scPDB - 4iae entry

Protein Data Bank Entry:

PDB ID : 4iae

Resolution :2.050 Å

Experimental Method : X-ray

Deposition Date : 2012-12-06

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:	27.812
Number of residues:	41
Including
Standard Amino Acids:	40
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.713	958.500

% Hydrophobic	% Polar
67.96	32.04
According to VolSite

Ligand :

HET Code:	1DX
Formula:	C35H32F4NO5
Molecular weight:	622.626 g/mol
DrugBank ID:	-
Buried Surface Area:	77.77 %
Polar Surface area:	93.93 Å2

Number of
H-Bond Acceptors:	5
H-Bond Donors:	1
Rings:	4
Aromatic rings:	4
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	1
Rotatable Bonds:	16

Mass center Coordinates

X	Y	Z
-11.2169	32.2171	79.5747

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
CAX	CE	MET- 1	3.76	0	Hydrophobic	false
CAU	CE	MET- 1	3.87	0	Hydrophobic	false
OAD	N	TYR- 2	2.98	164.27	H-Bond (Protein Donor)	false
CZD	CB	TYR- 2	4.35	0	Hydrophobic	false
FAJ	CG	TYR- 2	3.4	0	Hydrophobic	false
FAE	CB	LEU- 4	3.76	0	Hydrophobic	false
CAG	CD2	LEU- 4	3.42	0	Hydrophobic	false
CBI	CD2	LEU- 4	3.97	0	Hydrophobic	false
CAS	CG2	VAL- 5	3.64	0	Hydrophobic	false
FAK	CG	MET- 40	3.84	0	Hydrophobic	false
OBF	NE1	TRP- 74	2.96	143.67	H-Bond (Protein Donor)	false
CAO	CG2	THR- 78	4.19	0	Hydrophobic	false
FAK	CZ	TYR- 83	4.2	0	Hydrophobic	false
CAG	CZ	TYR- 83	3.34	0	Hydrophobic	false
CAO	CD2	LEU- 86	4.03	0	Hydrophobic	false
CAQ	CD2	LEU- 87	4.37	0	Hydrophobic	false
CBD	CD2	LEU- 87	4.07	0	Hydrophobic	false
FAA	SD	MET- 98	3.9	0	Hydrophobic	false
CAC	CD1	LEU- 101	3.61	0	Hydrophobic	false
CBN	CD2	LEU- 101	4.18	0	Hydrophobic	false
CBD	CD2	LEU- 104	3.96	0	Hydrophobic	false
CBK	CD2	LEU- 104	3.84	0	Hydrophobic	false
FAJ	CG1	VAL- 108	4.4	0	Hydrophobic	false
CBJ	CG2	VAL- 108	4.23	0	Hydrophobic	false
CAH	CG1	VAL- 108	4.01	0	Hydrophobic	false
CAK	CG1	VAL- 108	3.82	0	Hydrophobic	false
FAJ	CD1	PHE- 112	3.33	0	Hydrophobic	false
FAK	CE1	PHE- 112	3.29	0	Hydrophobic	false
CZD	CD1	LEU- 115	3.91	0	Hydrophobic	false
CBM	CD1	LEU- 115	3.75	0	Hydrophobic	false
OAB	N	ARG- 116	2.8	168.49	H-Bond (Protein Donor)	false
CAV	CG	PRO- 118	4.27	0	Hydrophobic	false
OAC	OH	TYR- 134	2.75	159.62	H-Bond (Protein Donor)	false
OAA	OG	SER- 136	3.23	139.92	H-Bond (Protein Donor)	false
OAC	OG	SER- 136	2.64	136.86	H-Bond (Protein Donor)	false
OAA	CZ	ARG- 138	3.76	0	Ionic (Protein Cationic)	false
OAB	CZ	ARG- 138	3.46	0	Ionic (Protein Cationic)	false
OAA	NH1	ARG- 138	2.71	155.73	H-Bond (Protein Donor)	false
OAB	NH2	ARG- 138	2.97	141.5	H-Bond (Protein Donor)	false
OAB	NH1	ARG- 138	3.16	134.2	H-Bond (Protein Donor)	false
CAX	CD	ARG- 138	4.41	0	Hydrophobic	false
CAX	CD1	LEU- 141	3.73	0	Hydrophobic	false
CAW	SD	MET- 144	3.86	0	Hydrophobic	false
CAV	CE	MET- 144	3.57	0	Hydrophobic	false
CAD	CD1	LEU- 148	3.78	0	Hydrophobic	false
CAW	CD1	LEU- 148	4.37	0	Hydrophobic	false
FAA	CB	LEU- 148	3.64	0	Hydrophobic	false
CAB	CD2	LEU- 148	4.1	0	Hydrophobic	false
CBN	CD2	LEU- 148	4.08	0	Hydrophobic	false
FAA	CD1	LEU- 152	3.82	0	Hydrophobic	false
OAA	O	HOH- 302	2.93	179.95	H-Bond (Protein Donor)	false