scPDB - 4fnd entry

Protein Data Bank Entry:

PDB ID : 4fnd

Resolution :1.850 Å

Experimental Method : X-ray

Deposition Date : 2012-06-19

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Enoyl-CoA hydratase
ID:	P96907_MYCTX
AC:	P96907
Organism:	Mycobacterium tuberculosis
Reign:	Bacteria
TaxID:	1773
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	28.002
Number of residues:	36
Including
Standard Amino Acids:	33
Non Standard Amino Acids:	0
Water Molecules:	3
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.166	361.125

% Hydrophobic	% Polar
70.09	29.91
According to VolSite

Ligand :

HET Code:	3H9
Formula:	C27H42N7O18P3S
Molecular weight:	877.645 g/mol
DrugBank ID:	-
Buried Surface Area:	43.47 %
Polar Surface area:	449.91 Å2

Number of
H-Bond Acceptors:	23
H-Bond Donors:	6
Rings:	3
Aromatic rings:	2
Anionic atoms:	4
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	24

Mass center Coordinates

X	Y	Z
12.1968	-8.1783	19.2795

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
C1B	CE	LYS- 22	4.13	0	Hydrophobic	false
C4B	CE	LYS- 22	3.54	0	Hydrophobic	false
C1B	CG2	VAL- 23	4.18	0	Hydrophobic	false
CCP	CG1	VAL- 23	3.97	0	Hydrophobic	false
CDP	CG1	VAL- 23	4.11	0	Hydrophobic	false
C5B	CG1	VAL- 23	4.08	0	Hydrophobic	false
CCP	CG1	VAL- 57	4.36	0	Hydrophobic	false
CDP	CG1	VAL- 57	4.03	0	Hydrophobic	false
N6A	O	GLY- 60	3.24	121.33	H-Bond (Ligand Donor)	false
N6A	O	PHE- 62	2.89	160.53	H-Bond (Ligand Donor)	false
C3	CD2	PHE- 62	3.74	0	Hydrophobic	false
N1A	N	LEU- 64	2.99	178.39	H-Bond (Protein Donor)	false
C6	CD1	LEU- 67	4.47	0	Hydrophobic	false
C4	CD1	LEU- 79	4.08	0	Hydrophobic	false
C5	CD2	LEU- 79	4.01	0	Hydrophobic	false
CEP	CB	HIS- 103	4.18	0	Hydrophobic	false
C6P	CG2	ILE- 105	4.45	0	Hydrophobic	false
CDP	CG1	ILE- 105	4.39	0	Hydrophobic	false
CEP	CG1	ILE- 105	4.1	0	Hydrophobic	false
C2	CB	ALA- 106	3.96	0	Hydrophobic	false
C2P	CB	ALA- 106	3.45	0	Hydrophobic	false
O5P	ND2	ASN- 129	2.85	150.01	H-Bond (Protein Donor)	false
O3	OE2	GLU- 130	2.69	171.12	H-Bond (Ligand Donor)	false
S1P	CG	GLU- 130	3.84	0	Hydrophobic	false
C2	CG	GLU- 130	4.31	0	Hydrophobic	false
C2P	CD1	ILE- 133	3.58	0	Hydrophobic	false
C6	SD	MET- 135	3.51	0	Hydrophobic	false
S1P	CE	MET- 135	3.26	0	Hydrophobic	false
C5	CG	PRO- 138	3.6	0	Hydrophobic	false
O1	O	HOH- 406	2.79	179.97	H-Bond (Protein Donor)	false
N4P	O	HOH- 507	2.8	125.06	H-Bond (Ligand Donor)	false