scPDB - 3mg3 entry

Protein Data Bank Entry:

PDB ID : 3mg3

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2010-04-05

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Orange carotenoid-binding protein
ID:	OCP_SYNY3
AC:	P74102
Organism:	Synechocystis sp.
Reign:	Bacteria
TaxID:	1111708
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	17.235
Number of residues:	57
Including
Standard Amino Acids:	57
Non Standard Amino Acids:	0
Water Molecules:	0
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.426	1441.125

% Hydrophobic	% Polar
62.53	37.47
According to VolSite

Ligand :

HET Code:	ECH
Formula:	C40H54O
Molecular weight:	550.856 g/mol
DrugBank ID:	-
Buried Surface Area:	72.56 %
Polar Surface area:	17.07 Å2

Number of
H-Bond Acceptors:	1
H-Bond Donors:	0
Rings:	2
Aromatic rings:	0
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	2
Rotatable Bonds:	10

Mass center Coordinates

X	Y	Z
-21.1265	11.6757	-8.19229

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	CD2	LEU- 37	3.81	0	Hydrophobic	false
C33	CG2	ILE- 40	3.79	0	Hydrophobic	false
C31	CG2	ILE- 40	4.11	0	Hydrophobic	false
C4	CG2	ILE- 40	3.83	0	Hydrophobic	false
C2	CB	TRP- 41	4.02	0	Hydrophobic	false
C31	CE3	TRP- 41	4.01	0	Hydrophobic	false
C31	CG	TYR- 44	3.29	0	Hydrophobic	false
C34	CE1	TYR- 44	4.38	0	Hydrophobic	false
C34	CD1	ILE- 53	4.36	0	Hydrophobic	false
C35	CG2	ILE- 53	3.89	0	Hydrophobic	false
C35	CD2	LEU- 107	4.09	0	Hydrophobic	false
C3	CZ3	TRP- 110	3.77	0	Hydrophobic	false
C4	CE3	TRP- 110	3.62	0	Hydrophobic	false
C33	CD2	TRP- 110	3.49	0	Hydrophobic	false
C34	CB	TRP- 110	4.12	0	Hydrophobic	false
C32	CE3	TRP- 110	3.96	0	Hydrophobic	false
C34	CB	TYR- 111	4.18	0	Hydrophobic	false
C32	SD	MET- 117	3.95	0	Hydrophobic	false
C36	CD1	ILE- 151	3.71	0	Hydrophobic	false
C36	CB	THR- 152	4.22	0	Hydrophobic	false
C36	CD2	LEU- 155	3.84	0	Hydrophobic	false
C33	CG2	VAL- 158	3.57	0	Hydrophobic	false
C33	CE	MET- 161	4.38	0	Hydrophobic	false
O27	OH	TYR- 201	2.62	154.76	H-Bond (Protein Donor)	false
C28	CZ	TYR- 201	4.29	0	Hydrophobic	false
C28	CD2	LEU- 205	3.81	0	Hydrophobic	false
C28	CD1	LEU- 223	4.01	0	Hydrophobic	false
C39	CD2	LEU- 223	4.5	0	Hydrophobic	false
C39	CB	PRO- 225	4.14	0	Hydrophobic	false
C37	CG	PRO- 226	4.49	0	Hydrophobic	false
C40	CZ	PHE- 240	4.07	0	Hydrophobic	false
C39	CE2	PHE- 240	4.16	0	Hydrophobic	false
C40	SG	CYS- 245	3.59	0	Hydrophobic	false
C40	CD1	LEU- 248	4.08	0	Hydrophobic	false
C38	CG	LEU- 250	3.86	0	Hydrophobic	false
C38	CG2	VAL- 273	3.55	0	Hydrophobic	false
C35	CD2	TRP- 277	3.77	0	Hydrophobic	false
C35	CE2	PHE- 278	4.05	0	Hydrophobic	false
C36	SD	MET- 284	3.9	0	Hydrophobic	false
C37	SD	MET- 284	3.87	0	Hydrophobic	false
C37	CD1	ILE- 286	4.14	0	Hydrophobic	false
O27	NE1	TRP- 288	2.88	150.63	H-Bond (Protein Donor)	false
C38	CZ2	TRP- 288	3.85	0	Hydrophobic	false
C28	CD1	ILE- 303	3.87	0	Hydrophobic	false
C38	CG2	ILE- 303	4.05	0	Hydrophobic	false
C39	CB	ILE- 303	4.07	0	Hydrophobic	false