1R0B

aspartate transcarbamylase (atcase) of escherichia coli: a new crystalline r state bound to pala, or to product analogues phosphate and citrate

• Total interactions analyzed: 66
• Total true interactions: 24
• Strongest Interaction:
  • Chains: D-J
  • Int. Res.: 74
  • Norm. En. per Res.: -3.993
• Hub Node: A(5)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
A-B	-24.0983	-56.0924	-262.981	-343.1717	109	12	7	11874	10	30	44
A-C	-50.5625	-71.9602	-255.783	-378.3057	111	20	7	11580	4	30	43
A-G	-26.5999	-33.1416	-180.201	-239.9426	77	14	4	8046	4	36	30
A-H	0.0	0.0	-1.0935	-1.0935	4	0	0	96	0	1	2
A-E	0.0	0.0	-34.9129	-34.9129	21	4	5	2039	0	4	2
B-C	-56.1991	-29.3809	-257.898	-343.478	109	26	7	12343	9	32	45
B-H	-50.261	-60.0544	-192.095	-302.4104	80	27	5	8381	6	36	30
B-I	0.0	0.0	-1.8188	-1.8188	4	0	0	128	0	1	3
B-F	0.0	0.0	-21.5281	-21.5281	20	0	3	1341	0	4	3
C-G	0.0	0.0	-1.3415	-1.3415	5	0	0	116	0	1	3
C-I	-26.2082	-46.0058	-182.857	-255.0709	79	14	4	7896	3	38	32
C-D	0.0	0.0	-39.3553	-39.3553	19	1	2	1708	0	4	5
G-J	-59.6098	17.4694	-221.646	-263.7864	90	35	4	10292	0	24	20
H-K	-82.1073	-23.9232	-236.328	-342.3584	87	38	3	10853	3	19	20
I-L	-28.271	-26.9347	-206.969	-262.1746	78	40	8	9275	1	18	18
D-E	-48.5276	-75.7668	-295.93	-420.2244	111	27	7	12938	10	31	43
D-F	-36.6522	-68.1967	-253.048	-357.8969	113	28	7	12301	9	31	43
D-J	-41.0134	-54.1555	-200.311	-295.4799	74	19	4	8320	6	38	30
D-L	0.0	0.0	-1.7401	-1.7401	5	0	0	127	0	1	2
E-F	-41.014	-72.3489	-287.293	-400.656	111	10	7	12216	9	31	43
E-J	0.0	0.0	-3.04	-3.04	7	0	0	172	0	1	3
E-K	-41.0483	-34.4285	-207.543	-283.0198	81	18	5	8301	6	37	30
F-K	0.0	0.0	-2.8233	-2.8233	6	0	0	151	0	1	3
F-L	-31.3937	-16.7762	-140.739	-188.9089	80	20	4	7855	3	36	26

Interface residues

• A-B: ALA101B, ALA289A, ALA45B, ALA51A, ALA68A, ALA68B, ALA77A, ALA77B, ALA89B, ARG105A, ARG167A, ARG229A, ARG234A, ARG269A, ARG296A, ARG54A, ARG56A, ARG65A, ASN291A, ASN78A, ASN78B, ASP100B, ASP271A, ASP278A, ASP75A, ASP75B, ASP90B, CYS47B, GLN231A, GLN287A, GLN288A, GLU233A, GLU37A, GLU50A, GLU60A, GLU86B, GLY128A, GLY290A, GLY292A, GLY67A, GLY72B, GLY82B, GLY85B, HIS134A, HIS265A, HIS41B, HIS64A, HIS64B, ILE102B, ILE273A, ILE293A, ILE44B, ILE92B, ILE95B, LEU140A, LEU267A, LEU57A, LEU66A, LEU81B, LYS232A, LYS40A, LYS40B, LYS42B, LYS83B, LYS84B, MET63A, PHE118B, PHE286A, PHE294A, PHE48A, PHE49A, PHE49B, PHE59A, PHE73A, PHE73B, PRO266A, PRO268A, PRO36A, SER46B, SER52A, SER58A, SER62A, SER69A, SER69B, SER74A, SER74B, SER76A, SER76B, SER80B, SER93B, SER96B, THR168A, THR275A, THR53A, THR55A, THR61A, THR79B, THR87B, THR91B, THR97B, TYR285A, TYR98B, VAL270A, VAL43B, VAL70A, VAL70B, VAL71B, VAL94B, VAL99B
• A-C: ALA289C, ALA45A, ALA51C, ALA68A, ALA68C, ALA77A, ALA77C, ALA89A, ARG105C, ARG167C, ARG229C, ARG234C, ARG269C, ARG296C, ARG54C, ARG56C, ARG65C, ASN291C, ASN78A, ASN78C, ASP100A, ASP271C, ASP278C, ASP75A, ASP75C, ASP90A, CYS47A, GLN231C, GLN287C, GLN288C, GLN35C, GLU233C, GLU37C, GLU50C, GLU60C, GLU86A, GLY128C, GLY290C, GLY292C, GLY67C, GLY72A, GLY82A, GLY85A, HIS134C, HIS265C, HIS41A, HIS64A, HIS64C, ILE102A, ILE273C, ILE293C, ILE44A, ILE92A, ILE95A, LEU140C, LEU267C, LEU57C, LEU66C, LEU81A, LEU88A, LYS232C, LYS40A, LYS40C, LYS42A, LYS83A, LYS84A, MET63C, PHE118A, PHE286C, PHE294C, PHE48C, PHE49A, PHE59C, PHE73A, PHE73C, PRO266C, PRO268C, PRO34C, PRO36C, SER46A, SER52C, SER58C, SER62C, SER69A, SER69C, SER74A, SER74C, SER76A, SER76C, SER80A, SER93A, SER96A, THR168C, THR275C, THR53C, THR55C, THR61C, THR79A, THR87A, THR91A, THR97A, TYR285C, TYR98A, VAL230C, VAL270C, VAL43A, VAL70A, VAL70C, VAL71A, VAL94A, VAL99A
• A-G: ALA111A, ALA112A, ALA115A, ALA118G, ALA131G, ALA135G, ALA89A, ARG102G, ARG113A, ARG128G, ARG130G, ARG234A, ASN111G, ASN113G, ASN126A, ASN132A, ASN13A, ASP129A, ASP14A, ASP200A, ASP203A, ASP236A, ASP90A, CYS109G, CYS114G, CYS138G, CYS141G, GLN108A, GLN133A, GLN174A, GLN196A, GLU109A, GLU117A, GLU119G, GLU142G, GLU144G, GLU204A, GLU233A, GLU86A, GLY110A, GLY130A, HIS106A, HIS117G, HIS170A, ILE10A, ILE115G, ILE12A, ILE198A, ILE92A, LEU114A, LEU199A, LEU81A, LEU88A, LYS137G, LYS139G, LYS143G, LYS164A, MET104A, MET201A, PHE118A, PHE145G, PRO107A, PRO120G, PRO195A, SER112G, SER116G, SER11A, SER122G, SER124G, SER131A, THR116A, THR87A, THR91A, TYR140G, TYR165A, TYR197A, VAL121G
• A-H: ARG269A, ASP278A, PRO120H, THR275A
• A-E: ALA191A, ALA191E, ALA241A, ALA241E, ASN242A, ASN242E, ASP236A, ASP236E, GLU239A, GLU239E, LEU235A, LYS244A, LYS244E, PRO237A, PRO237E, SER238A, SER238E, TYR240A, TYR240E, VAL243A, VAL243E
• B-C: ALA101C, ALA289B, ALA45C, ALA51B, ALA68B, ALA68C, ALA77B, ALA77C, ALA89C, ARG105B, ARG167B, ARG229B, ARG234B, ARG269B, ARG296B, ARG54B, ARG56B, ARG65B, ASN291B, ASN78B, ASN78C, ASP100C, ASP271B, ASP278B, ASP75B, ASP75C, ASP90C, CYS47C, GLN231B, GLN287B, GLN288B, GLU233B, GLU37B, GLU50B, GLU60B, GLU86C, GLY128B, GLY290B, GLY292B, GLY67B, GLY72C, GLY82C, GLY85C, HIS134B, HIS41C, HIS64B, HIS64C, ILE102C, ILE293B, ILE44C, ILE92C, ILE95C, LEU140B, LEU267B, LEU57B, LEU66B, LEU81C, LEU88C, LYS232B, LYS40B, LYS40C, LYS42C, LYS83C, LYS84C, MET63B, PHE118C, PHE286B, PHE294B, PHE48B, PHE49B, PHE49C, PHE59B, PHE73B, PHE73C, PRO266B, PRO268B, PRO36B, SER46C, SER52B, SER58B, SER62B, SER69B, SER69C, SER74B, SER74C, SER76B, SER76C, SER80C, SER93C, SER96C, THR168B, THR275B, THR53B, THR55B, THR61B, THR79C, THR87C, THR91C, THR97C, TYR285B, TYR98C, VAL230B, VAL270B, VAL43C, VAL70B, VAL70C, VAL71C, VAL94C, VAL99C
• B-H: ALA111B, ALA112B, ALA115B, ALA118H, ALA131H, ALA135H, ALA89B, ARG113B, ARG128H, ARG130H, ARG234B, ASN111H, ASN113H, ASN126B, ASN132B, ASN13B, ASP129B, ASP14B, ASP200B, ASP203B, ASP236B, ASP90B, CYS109H, CYS114H, CYS138H, CYS141H, GLN108B, GLN133B, GLN174B, GLN196B, GLU109B, GLU117B, GLU119H, GLU142H, GLU144H, GLU204B, GLU233B, GLU86B, GLY110B, GLY130B, HIS106B, HIS117H, HIS170B, ILE10B, ILE115H, ILE12B, ILE198B, ILE92B, LEU114B, LEU136H, LEU199B, LEU202B, LEU81B, LEU88B, LYS129H, LYS137H, LYS139H, LYS143H, LYS164B, MET104B, MET201B, PHE118B, PHE145H, PHE49B, PRO107B, PRO120H, PRO135B, PRO195B, SER112H, SER116H, SER11B, SER122H, SER131B, THR116B, THR87B, THR91B, TYR140H, TYR165B, TYR197B, VAL121H
• B-I: ARG269B, GLU119I, PRO120I, THR275B
• B-F: ALA191B, ALA241B, ALA241F, ASN242B, ASN242F, ASP236B, ASP236F, GLU239B, GLU239F, LYS232F, LYS244B, LYS244F, PRO237B, PRO237F, SER238B, SER238F, TYR240B, TYR240F, VAL243B, VAL243F
• C-G: ARG269C, ASP278C, GLU119G, PRO120G, THR275C
• C-I: ALA111C, ALA112C, ALA115C, ALA118I, ALA131I, ALA135I, ALA89C, ARG102I, ARG113C, ARG128I, ARG130I, ARG234C, ASN111I, ASN113I, ASN126C, ASN132C, ASN13C, ASP129C, ASP14C, ASP200C, ASP203C, ASP236C, ASP90C, CYS109I, CYS114I, CYS138I, CYS141I, GLN108C, GLN133C, GLN174C, GLN196C, GLU109C, GLU117C, GLU119I, GLU142I, GLU144I, GLU204C, GLU233C, GLU86C, GLY110C, GLY130C, HIS106C, HIS117I, HIS134C, HIS170C, ILE10C, ILE115I, ILE12C, ILE198C, LEU114C, LEU136I, LEU199C, LEU235C, LEU81C, LEU88C, LYS137I, LYS139I, LYS143I, LYS164C, MET201C, PHE118C, PHE145I, PRO107C, PRO120I, PRO195C, SER112I, SER116I, SER11C, SER122I, SER124I, SER131C, SER171C, THR116C, THR87C, THR91C, TYR140I, TYR165C, TYR197C, VAL121I
• C-D: ALA191D, ALA241C, ALA241D, ASN242C, ASN242D, ASP236C, ASP236D, GLU239C, GLU239D, LYS244C, LYS244D, PRO237C, PRO237D, SER238C, SER238D, TYR240C, TYR240D, VAL243C, VAL243D
• G-J: ALA11G, ALA11J, ALA23G, ALA23J, ARG41G, ARG41J, ARG55G, ARG55J, ASN47G, ASN47J, ASN63G, ASN63J, ASP39G, ASP39J, ASP57G, ASP57J, GLN24G, GLN24J, GLN40G, GLN40J, GLN8G, GLN8J, GLU10G, GLU10J, GLU37G, GLU37J, GLU62G, GLU62J, GLY26G, GLY26J, GLY45G, GLY45J, HIS3G, ILE12G, ILE12J, ILE25G, ILE42G, ILE42J, ILE44G, ILE44J, ILE59G, ILE59J, ILE61G, ILE61J, LEU29G, LEU29J, LEU30G, LEU30J, LEU32G, LEU32J, LEU35G, LEU35J, LEU46G, LEU46J, LEU48G, LEU48J, LEU58G, LEU58J, LEU7G, LEU7J, LYS13J, LYS28G, LYS28J, LYS34G, LYS34J, LYS56G, LYS56J, LYS60G, LYS60J, LYS6G, LYS6J, MET1G, PHE27G, PHE27J, PHE33G, PHE33J, PRO49G, PRO49J, SER31G, SER31J, SER50G, THR36G, THR36J, THR38G, THR38J, THR43G, THR43J, TYR89G, VAL9G, VAL9J
• H-K: ALA11H, ALA11K, ALA23H, ALA23K, ARG41H, ARG41K, ARG55H, ARG55K, ASN47H, ASN47K, ASN5H, ASN63K, ASP39H, ASP39K, ASP57H, ASP57K, GLN24H, GLN24K, GLN40H, GLN40K, GLN8H, GLN8K, GLU10H, GLU10K, GLU37H, GLU37K, GLU62H, GLU62K, GLY26H, GLY26K, GLY45H, GLY45K, ILE12H, ILE12K, ILE42H, ILE42K, ILE44H, ILE44K, ILE59H, ILE59K, ILE61H, ILE61K, LEU29H, LEU29K, LEU30H, LEU30K, LEU32H, LEU32K, LEU35H, LEU35K, LEU46H, LEU46K, LEU48H, LEU48K, LEU58H, LEU58K, LEU7H, LEU7K, LYS13H, LYS13K, LYS28H, LYS28K, LYS34H, LYS34K, LYS56H, LYS56K, LYS60H, LYS60K, LYS6H, LYS6K, PHE27H, PHE27K, PHE33H, PHE33K, PRO49H, PRO49K, SER31H, SER31K, THR36H, THR36K, THR38H, THR38K, THR43H, THR43K, TYR89K, VAL9H, VAL9K
• I-L: ALA11I, ALA11L, ALA23I, ARG41I, ARG41L, ARG55I, ARG55L, ASN47I, ASN47L, ASP39I, ASP39L, ASP57I, ASP57L, GLN24I, GLN24L, GLN40I, GLN40L, GLN8I, GLN8L, GLU10I, GLU10L, GLU37I, GLU37L, GLU62I, GLU62L, GLY26I, GLY26L, GLY45I, GLY45L, ILE12I, ILE12L, ILE25I, ILE25L, ILE42I, ILE42L, ILE44I, ILE44L, ILE59L, LEU29I, LEU29L, LEU30I, LEU30L, LEU32I, LEU32L, LEU35I, LEU35L, LEU46I, LEU46L, LEU48I, LEU48L, LEU58I, LEU7I, LEU7L, LYS13I, LYS28I, LYS28L, LYS34I, LYS34L, LYS56I, LYS60I, LYS6L, MET53I, PHE27I, PHE27L, PRO49I, PRO49L, SER31I, SER31L, SER50I, THR36I, THR36L, THR38I, THR38L, THR43I, THR43L, TYR89I, VAL9I, VAL9L
• D-E: ALA101D, ALA289E, ALA45D, ALA51E, ALA68D, ALA68E, ALA77D, ALA77E, ALA89D, ARG105E, ARG167E, ARG229E, ARG234E, ARG269E, ARG296E, ARG54E, ARG56E, ARG65E, ASN291E, ASN78D, ASN78E, ASP100D, ASP271E, ASP278E, ASP75D, ASP75E, ASP90D, CYS47D, GLN231E, GLN287E, GLN288E, GLU233E, GLU37E, GLU50E, GLU60E, GLU86D, GLY128E, GLY290E, GLY292E, GLY67E, GLY72D, GLY82D, GLY85D, HIS134E, HIS265E, HIS41D, HIS64D, HIS64E, ILE102D, ILE273E, ILE293E, ILE44D, ILE92D, ILE95D, LEU140E, LEU267E, LEU57E, LEU66E, LEU81D, LEU88D, LYS232E, LYS40D, LYS42D, LYS83D, LYS84D, MET63E, PHE118D, PHE286E, PHE294E, PHE48E, PHE49D, PHE49E, PHE59E, PHE73D, PHE73E, PRO266E, PRO268E, PRO34E, PRO36E, SER46D, SER52E, SER58E, SER62E, SER69D, SER69E, SER74D, SER74E, SER76D, SER76E, SER80D, SER93D, SER96D, THR168E, THR275E, THR53E, THR55E, THR61E, THR79D, THR87D, THR91D, THR97D, TYR285E, TYR98D, VAL230E, VAL270E, VAL43D, VAL70D, VAL70E, VAL71D, VAL94D, VAL99D
• D-F: ALA101F, ALA289D, ALA45F, ALA51D, ALA68D, ALA68F, ALA77D, ALA77F, ALA89F, ARG105D, ARG167D, ARG229D, ARG234D, ARG269D, ARG296D, ARG54D, ARG56D, ARG65D, ASN291D, ASN78D, ASN78F, ASP100F, ASP271D, ASP278D, ASP75D, ASP75F, ASP90F, CYS47F, GLN231D, GLN287D, GLN288D, GLN35D, GLU117F, GLU233D, GLU37D, GLU50D, GLU60D, GLU86F, GLY128D, GLY290D, GLY292D, GLY67D, GLY72F, GLY82F, GLY85F, HIS134D, HIS265D, HIS41F, HIS64D, HIS64F, ILE102F, ILE273D, ILE293D, ILE44F, ILE92F, ILE95F, LEU140D, LEU267D, LEU57D, LEU66D, LEU81F, LYS232D, LYS279D, LYS40F, LYS42F, LYS83F, LYS84F, MET63D, PHE118F, PHE286D, PHE294D, PHE48D, PHE49D, PHE49F, PHE59D, PHE73D, PHE73F, PRO266D, PRO268D, PRO34D, PRO36D, SER46F, SER52D, SER58D, SER62D, SER69D, SER69F, SER74D, SER74F, SER76D, SER76F, SER80F, SER93F, SER96F, THR168D, THR275D, THR53D, THR55D, THR61D, THR79F, THR87F, THR91F, THR97F, TYR285D, TYR98F, VAL230D, VAL270D, VAL43F, VAL70D, VAL70F, VAL71F, VAL94F, VAL99F
• D-J: ALA111D, ALA112D, ALA115D, ALA118J, ALA131J, ALA135J, ALA89D, ARG102J, ARG113D, ARG128J, ARG130J, ARG234D, ASN111J, ASN113J, ASN126D, ASN132D, ASN13D, ASP129D, ASP14D, ASP200D, ASP236D, ASP90D, CYS109J, CYS114J, CYS138J, CYS141J, GLN108D, GLN133D, GLN174D, GLN196D, GLU109D, GLU117D, GLU119J, GLU142J, GLU144J, GLU204D, GLU86D, GLY110D, GLY130D, HIS106D, HIS117J, HIS170D, ILE10D, ILE115J, ILE12D, ILE198D, LEU114D, LEU199D, LEU81D, LEU88D, LYS137J, LYS139J, LYS143J, LYS164D, MET201D, PHE118D, PHE145J, PRO107D, PRO120J, PRO135D, PRO195D, SER112J, SER116J, SER11D, SER122J, SER124J, SER131D, THR116D, THR87D, THR91D, TYR140J, TYR165D, TYR197D, VAL121J
• D-L: ARG269D, GLU119L, LYS279D, PRO120L, THR275D
• E-F: ALA101E, ALA289F, ALA45E, ALA51F, ALA68E, ALA68F, ALA77E, ALA77F, ALA89E, ARG105F, ARG167F, ARG229F, ARG234F, ARG269F, ARG296F, ARG54F, ARG56F, ARG65F, ASN291F, ASN78E, ASN78F, ASP100E, ASP271F, ASP278F, ASP75E, ASP75F, ASP90E, CYS47E, GLN231F, GLN287F, GLN288F, GLU233F, GLU37F, GLU50F, GLU60F, GLU86E, GLY128F, GLY130F, GLY290F, GLY292F, GLY67F, GLY72E, GLY82E, GLY85E, HIS134F, HIS41E, HIS64E, HIS64F, ILE102E, ILE273F, ILE293F, ILE44E, ILE92E, ILE95E, LEU140F, LEU267F, LEU57F, LEU66F, LEU81E, LYS232F, LYS40E, LYS40F, LYS42E, LYS83E, LYS84E, MET63F, PHE118E, PHE286F, PHE294F, PHE48F, PHE49E, PHE59F, PHE73E, PHE73F, PRO266F, PRO268F, PRO34F, PRO36F, SER131F, SER46E, SER52F, SER58F, SER62F, SER69E, SER69F, SER74E, SER74F, SER76E, SER76F, SER80E, SER93E, SER96E, THR168F, THR275F, THR53F, THR55F, THR61F, THR79E, THR87E, THR91E, THR97E, TYR285F, TYR98E, VAL230F, VAL270F, VAL43E, VAL70E, VAL70F, VAL71E, VAL94E, VAL99E
• E-J: ARG269E, ASP276E, ASP278E, GLU119J, PRO120J, THR275E, VAL121J
• E-K: ALA111E, ALA112E, ALA115E, ALA118K, ALA135K, ALA89E, ARG113E, ARG128K, ARG130K, ARG234E, ASN111K, ASN113K, ASN126E, ASN132E, ASN132K, ASN13E, ASP129E, ASP14E, ASP200E, ASP203E, ASP236E, ASP90E, CYS109K, CYS114K, CYS138K, CYS141K, GLN108E, GLN133E, GLN174E, GLN196E, GLU109E, GLU117E, GLU119K, GLU142K, GLU144K, GLU204E, GLU233E, GLU50E, GLU86E, GLY110E, GLY130E, HIS106E, HIS117K, HIS170E, ILE10E, ILE115K, ILE12E, ILE198E, ILE92E, LEU114E, LEU199E, LEU202E, LEU235E, LEU81E, LEU88E, LYS129K, LYS137K, LYS139K, LYS143K, LYS164E, MET104E, MET201E, PHE118E, PHE145K, PRO107E, PRO120K, PRO195E, SER112K, SER116K, SER11E, SER122K, SER124K, SER131E, SER171E, THR116E, THR87E, THR91E, TYR140K, TYR165E, TYR197E, VAL121K
• F-K: ARG269F, ASP278F, GLU119K, PRO120K, THR275F, VAL121K
• F-L: ALA111F, ALA112F, ALA115F, ALA118L, ALA131L, ALA135L, ALA89F, ARG113F, ARG128L, ARG130L, ARG167F, ARG234F, ASN111L, ASN113L, ASN126F, ASN132F, ASN13F, ASP129F, ASP14F, ASP200F, ASP203F, ASP236F, ASP90F, CYS109L, CYS114L, CYS138L, CYS141L, GLN108F, GLN133F, GLN174F, GLN196F, GLU109F, GLU117F, GLU119L, GLU142L, GLU144L, GLU204F, GLU233F, GLU86F, GLY110F, GLY130F, GLY166F, HIS106F, HIS117L, HIS170F, ILE10F, ILE115L, ILE12F, ILE198F, ILE92F, LEU114F, LEU136L, LEU163F, LEU199F, LEU81F, LEU88F, LYS137L, LYS139L, LYS143L, LYS164F, MET104F, MET201F, PHE118F, PHE145L, PRO107F, PRO120L, PRO195F, SER112L, SER116L, SER11F, SER122L, SER124L, SER131F, THR116F, THR87F, THR91F, TYR140L, TYR165F, TYR197F, VAL121L