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Interfaces in PDB 4q78 crystal.
Space symmetry group: P 1 21 1. Resolution: 1.00 Å

STRUCTURE-ASSISTED DESIGN OF CARBORANE-BASED INHIBITORS OF CARBONIC ANHYDRASE

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	`54`	`16`	`11734`	`x`	A	x-1,y,z	`1_455`	`40`	`10`	`11734`	`428.3`	`-2.1`	`0.426`	`4`	`4`	`0`	`0.000`
`2`		A	`40`	`13`	`11734`	`x`	A	-x+1,y-1/2,-z+1	`2_646`	`40`	`16`	`11734`	`379.9`	`1.8`	`0.777`	`4`	`0`	`0`	`0.000`
`3`		A	`38`	`11`	`11734`	`x`	A	-x,y-1/2,-z	`2_545`	`32`	`12`	`11734`	`342.1`	`0.7`	`0.619`	`1`	`1`	`0`	`0.000`
`4`		A	`34`	`10`	`11734`	`x`	A	x,y-1,z	`1_545`	`32`	`11`	`11734`	`281.7`	`0.1`	`0.637`	`3`	`0`	`0`	`0.000`
`5`		A	`27`	`10`	`11734`	`x`	A	-x+1,y-1/2,-z	`2_645`	`38`	`16`	`11734`	`265.3`	`-1.6`	`0.328`	`2`	`0`	`0`	`0.000`
`6`		[25X]A:302	`17`	`1`	`395`	`f`	A	x,y,z	`1_555`	`38`	`17`	`11734`	`260.0`	`-3.1`	`0.398`	`3`	`0`	`0`	`0.008`
`7`		[MBO]A:303	`8`	`1`	`308`	`f`	A	x,y,z	`1_555`	`19`	`7`	`11734`	`114.0`	`-5.1`	`0.397`	`0`	`0`	`0`	`0.009`
`8`		A	`8`	`2`	`11734`	`◊`	[MBO]A:303	-x+1,y-1/2,-z+1	`2_646`	`8`	`1`	`308`	`54.0`	`-0.7`	`0.489`	`0`	`0`	`0`	`0.000`
`9`		[MBO]A:304	`1`	`1`	`137`	`f`	A	x,y,z	`1_555`	`17`	`8`	`11734`	`51.7`	`-3.2`	`0.000`	`0`	`0`	`0`	`0.006`
`10`		[MBO]A:304	`1`	`1`	`137`	`f`	[MBO]A:303	x,y,z	`1_555`	`4`	`1`	`308`	`49.7`	`-3.7`	`0.000`	`0`	`0`	`0`	`0.007`
`11`		[ZN]A:301	`1`	`1`	`98`	`f`	A	x,y,z	`1_555`	`6`	`5`	`11734`	`35.7`	`-25.9`	`0.000`	`0`	`0`	`0`	`0.047`
`12`		[25X]A:302	`3`	`1`	`395`	`cf`	[ZN]A:301	x,y,z	`1_555`	`1`	`1`	`98`	`31.3`	`-12.7`	`0.000`	`0`	`0`	`0`	`0.023`

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

Protein Data Bank
in Europe