scPDB - 4bca entry

Protein Data Bank Entry:

PDB ID : 4bca

Resolution :2.400 Å

Experimental Method : X-ray

Deposition Date : 2012-10-01

Activity from ChEMBL: What is pChEMBL ?

	Min	Mean	Median	Standard Deviation	Max	Count
pChEMBL:

List of CHEMBLId :

Binding Site :

Uniprot Annotation

Name:	Alkyldihydroxyacetonephosphate synthase, peroxisomal
ID:	ADAS_CAVPO
AC:	P97275
Organism:	Cavia porcellus
Reign:	Eukaryota
TaxID:	10141
EC Number:	2.5.1.26

Chains:

Chain Name:	Percentage of Residues within binding site
A	2 %
B	98 %

Ligand binding site composition:

B-Factor:	20.634
Number of residues:	70
Including
Standard Amino Acids:	63
Non Standard Amino Acids:	1
Water Molecules:	6
Cofactors:
Metals:	CL

Cavity properties

Ligandability	Volume (Å3)
1.340	1161.000

% Hydrophobic	% Polar
50.58	49.42
According to VolSite

Ligand :

HET Code:	FAD
Formula:	C27H31N9O15P2
Molecular weight:	783.534 g/mol
DrugBank ID:	DB03147
Buried Surface Area:	77.15 %
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
45.835	44.9889	71.5727

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
C8M	CZ3	TRP- 96	3.62	0	Hydrophobic	false
C7M	CH2	TRP- 96	3.82	0	Hydrophobic	false
C8M	CB	HIS- 189	3.83	0	Hydrophobic	false
O2B	O	PRO- 234	2.73	151.53	H-Bond (Ligand Donor)	false
O1A	N	GLY- 236	2.66	145.21	H-Bond (Protein Donor)	false
O1P	N	GLY- 237	2.84	170.74	H-Bond (Protein Donor)	false
O1A	N	GLY- 238	3.08	156.02	H-Bond (Protein Donor)	false
O2P	OG1	THR- 239	2.7	170.14	H-Bond (Protein Donor)	false
O2P	N	THR- 239	3.13	157.28	H-Bond (Protein Donor)	false
C2'	CB	THR- 239	4.26	0	Hydrophobic	false
C8M	CB	THR- 239	4.19	0	Hydrophobic	false
O2'	OG1	THR- 239	2.6	163.5	H-Bond (Ligand Donor)	false
O2A	N	SER- 240	2.97	125.33	H-Bond (Protein Donor)	false
C5B	CB	SER- 240	4.37	0	Hydrophobic	false
C1'	CG2	VAL- 241	4.48	0	Hydrophobic	false
C8M	CG1	VAL- 241	3.58	0	Hydrophobic	false
C2B	CD2	LEU- 245	3.93	0	Hydrophobic	false
C6	CB	ASP- 303	3.84	0	Hydrophobic	false
N5	N	ASP- 303	3.34	125.23	H-Bond (Protein Donor)	false
O4	N	ASP- 303	2.9	155.59	H-Bond (Protein Donor)	false
C6	CB	SER- 304	3.75	0	Hydrophobic	false
C4'	CB	SER- 308	3.83	0	Hydrophobic	false
O1P	N	THR- 309	2.93	151.21	H-Bond (Protein Donor)	false
O1P	OG1	THR- 309	2.81	171.23	H-Bond (Protein Donor)	false
C4B	CB	SER- 315	4.43	0	Hydrophobic	false
C1B	CB	SER- 315	4.01	0	Hydrophobic	false
C5'	CG2	THR- 316	4.31	0	Hydrophobic	false
C5B	CG2	THR- 316	3.76	0	Hydrophobic	false
O4'	OG1	THR- 316	2.88	158.64	H-Bond (Ligand Donor)	false
N3	O	SER- 319	2.77	150.28	H-Bond (Ligand Donor)	false
O2	N	SER- 319	2.94	160.48	H-Bond (Protein Donor)	false
O3B	O	GLU- 368	3.08	130.88	H-Bond (Ligand Donor)	false
N6A	O	ILE- 374	3.01	168.42	H-Bond (Ligand Donor)	false
N1A	N	ILE- 374	2.95	150.21	H-Bond (Protein Donor)	false
C7M	CB	ALA- 512	3.64	0	Hydrophobic	false
O3'	O	HOH- 2030	2.84	152.84	H-Bond (Protein Donor)	false