scPDB - 4jqh entry

Protein Data Bank Entry:

PDB ID : 4jqh

Resolution :2.300 Å

Experimental Method : X-ray

Deposition Date : 2013-03-20

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alr2278 protein
ID:	Q8YUQ7_NOSS1
AC:	Q8YUQ7
Organism:	Nostoc sp.
Reign:	Bacteria
TaxID:	103690
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	42.036
Number of residues:	45
Including
Standard Amino Acids:	43
Non Standard Amino Acids:	0
Water Molecules:	2
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.883	816.750

% Hydrophobic	% Polar
73.55	26.45
According to VolSite

Ligand :

HET Code:	1MF
Formula:	C40H38NO6
Molecular weight:	628.733 g/mol
DrugBank ID:	-
Buried Surface Area:	73.53 %
Polar Surface area:	103.16 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	1
Rings:	5
Aromatic rings:	5
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	17

Mass center Coordinates

X	Y	Z
-31.7144	-18.217	-11.7914

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
CBA	CE	MET- 1	4.47	0	Hydrophobic	false
CBB	CE	MET- 1	3.63	0	Hydrophobic	false
CAU	CE	MET- 1	3.76	0	Hydrophobic	false
OAD	N	TYR- 2	3.03	163.08	H-Bond (Protein Donor)	false
CAS	CB	TYR- 2	4.19	0	Hydrophobic	false
CAX	CD2	LEU- 4	3.52	0	Hydrophobic	false
CAU	CG2	VAL- 5	3.86	0	Hydrophobic	false
CBN	CG	MET- 40	4.47	0	Hydrophobic	false
CAE	SD	MET- 40	4.06	0	Hydrophobic	false
CAG	CE	MET- 40	4.39	0	Hydrophobic	false
CAF	CB	MET- 40	3.65	0	Hydrophobic	false
OBH	NE1	TRP- 74	3.15	149.2	H-Bond (Protein Donor)	false
CBF	CE2	TRP- 74	4.44	0	Hydrophobic	false
CAW	CZ2	TRP- 74	3.36	0	Hydrophobic	false
CAN	CG2	THR- 78	4.28	0	Hydrophobic	false
CAR	CZ	TYR- 83	3.34	0	Hydrophobic	false
CAV	CD2	LEU- 86	4.16	0	Hydrophobic	false
CAN	CD1	LEU- 87	3.94	0	Hydrophobic	false
CBT	CD1	LEU- 101	4.23	0	Hydrophobic	false
CAH	CD2	LEU- 101	3.59	0	Hydrophobic	false
CAN	CD2	LEU- 104	4.36	0	Hydrophobic	false
CAV	CG2	VAL- 108	4.41	0	Hydrophobic	false
CAK	CG1	VAL- 108	4.35	0	Hydrophobic	false
CAR	CG1	VAL- 108	3.62	0	Hydrophobic	false
CAG	CB	SER- 111	3.3	0	Hydrophobic	false
CAF	CB	PHE- 112	3.21	0	Hydrophobic	false
CAS	CD1	LEU- 115	3.81	0	Hydrophobic	false
CBP	CD1	LEU- 115	3.72	0	Hydrophobic	false
OAB	N	ARG- 116	2.97	155.19	H-Bond (Protein Donor)	false
CAZ	CG	PRO- 118	4.27	0	Hydrophobic	false
OAC	OG	SER- 136	2.6	177.12	H-Bond (Protein Donor)	false
OAB	NH2	ARG- 138	2.67	143.09	H-Bond (Protein Donor)	false
OAA	NH2	ARG- 138	3.08	135.3	H-Bond (Protein Donor)	false
OAA	NE	ARG- 138	2.7	162.19	H-Bond (Protein Donor)	false
OAB	CZ	ARG- 138	3.54	0	Ionic (Protein Cationic)	false
OAA	CZ	ARG- 138	3.32	0	Ionic (Protein Cationic)	false
CBB	CD1	LEU- 141	3.67	0	Hydrophobic	false
CBA	SD	MET- 144	3.91	0	Hydrophobic	false
CBA	CD1	LEU- 148	4.33	0	Hydrophobic	false
CBC	CD1	LEU- 148	4.35	0	Hydrophobic	false
CAP	CD1	LEU- 148	3.61	0	Hydrophobic	false
CAQ	CD2	LEU- 148	3.76	0	Hydrophobic	false
CAI	CD1	LEU- 152	3.97	0	Hydrophobic	false