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Interfaces in PDB 4jhz crystal.
Space symmetry group: C 1 2 1. Resolution: 2.83 Å

STRUCTURE OF E. COLI BETA-GLUCURONIDASE BOUND WITH A NOVEL, POTENT INHIBITOR 2-[4-(1,3-BENZODIOXOL-5-YLMETHYL)PIPERAZIN-1-YL]-N-[(1S,2S, 5S)-2,5-DIMETHOXYCYCLOHEXYL]ACETAMIDE

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`		B	`165`	`47`	`23265`	`◊`	A	x,y,z	`1_555`	`163`	`49`	`23493`	`1544.3`	`-16.7`	`0.155`	`7`	`6`	`0`	`0.588`
2	`2`		B	`130`	`35`	`23265`	`◊`	A	-x+2,y,-z+3	`2_758`	`125`	`35`	`23493`	`1193.0`	`-13.5`	`0.166`	`6`	`3`	`0`	`0.497`
3	`3`		B	`70`	`21`	`23265`	`◊`	B	-x+2,y,-z+3	`2_758`	`70`	`21`	`23265`	`615.1`	`-11.4`	`0.054`	`4`	`4`	`0`	`0.208`
	`4`		A	`71`	`21`	`23493`	`◊`	A	-x+2,y,-z+3	`2_758`	`69`	`20`	`23493`	`609.0`	`-12.3`	`0.031`	`4`	`4`	`0`	`0.208`
	*Average:*													`612.1`	`-11.8`	`0.042`	`4`	`4`	`0`	`0.208`
4	`5`		[1KV]B:701	`29`	`1`	`636`	`f`	B	x,y,z	`1_555`	`53`	`17`	`23265`	`405.6`	`-7.3`	`0.472`	`0`	`0`	`0`	`0.435`
	`6`		[1KV]A:701	`29`	`1`	`629`	`f`	A	x,y,z	`1_555`	`53`	`16`	`23493`	`404.7`	`-7.2`	`0.434`	`0`	`0`	`0`	`0.435`
	*Average:*													`405.2`	`-7.3`	`0.453`	`0`	`0`	`0`	`0.435`
5	`7`		A	`42`	`13`	`23493`	`x`	A	-x+5/2,y-1/2,-z+3	`4_748`	`41`	`13`	`23493`	`358.5`	`-2.1`	`0.501`	`3`	`0`	`0`	`0.000`
6	`8`		A	`35`	`12`	`23493`	`◊`	A	-x+2,y,-z+2	`2_757`	`34`	`12`	`23493`	`254.7`	`-2.8`	`0.395`	`2`	`0`	`0`	`0.000`
7	`9`		B	`4`	`1`	`23265`	`x`	B	-x+3/2,y-1/2,-z+2	`4_647`	`7`	`3`	`23265`	`57.8`	`0.4`	`0.789`	`0`	`0`	`0`	`0.000`
8	`10`		B	`7`	`4`	`23265`	`◊`	A	-x+2,y,-z+2	`2_757`	`3`	`1`	`23493`	`44.0`	`0.5`	`0.731`	`0`	`0`	`0`	`0.000`
9	`11`		[1KV]B:701	`4`	`1`	`636`	`◊`	A	-x+2,y,-z+3	`2_758`	`1`	`1`	`23493`	`36.4`	`-1.2`	`0.129`	`0`	`0`	`0`	`0.067`
	`12`		[1KV]A:701	`4`	`1`	`629`	`◊`	B	-x+2,y,-z+3	`2_758`	`1`	`1`	`23265`	`34.1`	`-1.1`	`0.149`	`0`	`0`	`0`	`0.067`
	*Average:*													`35.2`	`-1.1`	`0.139`	`0`	`0`	`0`	`0.067`
10	`13`		B	`2`	`1`	`23265`	`◊`	A	x-1/2,y-1/2,z	`3_445`	`1`	`1`	`23493`	`2.2`	`-0.1`	`0.478`	`0`	`0`	`0`	`0.000`

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

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