoms:	1
Rule of Five Violation:	2
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
74.472	23.855	60.6626

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
C4B	CD2	PHE- 143	4.31	0	Hydrophobic	false
C1B	CD2	PHE- 143	4.04	0	Hydrophobic	false
O2N	N	SER- 146	3.38	145.47	H-Bond (Protein Donor)	false
O2N	OG	SER- 146	2.62	158.11	H-Bond (Protein Donor)	false
O3B	NZ	LYS- 172	2.91	140.71	H-Bond (Protein Donor)	false
O2B	NZ	LYS- 172	3.24	132.28	H-Bond (Protein Donor)	false
O1X	NZ	LYS- 172	3.03	122.02	H-Bond (Protein Donor)	false
O1X	NZ	LYS- 172	3.03	0	Ionic (Protein Cationic)	false
O1N	NE2	HIS- 174	2.78	135.18	H-Bond (Protein Donor)	false
O2N	NE2	HIS- 174	3.33	144.23	H-Bond (Protein Donor)	false
O1X	N	THR- 175	2.98	165.27	H-Bond (Protein Donor)	false
O1X	OG1	THR- 175	2.73	158.74	H-Bond (Protein Donor)	false
O2X	CZ	ARG- 210	3.83	0	Ionic (Protein Cationic)	false
O3X	CZ	ARG- 210	3.8	0	Ionic (Protein Cationic)	false
O2X	NE	ARG- 210	2.82	157.8	H-Bond (Protein Donor)	false
O3X	NH2	ARG- 210	3.15	150.65	H-Bond (Protein Donor)	false
N1A	NE2	GLN- 214	3.2	167.73	H-Bond (Protein Donor)	false
C1B	CE2	PHE- 227	4.42	0	Hydrophobic	false
C4B	CE2	PHE- 227	3.94	0	Hydrophobic	false
C2N	CG2	THR- 228	3.97	0	Hydrophobic	false
O1A	N	SER- 230	2.77	158.33	H-Bond (Protein Donor)	false
O1A	OG	SER- 230	2.84	156.68	H-Bond (Protein Donor)	false
C5D	CD1	ILE- 327	4.08	0	Hydrophobic	false
O2D	OE2	GLU- 377	3.06	127.54	H-Bond (Ligand Donor)	false
C5D	CE2	PHE- 379	4.45	0	Hydrophobic	false
C3D	CD1	PHE- 379	3.52	0	Hydrophobic	false
C2D	CE1	PHE- 379	3.5	0	Hydrophobic	false
O2X	O	HOH- 1607	2.76	163.67	H-Bond (Protein Donor)	false