scPDB - 2uuv entry

Protein Data Bank Entry:

PDB ID : 2uuv

Resolution :1.990 Å

Experimental Method : X-ray

Deposition Date : 2007-03-07

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alkyldihydroxyacetonephosphate synthase
ID:	ADAS_DICDI
AC:	O96759
Organism:	Dictyostelium discoideum
Reign:	Eukaryota
TaxID:	44689
EC Number:	2.5.1.26

Chains:

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

Ligand binding site composition:

B-Factor:	18.787
Number of residues:	59
Including
Standard Amino Acids:	58
Non Standard Amino Acids:	0
Water Molecules:	1
Cofactors:
Metals:

Cavity properties

Ligandability	Volume (Å3)
1.194	897.750

% Hydrophobic	% Polar
49.62	50.38
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	75.83 %
Polar Surface area:	381.7 Å2

Number of
H-Bond Acceptors:	22
H-Bond Donors:	7
Rings:	6
Aromatic rings:	3
Anionic atoms:	2
Cationic atoms:	0
Rule of Five Violation:	3
Rotatable Bonds:	13

Mass center Coordinates

X	Y	Z
-22.0608	68.5967	-29.1049

Binding mode :

What is Poseview ?

2D View
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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
C7M	CH2	TRP- 24	3.94	0	Hydrophobic	false
C8M	CZ3	TRP- 24	3.35	0	Hydrophobic	false
C8M	CB	LYS- 124	3.84	0	Hydrophobic	false
O2B	O	PRO- 169	2.73	148.78	H-Bond (Ligand Donor)	false
O2A	N	GLY- 171	2.75	154.36	H-Bond (Protein Donor)	false
O1P	N	GLY- 172	3.03	176.9	H-Bond (Protein Donor)	false
O2A	N	GLY- 173	2.87	147.84	H-Bond (Protein Donor)	false
O2'	OG	SER- 174	2.61	151.11	H-Bond (Ligand Donor)	false
O2P	N	SER- 174	2.84	158.18	H-Bond (Protein Donor)	false
O2P	OG	SER- 174	2.68	166.89	H-Bond (Protein Donor)	false
O1A	ND2	ASN- 175	2.88	163.19	H-Bond (Protein Donor)	false
O1A	N	ASN- 175	3.08	156.12	H-Bond (Protein Donor)	false
C5B	CB	ASN- 175	3.91	0	Hydrophobic	false
C8M	CG2	ILE- 176	3.63	0	Hydrophobic	false
C3B	CB	ALA- 179	3.57	0	Hydrophobic	false
C5B	CG2	ILE- 180	4.45	0	Hydrophobic	false
C3B	CG2	ILE- 180	3.68	0	Hydrophobic	false
O4	N	ASP- 237	2.78	170.84	H-Bond (Protein Donor)	false
C6	CB	ASP- 237	4.03	0	Hydrophobic	false
C2'	CB	SER- 238	4.39	0	Hydrophobic	false
C9A	CB	SER- 238	3.61	0	Hydrophobic	false
O2'	OG	SER- 238	2.66	154.41	H-Bond (Protein Donor)	false
C4'	CB	SER- 242	4.13	0	Hydrophobic	false
O1P	OG1	THR- 243	2.98	172.3	H-Bond (Protein Donor)	false
O1P	N	THR- 243	2.8	148.83	H-Bond (Protein Donor)	false
C1B	CB	ALA- 249	3.72	0	Hydrophobic	false
O4'	OG1	THR- 250	3.03	148.24	H-Bond (Ligand Donor)	false
C4B	CG2	THR- 250	3.7	0	Hydrophobic	false
C3'	CB	SER- 252	4.03	0	Hydrophobic	false
O2	N	SER- 253	2.89	145.82	H-Bond (Protein Donor)	false
N3	OG	SER- 253	3.07	147.3	H-Bond (Ligand Donor)	false
N3	O	SER- 253	3.07	132.33	H-Bond (Ligand Donor)	false
C4B	CG	GLU- 301	4.47	0	Hydrophobic	false
N6A	O	ILE- 307	2.9	171.55	H-Bond (Ligand Donor)	false
N1A	N	ILE- 307	2.91	152.9	H-Bond (Protein Donor)	false
C7M	CG	PRO- 444	3.36	0	Hydrophobic	false