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Interfaces in PDB 4bjk crystal.
Space symmetry group: C 1 2 1. Resolution: 2.67 Å

CYP51 OF TRYPANOSOMA BRUCEI BOUND TO (S)-N-(3-(1H-INDOL-3- YL)-1-OXO-1-(PYRIDIN-4-YLAMINO)PROPAN-2-YL)-3,3'-DIFLUORO-( 1,1'-BIPHENYL)-4-CARBOXAMIDE

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`		D	`108`	`32`	`19810`	`◊`	A	x-1/2,y+1/2,z-1	`3_454`	`113`	`30`	`19992`	`1037.8`	`-13.8`	`0.172`	`4`	`3`	`0`	`0.231`
	`2`		B	`108`	`29`	`20147`	`◊`	C	-x+1/2,y-1/2,-z	`4_545`	`106`	`33`	`20548`	`985.6`	`-10.4`	`0.210`	`2`	`5`	`0`	`0.231`
	*Average:*													`1011.7`	`-12.1`	`0.191`	`3`	`4`	`0`	`0.231`
2	`3`		B	`110`	`32`	`20147`	`◊`	A	x,y,z	`1_555`	`113`	`31`	`19992`	`1001.9`	`8.9`	`0.992`	`13`	`19`	`0`	`0.000`
3	`4`		D	`92`	`29`	`19810`	`◊`	C	x,y,z	`1_555`	`101`	`28`	`20548`	`862.0`	`8.4`	`0.985`	`13`	`17`	`0`	`0.000`
4	`5`		[HEM]C:1450	`43`	`1`	`820`	`f`	C	x,y,z	`1_555`	`90`	`37`	`20548`	`613.9`	`-24.7`	`0.177`	`6`	`0`	`0`	`0.768`
	`6`		[HEM]D:1450	`43`	`1`	`820`	`f`	D	x,y,z	`1_555`	`88`	`39`	`19810`	`606.0`	`-24.3`	`0.272`	`7`	`0`	`0`	`0.768`
	`7`		[HEM]B:1450	`43`	`1`	`822`	`f`	B	x,y,z	`1_555`	`89`	`36`	`20147`	`605.5`	`-23.4`	`0.300`	`7`	`0`	`0`	`0.768`
	`8`		[HEM]A:1450	`43`	`1`	`809`	`f`	A	x,y,z	`1_555`	`88`	`38`	`19992`	`595.3`	`-23.3`	`0.302`	`6`	`0`	`0`	`0.768`
	*Average:*													`605.2`	`-23.9`	`0.263`	`7`	`0`	`0`	`0.768`
5	`9`		[18I]A:1460	`37`	`1`	`706`	`f`	A	x,y,z	`1_555`	`59`	`20`	`19992`	`461.6`	`1.1`	`0.159`	`2`	`0`	`0`	`0.000`
6	`10`		A	`49`	`16`	`19992`	`◊`	B	-x+1/2,y-1/2,-z	`4_545`	`49`	`15`	`20147`	`440.9`	`3.4`	`0.925`	`5`	`9`	`0`	`0.000`
7	`11`		C	`40`	`14`	`20548`	`◊`	B	x,y,z	`1_555`	`40`	`14`	`20147`	`374.2`	`0.1`	`0.767`	`0`	`1`	`0`	`0.000`
8	`12`		A	`42`	`13`	`19992`	`◊`	D	-x,y-1,-z	`2_545`	`51`	`16`	`19810`	`371.1`	`-1.6`	`0.685`	`3`	`4`	`0`	`0.000`
9	`13`		[18I]D:1460	`21`	`1`	`436`	`f`	D	x,y,z	`1_555`	`42`	`15`	`19810`	`299.4`	`0.1`	`0.112`	`0`	`0`	`0`	`0.000`
10	`14`		[18I]C:1460	`21`	`1`	`444`	`f`	C	x,y,z	`1_555`	`37`	`15`	`20548`	`288.2`	`0.7`	`0.103`	`0`	`0`	`0`	`0.000`
11	`15`		[18I]B:1460	`21`	`1`	`422`	`f`	B	x,y,z	`1_555`	`39`	`14`	`20147`	`269.8`	`1.2`	`0.162`	`0`	`0`	`0`	`0.000`
12	`16`		A	`23`	`12`	`19992`	`◊`	C	-x+1/2,y-1/2,-z	`4_545`	`28`	`11`	`20548`	`194.9`	`-1.9`	`0.508`	`0`	`0`	`0`	`0.000`
	`17`		D	`13`	`4`	`19810`	`◊`	B	x-1/2,y+1/2,z-1	`3_454`	`17`	`9`	`20147`	`153.2`	`-1.1`	`0.525`	`1`	`2`	`0`	`0.000`
	*Average:*													`174.0`	`-1.5`	`0.516`	`1`	`1`	`0`	`0.000`
13	`18`		C	`11`	`6`	`20548`	`◊`	A	x-1/2,y+1/2,z-1	`3_454`	`10`	`3`	`19992`	`109.3`	`-1.4`	`0.316`	`1`	`0`	`0`	`0.000`
14	`19`		[18I]A:1460	`10`	`1`	`706`	`cf`	[HEM]A:1450	x,y,z	`1_555`	`28`	`1`	`809`	`107.8`	`-0.1`	`0.703`	`0`	`0`	`0`	`0.002`
15	`20`		[18I]C:1460	`11`	`1`	`444`	`cf`	[HEM]C:1450	x,y,z	`1_555`	`27`	`1`	`820`	`107.5`	`-0.0`	`0.488`	`0`	`0`	`0`	`0.000`
16	`21`		[18I]D:1460	`7`	`1`	`436`	`f`	[HEM]D:1450	x,y,z	`1_555`	`27`	`1`	`820`	`94.9`	`-0.3`	`0.599`	`0`	`0`	`0`	`0.005`
17	`22`		[18I]B:1460	`9`	`1`	`422`	`f`	[HEM]B:1450	x,y,z	`1_555`	`27`	`1`	`822`	`93.4`	`-0.1`	`0.563`	`0`	`0`	`0`	`0.000`
18	`23`		B	`9`	`4`	`20147`	`x`	B	-x+1/2,y-1/2,-z	`4_545`	`16`	`4`	`20147`	`84.1`	`-1.1`	`0.472`	`0`	`0`	`0`	`0.000`
19	`24`		D	`10`	`3`	`19810`	`x`	D	-x-1/2,y-1/2,-z-1	`4_444`	`12`	`5`	`19810`	`83.1`	`-1.4`	`0.383`	`0`	`0`	`0`	`0.000`

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

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