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Session Map (id=754-51-1JK)

Interfaces in PDB 6rt2 crystal.
Space symmetry group: P 1 21 1. Resolution: 1.30 Å

CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI PEX14 N-TERMINAL DOMAIN IN COMPLEX WITH SMALL MOLECULES DESIGNED TO INVESTIGATE THE WATER ENVELOPE

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`		[CV5]B:101	`36`	`1`	`786`	`f`	B	x,y,z	`1_555`	`55`	`15`	`4377`	`399.3`	`2.1`	`0.446`	`0`	`0`	`0`	`0.000`
	`2`		[CV5]C:101	`35`	`1`	`783`	`f`	C	x,y,z	`1_555`	`56`	`15`	`4541`	`394.4`	`0.9`	`0.344`	`0`	`0`	`0`	`0.000`
	`3`		[CV5]D:101	`34`	`1`	`784`	`f`	D	x,y,z	`1_555`	`51`	`15`	`4033`	`388.5`	`1.5`	`0.357`	`0`	`0`	`0`	`0.000`
	`4`		[CV5]A:101	`35`	`1`	`784`	`f`	A	x,y,z	`1_555`	`53`	`15`	`4093`	`382.5`	`1.3`	`0.327`	`0`	`0`	`0`	`0.000`
	*Average:*													`391.2`	`1.4`	`0.369`	`0`	`0`	`0`	`0.000`
2	`5`		B	`41`	`12`	`4377`	`◊`	C	x-1,y,z	`1_455`	`33`	`11`	`4541`	`322.7`	`-0.6`	`0.534`	`4`	`4`	`0`	`0.000`
3	`6`		D	`32`	`8`	`4033`	`◊`	A	x,y,z	`1_555`	`32`	`11`	`4093`	`264.0`	`-1.0`	`0.423`	`2`	`0`	`0`	`0.000`
	`7`		C	`32`	`8`	`4541`	`◊`	B	x,y,z	`1_555`	`29`	`9`	`4377`	`252.4`	`-2.5`	`0.326`	`2`	`0`	`0`	`0.000`
	*Average:*													`258.2`	`-1.7`	`0.375`	`2`	`0`	`0`	`0.000`
4	`8`		B	`31`	`11`	`4377`	`◊`	A	x,y,z	`1_555`	`28`	`10`	`4093`	`259.2`	`2.2`	`0.754`	`3`	`2`	`0`	`0.000`
5	`9`		A	`22`	`8`	`4093`	`◊`	D	x,y,z-1	`1_554`	`22`	`7`	`4033`	`224.3`	`0.1`	`0.566`	`3`	`4`	`0`	`0.000`
6	`10`		A	`18`	`7`	`4093`	`◊`	D	x-1,y,z-1	`1_454`	`20`	`6`	`4033`	`194.2`	`-1.3`	`0.387`	`3`	`0`	`0`	`0.005`
	`11`		B	`19`	`7`	`4377`	`◊`	C	x-1,y,z-1	`1_454`	`20`	`6`	`4541`	`187.9`	`-1.2`	`0.410`	`2`	`0`	`0`	`0.005`
	*Average:*													`191.1`	`-1.2`	`0.398`	`3`	`0`	`0`	`0.005`
7	`12`		D	`25`	`8`	`4033`	`◊`	C	-x+3,y-1/2,-z+2	`2_847`	`23`	`7`	`4541`	`182.1`	`0.2`	`0.600`	`1`	`2`	`0`	`0.010`
8	`13`		[CV5]A:101	`15`	`1`	`784`	`◊`	D	x,y,z	`1_555`	`19`	`5`	`4033`	`122.0`	`1.7`	`0.413`	`0`	`0`	`0`	`0.000`
9	`14`		[CV5]B:101	`15`	`1`	`786`	`◊`	C	x,y,z	`1_555`	`18`	`5`	`4541`	`118.3`	`1.7`	`0.402`	`0`	`0`	`0`	`0.000`
	`15`		[CV5]C:101	`15`	`1`	`783`	`◊`	B	x,y,z	`1_555`	`17`	`6`	`4377`	`109.4`	`1.9`	`0.472`	`0`	`0`	`0`	`0.000`
	`16`		[CV5]D:101	`13`	`1`	`784`	`◊`	A	x,y,z	`1_555`	`15`	`5`	`4093`	`106.4`	`1.3`	`0.365`	`0`	`0`	`0`	`0.000`
	*Average:*													`111.3`	`1.6`	`0.413`	`0`	`0`	`0`	`0.000`
10	`17`		[BME]D:104	`4`	`1`	`209`	`f`	D	x,y,z	`1_555`	`18`	`6`	`4033`	`106.3`	`-2.1`	`0.277`	`2`	`0`	`0`	`0.062`
11	`18`		[BME]A:103	`4`	`1`	`207`	`f`	A	x,y,z	`1_555`	`21`	`7`	`4093`	`98.7`	`-2.3`	`0.263`	`2`	`0`	`0`	`0.054`
12	`19`		[BME]C:102	`4`	`1`	`208`	`◊`	C	x,y,z	`1_555`	`16`	`6`	`4541`	`97.8`	`-2.2`	`0.256`	`2`	`0`	`0`	`0.006`
	`20`		[BME]B:105	`4`	`1`	`205`	`◊`	B	x,y,z	`1_555`	`20`	`6`	`4377`	`93.0`	`-2.2`	`0.276`	`1`	`0`	`0`	`0.006`
	*Average:*													`95.4`	`-2.2`	`0.266`	`2`	`0`	`0`	`0.006`
13	`21`		[SO4]D:102	`5`	`1`	`182`	`f`	C	-x+3,y-1/2,-z+2	`2_847`	`9`	`4`	`4541`	`81.7`	`-11.2`	`0.806`	`4`	`0`	`0`	`0.269`
14	`22`		[SO4]B:104	`5`	`1`	`187`	`f`	B	x,y,z	`1_555`	`9`	`4`	`4377`	`80.8`	`-11.3`	`0.786`	`3`	`0`	`0`	`0.212`
15	`23`		[SO4]D:103	`5`	`1`	`185`	`f`	D	x,y,z	`1_555`	`11`	`4`	`4033`	`80.6`	`-11.0`	`0.805`	`5`	`0`	`0`	`0.274`
16	`24`		[SO4]B:102	`5`	`1`	`183`	`f`	B	x,y,z	`1_555`	`6`	`4`	`4377`	`70.5`	`-8.7`	`0.838`	`1`	`0`	`0`	`0.153`
17	`25`		[SO4]A:102	`5`	`1`	`186`	`f`	A	x,y,z	`1_555`	`7`	`5`	`4093`	`70.3`	`-8.0`	`0.797`	`1`	`0`	`0`	`0.143`
18	`26`		[SO4]D:103	`5`	`1`	`185`	`◊`	C	-x+3,y-1/2,-z+2	`2_847`	`10`	`5`	`4541`	`68.0`	`-9.3`	`0.687`	`4`	`0`	`0`	`0.230`
19	`27`		[SO4]B:103	`4`	`1`	`186`	`f`	B	x,y,z	`1_555`	`9`	`6`	`4377`	`64.2`	`-8.4`	`0.795`	`4`	`0`	`0`	`0.171`
20	`28`		D	`8`	`4`	`4033`	`◊`	C	x,y,z	`1_555`	`7`	`2`	`4541`	`64.1`	`0.4`	`0.593`	`1`	`0`	`0`	`0.000`
21	`29`		[SO4]D:102	`5`	`1`	`182`	`◊`	D	x,y,z	`1_555`	`8`	`4`	`4033`	`63.8`	`-9.0`	`0.655`	`3`	`0`	`0`	`0.213`
22	`30`		[CV5]C:101	`9`	`1`	`783`	`◊`	[CV5]B:101	x,y,z	`1_555`	`9`	`1`	`786`	`62.8`	`4.0`	`0.739`	`0`	`0`	`0`	`0.000`
	`31`		[CV5]D:101	`9`	`1`	`784`	`◊`	[CV5]A:101	x,y,z	`1_555`	`9`	`1`	`784`	`60.4`	`3.9`	`0.724`	`0`	`0`	`0`	`0.000`
	*Average:*													`61.6`	`3.9`	`0.731`	`0`	`0`	`0`	`0.000`
23	`32`		[SO4]B:102	`5`	`1`	`183`	`◊`	A	x,y,z	`1_555`	`8`	`4`	`4093`	`55.8`	`-7.8`	`0.580`	`1`	`0`	`0`	`0.138`
24	`33`		[SO4]A:102	`4`	`1`	`186`	`◊`	B	x,y,z	`1_555`	`8`	`4`	`4377`	`54.5`	`-7.6`	`0.593`	`1`	`0`	`0`	`0.135`
25	`34`		A	`7`	`2`	`4093`	`◊`	[BME]D:104	x-1,y,z-1	`1_454`	`4`	`1`	`209`	`50.0`	`0.9`	`0.557`	`0`	`0`	`0`	`0.000`
26	`35`		[BME]B:105	`4`	`1`	`205`	`f`	C	x-1,y,z-1	`1_454`	`8`	`3`	`4541`	`49.3`	`0.9`	`0.593`	`1`	`0`	`0`	`0.000`
27	`36`		B	`6`	`2`	`4377`	`f`	[BME]C:102	x-1,y,z-1	`1_454`	`4`	`1`	`208`	`44.6`	`0.8`	`0.564`	`0`	`0`	`0`	`0.000`
28	`37`		[SO4]B:104	`4`	`1`	`187`	`f`	[BME]C:102	x-1,y,z-1	`1_454`	`3`	`1`	`208`	`36.7`	`-3.9`	`0.760`	`1`	`0`	`0`	`0.073`
29	`38`		[BME]A:103	`3`	`1`	`207`	`◊`	D	x-1,y,z-1	`1_454`	`6`	`2`	`4033`	`36.5`	`1.1`	`0.608`	`0`	`0`	`0`	`0.000`
30	`39`		B	`1`	`1`	`4377`	`◊`	C	x,y,z-1	`1_554`	`2`	`1`	`4541`	`9.8`	`0.4`	`0.824`	`0`	`0`	`0`	`0.000`
31	`40`		A	`1`	`1`	`4093`	`◊`	C	x-1,y,z-1	`1_454`	`2`	`1`	`4541`	`9.0`	`0.0`	`0.594`	`0`	`0`	`0`	`0.000`
32	`41`		[SO4]B:104	`1`	`1`	`187`	`◊`	C	x-1,y,z-1	`1_454`	`2`	`1`	`4541`	`2.5`	`-0.3`	`0.746`	`0`	`0`	`0`	`0.000`
33	`42`		A	`1`	`1`	`4093`	`◊`	C	-x+3,y-1/2,-z+2	`2_847`	`1`	`1`	`4541`	`0.5`	`0.0`	`0.678`	`0`	`0`	`0`	`0.000`

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