scPDB - 3mcy entry

Protein Data Bank Entry:

PDB ID : 3mcy

Resolution :2.900 Å

Experimental Method : X-ray

Deposition Date : 2010-03-29

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	FimH
ID:	Q9S497_ECOLX
AC:	Q9S497
Organism:	Escherichia coli
Reign:	Bacteria
TaxID:	562
EC Number:	/

Chains:

Chain Name:	Percentage of Residues within binding site
A	30 %
C	70 %

Ligand binding site composition:

B-Factor:	47.671
Number of residues:	38
Including
Standard Amino Acids:	37
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
0.535	482.625

% Hydrophobic	% Polar
48.25	51.75
According to VolSite

Ligand :

HET Code:	ZH1
Formula:	C20H22O8
Molecular weight:	390.384 g/mol
DrugBank ID:	-
Buried Surface Area:	67.86 %
Polar Surface area:	125.68 Å2

Number of
H-Bond Acceptors:	8
H-Bond Donors:	4
Rings:	3
Aromatic rings:	2
Anionic atoms:	0
Cationic atoms:	0
Rule of Five Violation:	0
Rotatable Bonds:	6

Mass center Coordinates

X	Y	Z
-53.4034	44.4885	14.7596

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
C15	CB	PHE- 1	4.17	0	Hydrophobic	false
O22	N	PHE- 1	3.04	124.99	H-Bond (Protein Donor)	false
O26	N	PHE- 1	2.86	150.41	H-Bond (Protein Donor)	false
C16	CG2	ILE- 13	3.79	0	Hydrophobic	false
C1	CB	PRO- 26	3.79	0	Hydrophobic	false
C20	CB	ASP- 47	4.2	0	Hydrophobic	false
C7	CB	ASP- 47	4.13	0	Hydrophobic	false
O26	N	ASP- 47	3.13	163.66	H-Bond (Protein Donor)	false
C20	CB	TYR- 48	4.17	0	Hydrophobic	false
C9	CB	TYR- 48	3.96	0	Hydrophobic	false
C8	CB	TYR- 48	3.67	0	Hydrophobic	false
DuAr	DuAr	TYR- 48	3.51	0	Aromatic Face/Face	false
C6	CD1	ILE- 52	4.19	0	Hydrophobic	false
C20	CD1	ILE- 52	3.94	0	Hydrophobic	false
O24	OD1	ASP- 54	2.65	166.34	H-Bond (Ligand Donor)	false
O26	OD2	ASP- 54	2.54	162.43	H-Bond (Ligand Donor)	false
O26	OD1	ASP- 54	3.36	132.3	H-Bond (Ligand Donor)	false
O21	NH2	ARG- 98	2.79	127.97	H-Bond (Protein Donor)	false
C18	CB	ALA- 122	3.94	0	Hydrophobic	false
C12	CB	ALA- 122	3.49	0	Hydrophobic	false
O23	NE2	GLN- 133	3.08	168.36	H-Bond (Protein Donor)	false
O24	ND2	ASN- 135	2.62	155.28	H-Bond (Protein Donor)	false
O23	OD1	ASP- 140	3.15	164.92	H-Bond (Ligand Donor)	false
C10	CB	ASN- 152	3.61	0	Hydrophobic	false
C4	CB	ASN- 152	3.49	0	Hydrophobic	false
C2	CB	ASP- 153	4.32	0	Hydrophobic	false
C3	CB	ASP- 153	3.8	0	Hydrophobic	false
O25	O	HOH- 186	3.08	159.08	H-Bond (Protein Donor)	false