scPDB - 3mtw entry

Protein Data Bank Entry:

PDB ID : 3mtw

Resolution :1.700 Å

Experimental Method : X-ray

Deposition Date : 2010-05-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Xaa-Pro dipeptidase, putative
ID:	Q9A4Z9_CAUCR
AC:	Q9A4Z9
Organism:	Caulobacter crescentus
Reign:	Bacteria
TaxID:	190650
EC Number:	/

Chains:

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

Ligand binding site composition:

B-Factor:	20.697
Number of residues:	35
Including
Standard Amino Acids:	30
Non Standard Amino Acids:	3
Water Molecules:	2
Cofactors:
Metals:	ZN ZN

Cavity properties

Ligandability	Volume (Å3)
1.310	1299.375

% Hydrophobic	% Polar
39.74	60.26
According to VolSite

Ligand :

HET Code:	M3R
Formula:	C7H16N4O4P
Molecular weight:	251.200 g/mol
DrugBank ID:	-
Buried Surface Area:	77.77 %
Polar Surface area:	165.74 Å2

Number of
H-Bond Acceptors:	6
H-Bond Donors:	4
Rings:	0
Aromatic rings:	0
Anionic atoms:	2
Cationic atoms:	1
Rule of Five Violation:	0
Rotatable Bonds:	8

Mass center Coordinates

X	Y	Z
30.8343	118.271	8.04569

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
OPA	ZN	ZN- 1	2	0	Metal Acceptor	false
OPB	ZN	ZN- 2	1.92	0	Metal Acceptor	false
OPB	NE2	HIS- 171	2.79	159.46	H-Bond (Protein Donor)	false
OXT	N	VAL- 218	3.16	126.49	H-Bond (Protein Donor)	false
O	N	VAL- 218	2.95	178.09	H-Bond (Protein Donor)	false
CB	CB	VAL- 218	4.49	0	Hydrophobic	false
CD	CG2	VAL- 218	4.03	0	Hydrophobic	false
OXT	N	PHE- 219	2.71	149.24	H-Bond (Protein Donor)	false
CB	CD2	PHE- 219	3.49	0	Hydrophobic	false
CD	CE2	PHE- 219	3.51	0	Hydrophobic	false
O	NE2	HIS- 254	2.9	163.6	H-Bond (Protein Donor)	false
NH2	OD2	ASP- 294	3.12	157.32	H-Bond (Ligand Donor)	false
NE	OD1	ASP- 318	3.06	142.49	H-Bond (Ligand Donor)	false
NH1	OD1	ASP- 318	3.09	131.98	H-Bond (Ligand Donor)	false
CZ	OD1	ASP- 318	3.44	0	Ionic (Ligand Cationic)	false
CG	CD1	ILE- 321	4.49	0	Hydrophobic	false
NH2	OE1	GLN- 325	2.91	150.76	H-Bond (Ligand Donor)	false
CB	CG1	ILE- 347	4.49	0	Hydrophobic	false