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Interfaces in PDB 3nzu crystal.
Space symmetry group: C 1 2 1. Resolution: 2.60 Å

STRUCTURE-BASED OPTIMIZATION OF PYRAZOLO -PYRIMIDINE AND -PYRIDINE INHIBITORS OF PI3-KINASE

Interfaces

##		Structure 1				×	Structure 2						interface area, Å²	ΔⁱG kcal/mol	ΔⁱG P-value	N_HB	N_SB	N_DS	CSS
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`		A	`47`	`12`	`35801`	`◊`	A	-x+1,y,-z+1	`2_656`	`48`	`12`	`35801`	`441.2`	`-5.3`	`0.173`	`4`	`0`	`0`	`0.000`
`2`		[NZU]A:1	`27`	`1`	`586`	`f`	A	x,y,z	`1_555`	`56`	`22`	`35801`	`398.4`	`1.4`	`0.152`	`4`	`0`	`0`	`0.100`
`3`		A	`45`	`14`	`35801`	`x`	A	x,y-1,z	`1_545`	`33`	`12`	`35801`	`391.6`	`-7.5`	`0.039`	`2`	`1`	`0`	`0.000`
`4`		A	`30`	`11`	`35801`	`◊`	A	-x+1,y,-z	`2_655`	`30`	`11`	`35801`	`292.1`	`-2.1`	`0.383`	`2`	`2`	`0`	`0.000`
`5`		A	`26`	`9`	`35801`	`x`	A	-x+1/2,y-1/2,-z	`4_545`	`21`	`8`	`35801`	`215.5`	`-1.2`	`0.349`	`1`	`0`	`0`	`0.000`
`6`		A	`28`	`15`	`35801`	`x`	A	-x+1/2,y-1/2,-z+1	`4_546`	`29`	`11`	`35801`	`192.4`	`0.8`	`0.699`	`3`	`1`	`0`	`0.000`
`7`		A	`17`	`8`	`35801`	`x`	A	x-1/2,y+1/2,z	`3_455`	`15`	`6`	`35801`	`116.0`	`-0.0`	`0.608`	`0`	`0`	`0`	`0.000`

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

Protein Data Bank
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