scPDB - 4uir entry

Protein Data Bank Entry:

PDB ID : 4uir

Resolution :2.750 Å

Experimental Method : X-ray

Deposition Date : 2015-04-02

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Oleate hydratase
ID:	OLHYD_ELIME
AC:	C7DLJ6
Organism:	Elizabethkingia meningoseptica
Reign:	Bacteria
TaxID:	238
EC Number:	4.2.1.53

Chains:

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

Ligand binding site composition:

B-Factor:	31.992
Number of residues:	64
Including
Standard Amino Acids:	62
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.132	411.750

% Hydrophobic	% Polar
50.00	50.00
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	76.33 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
34.324	-21.3103	-16.3068

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
C4'	CG2	ILE- 72	3.89	0	Hydrophobic	false
O1P	N	ALA- 73	2.97	155.93	H-Bond (Protein Donor)	false
O3B	OE2	GLU- 96	3.4	165.49	H-Bond (Ligand Donor)	false
O2B	OE1	GLN- 97	3.2	153.03	H-Bond (Ligand Donor)	false
N3A	N	GLN- 97	3.39	123.6	H-Bond (Protein Donor)	false
O1A	N	SER- 104	2.99	162.41	H-Bond (Protein Donor)	false
O1A	OG	SER- 104	3.14	122.4	H-Bond (Protein Donor)	false
C8M	CB	SER- 104	3.88	0	Hydrophobic	false
C3'	CB	SER- 104	4.46	0	Hydrophobic	false
C2'	CD2	LEU- 105	4.13	0	Hydrophobic	false
C9A	CD	ARG- 121	3.88	0	Hydrophobic	false
C2'	CD	ARG- 121	4.18	0	Hydrophobic	false
N3	O	GLU- 122	2.66	155.17	H-Bond (Ligand Donor)	false
O4	N	GLU- 122	2.53	169.54	H-Bond (Protein Donor)	false
O2	OH	TYR- 127	2.51	158.27	H-Bond (Protein Donor)	false
N6A	O	VAL- 290	3.19	163.33	H-Bond (Ligand Donor)	false
O2A	OG	SER- 332	2.97	158.29	H-Bond (Protein Donor)	false
C2B	CB	SER- 332	3.82	0	Hydrophobic	false
C8M	CG	MET- 333	3.93	0	Hydrophobic	false
C3'	CE	MET- 333	4.48	0	Hydrophobic	false
C9	SD	MET- 333	3.99	0	Hydrophobic	false
C8M	CG2	THR- 334	3.63	0	Hydrophobic	false
C7M	CH2	TRP- 389	4.21	0	Hydrophobic	false
C7M	CE	MET- 507	4.38	0	Hydrophobic	false
C8M	CD1	ILE- 510	3.57	0	Hydrophobic	false
C5'	CG	GLN- 538	4.14	0	Hydrophobic	false
C1'	CD1	PHE- 548	3.84	0	Hydrophobic	false
C9A	CE1	PHE- 548	3.04	0	Hydrophobic	false
C2'	CG	MET- 550	3.86	0	Hydrophobic	false
C4'	CG	MET- 550	4.25	0	Hydrophobic	false
C5'	CB	SER- 553	4.04	0	Hydrophobic	false