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Interfaces in PDB 5vp1 crystal.
Space symmetry group: C 1 2 1. Resolution: 1.86 Å

DISCOVERY OF CLINICAL CANDIDATE N-{(1S)-1-[3-FLUORO-4- (TRIFLUOROMETHOXY)PHENYL]-2-METHOXYETHYL}-7-METHOXY-2-OXO-2,3- DIHYDROPYRIDO[2,3-B]PYRAZINE-4(1H)-CARBOXAMIDE (TAK-915), A HIGHLY POTENT, SELECTIVE, AND BRAIN-PENETRATING PHOSPHODIESTERASE 2A INHIBITOR FOR THE TREATMENT OF COGNITIVE DISORDERS

Interfaces

##			Structure 1				×	Structure 2						interface area, Å²	ΔⁱG kcal/mol	ΔⁱG P-value	N_HB	N_SB	N_DS	CSS
Id	NN	«»	Range	ⁱN_at	ⁱN_res	Surface Å²	×	Range	Symmetry op-n	Sym.ID	ⁱN_at	ⁱN_res	Surface Å²	interface area, Å²	ΔⁱG kcal/mol	ΔⁱG P-value	N_HB	N_SB	N_DS	CSS
1	`1`		C	`139`	`31`	`15051`	`◊`	A	x-1/2,y-1/2,z-1	`3_444`	`135`	`31`	`16214`	`1330.6`	`-16.2`	`0.051`	`10`	`0`	`0`	`0.155`
2	`2`		B	`133`	`29`	`16039`	`◊`	B	-x,y,-z	`2_555`	`132`	`29`	`16039`	`1290.1`	`-16.5`	`0.041`	`10`	`0`	`0`	`0.164`
3	`3`		B	`97`	`28`	`16039`	`◊`	A	x,y,z	`1_555`	`85`	`26`	`16214`	`889.5`	`-4.8`	`0.382`	`8`	`3`	`0`	`0.000`
4	`4`		B	`75`	`23`	`16039`	`◊`	A	-x+1/2,y-1/2,-z+1	`4_546`	`78`	`25`	`16214`	`685.8`	`-4.1`	`0.277`	`3`	`3`	`0`	`0.000`
5	`5`		C	`56`	`19`	`15051`	`◊`	A	-x,y,-z+1	`2_556`	`59`	`16`	`16214`	`504.7`	`-4.3`	`0.243`	`2`	`0`	`0`	`0.000`
6	`6`		A	`59`	`15`	`16214`	`◊`	A	-x,y,-z+1	`2_556`	`59`	`15`	`16214`	`502.4`	`1.1`	`0.735`	`10`	`2`	`0`	`0.000`
	`7`		C	`58`	`16`	`15051`	`◊`	B	-x+1/2,y-1/2,-z+1	`4_546`	`63`	`16`	`16039`	`466.0`	`-0.9`	`0.572`	`8`	`0`	`0`	`0.000`
	*Average:*													`484.2`	`0.1`	`0.654`	`9`	`1`	`0`	`0.000`
7	`8`		[9GA]A:1004	`33`	`1`	`684`	`f`	A	x,y,z	`1_555`	`65`	`24`	`16214`	`481.7`	`-3.8`	`0.210`	`1`	`0`	`0`	`0.064`
	`9`		[9GA]B:1003	`33`	`1`	`681`	`f`	B	x,y,z	`1_555`	`64`	`24`	`16039`	`475.9`	`-3.7`	`0.212`	`1`	`0`	`0`	`0.064`
	`10`		[9GA]C:1003	`33`	`1`	`683`	`f`	C	x,y,z	`1_555`	`62`	`23`	`15051`	`472.4`	`-3.4`	`0.213`	`1`	`0`	`0`	`0.064`
	*Average:*													`476.6`	`-3.6`	`0.212`	`1`	`0`	`0`	`0.064`
8	`11`		C	`41`	`13`	`15051`	`◊`	A	-x,y-1,-z+1	`2_546`	`37`	`10`	`16214`	`338.0`	`-2.0`	`0.390`	`4`	`1`	`0`	`0.000`
9	`12`		C	`40`	`10`	`15051`	`◊`	B	x,y,z	`1_555`	`31`	`9`	`16039`	`264.0`	`-0.4`	`0.581`	`3`	`0`	`0`	`0.000`
10	`13`		B	`20`	`7`	`16039`	`◊`	A	-x,y,-z+1	`2_556`	`22`	`9`	`16214`	`164.8`	`0.8`	`0.691`	`2`	`2`	`0`	`0.000`
11	`14`		C	`16`	`5`	`15051`	`◊`	B	x-1/2,y-1/2,z	`3_445`	`19`	`8`	`16039`	`164.4`	`1.7`	`0.756`	`3`	`3`	`0`	`0.000`
12	`15`		C	`15`	`7`	`15051`	`◊`	A	-x+1/2,y-1/2,-z+1	`4_546`	`14`	`5`	`16214`	`110.8`	`0.4`	`0.658`	`1`	`0`	`0`	`0.000`
13	`16`		C	`14`	`7`	`15051`	`◊`	B	x,y-1,z	`1_545`	`7`	`3`	`16039`	`89.1`	`-0.0`	`0.601`	`0`	`0`	`0`	`0.000`
14	`17`		C	`5`	`2`	`15051`	`◊`	A	x,y,z	`1_555`	`6`	`1`	`16214`	`66.1`	`0.1`	`0.626`	`0`	`0`	`0`	`0.000`
15	`18`		B	`6`	`1`	`16039`	`x`	B	-x+1/2,y-1/2,-z+1	`4_546`	`9`	`2`	`16039`	`59.2`	`0.2`	`0.480`	`0`	`0`	`0`	`0.000`
16	`19`		[MG]B:1002	`1`	`1`	`98`	`f`	B	x,y,z	`1_555`	`15`	`8`	`16039`	`55.9`	`-7.9`	`0.000`	`0`	`0`	`0`	`0.123`
	`20`		[MG]A:1002	`1`	`1`	`98`	`f`	A	x,y,z	`1_555`	`14`	`8`	`16214`	`55.1`	`-8.0`	`0.000`	`0`	`0`	`0`	`0.123`
	`21`		[MG]C:1002	`1`	`1`	`98`	`f`	C	x,y,z	`1_555`	`13`	`7`	`15051`	`54.7`	`-7.8`	`0.000`	`0`	`0`	`0`	`0.123`
	*Average:*													`55.3`	`-7.9`	`0.000`	`0`	`0`	`0`	`0.123`
17	`22`		A	`10`	`3`	`16214`	`◊`	B	-x+1/2,y-1/2,-z+1	`4_546`	`8`	`3`	`16039`	`53.8`	`0.3`	`0.635`	`0`	`0`	`0`	`0.000`
18	`23`		[ZN]B:1001	`1`	`1`	`98`	`f`	B	x,y,z	`1_555`	`7`	`4`	`16039`	`44.1`	`-32.6`	`0.000`	`0`	`0`	`0`	`0.510`
	`24`		[ZN]C:1001	`1`	`1`	`98`	`f`	C	x,y,z	`1_555`	`7`	`4`	`15051`	`43.8`	`-32.4`	`0.000`	`0`	`0`	`0`	`0.510`
	`25`		[ZN]A:1001	`1`	`1`	`98`	`f`	A	x,y,z	`1_555`	`7`	`4`	`16214`	`43.8`	`-33.1`	`0.000`	`0`	`0`	`0`	`0.510`
	*Average:*													`43.9`	`-32.7`	`0.000`	`0`	`0`	`0`	`0.510`
19	`26`		[MG]A:1003	`1`	`1`	`98`	`f`	A	x,y,z	`1_555`	`4`	`2`	`16214`	`39.9`	`-4.8`	`0.000`	`0`	`0`	`0`	`0.036`
20	`27`		C	`7`	`5`	`15051`	`◊`	[MG]A:1003	-x,y-1,-z+1	`2_546`	`1`	`1`	`98`	`36.8`	`-4.4`	`0.000`	`0`	`0`	`0`	`0.000`
21	`28`		B	`4`	`2`	`16039`	`◊`	A	x,y,z-1	`1_554`	`2`	`2`	`16214`	`35.1`	`2.0`	`0.938`	`0`	`0`	`0`	`0.000`
22	`29`		[9GA]C:1003	`2`	`1`	`683`	`◊`	A	-x,y,-z+1	`2_556`	`4`	`2`	`16214`	`34.3`	`1.3`	`0.782`	`0`	`0`	`0`	`0.000`
23	`30`		C	`8`	`5`	`15051`	`◊`	C	-x,y,-z+1	`2_556`	`8`	`5`	`15051`	`23.3`	`0.5`	`0.706`	`0`	`0`	`0`	`0.000`
24	`31`		[MG]C:1002	`1`	`1`	`98`	`f`	[ZN]C:1001	x,y,z	`1_555`	`1`	`1`	`98`	`11.8`	`-5.9`	`0.000`	`0`	`0`	`0`	`0.044`
25	`32`		[9GA]C:1003	`3`	`1`	`683`	`f`	[MG]C:1002	x,y,z	`1_555`	`1`	`1`	`98`	`11.8`	`-1.4`	`0.000`	`0`	`0`	`0`	`0.020`
	`33`		[9GA]B:1003	`3`	`1`	`681`	`f`	[MG]B:1002	x,y,z	`1_555`	`1`	`1`	`98`	`11.3`	`-1.3`	`0.000`	`0`	`0`	`0`	`0.020`
	`34`		[9GA]A:1004	`3`	`1`	`684`	`f`	[MG]A:1002	x,y,z	`1_555`	`1`	`1`	`98`	`10.4`	`-1.2`	`0.000`	`0`	`0`	`0`	`0.020`
	*Average:*													`11.2`	`-1.3`	`0.000`	`0`	`0`	`0`	`0.020`
26	`35`		[MG]A:1002	`1`	`1`	`98`	`f`	[ZN]A:1001	x,y,z	`1_555`	`1`	`1`	`98`	`11.5`	`-5.7`	`0.000`	`0`	`0`	`0`	`0.043`
27	`36`		[MG]B:1002	`1`	`1`	`98`	`f`	[ZN]B:1001	x,y,z	`1_555`	`1`	`1`	`98`	`11.2`	`-5.6`	`0.000`	`0`	`0`	`0`	`0.087`
28	`37`		[9GA]A:1004	`1`	`1`	`684`	`f`	[ZN]A:1001	x,y,z	`1_555`	`1`	`1`	`98`	`5.4`	`-2.2`	`0.000`	`0`	`0`	`0`	`0.031`
	`38`		[9GA]B:1003	`2`	`1`	`681`	`f`	[ZN]B:1001	x,y,z	`1_555`	`1`	`1`	`98`	`5.2`	`-2.0`	`0.000`	`0`	`0`	`0`	`0.031`
	`39`		[9GA]C:1003	`1`	`1`	`683`	`f`	[ZN]C:1001	x,y,z	`1_555`	`1`	`1`	`98`	`5.1`	`-2.0`	`0.000`	`0`	`0`	`0`	`0.031`
	*Average:*													`5.2`	`-2.1`	`0.000`	`0`	`0`	`0`	`0.031`

PDBe PISA v1.52 [20/10/2014]

Protein Data Bank
in Europe

Bringing Structure to Biology

PDBePISA

Protein Data Bank in Europe

Bringing Structure to Biology

PDBePISA

Protein Data Bank
in Europe