3KXP

crystal structure of e-2-(acetamidomethylene)succinate hydrolase

• Total interactions analyzed: 66
• Total true interactions: 18
• Strongest Interaction:
  • Chains: A-L
  • Int. Res.: 92
  • Norm. En. per Res.: -3.7171
• Hub Node: E(4)

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-F	-25.191	-51.7961	-77.1961	-154.1832	51	3	6	3310	4	11	9
A-L	-31.4841	-42.5895	-267.898	-341.9716	92	8	8	10888	3	22	19
B-C	-27.9895	-7.5121	-255.214	-290.7156	90	12	8	10591	0	22	19
B-E	0.0	0.0	-0.0296	-0.0296	5	0	0	7	0	2	2
B-G	-6.3807	-16.0211	-14.4336	-36.8354	18	1	0	1035	0	4	8
D-E	-34.5301	-10.9745	-259.216	-304.7206	90	8	8	10604	0	22	19
D-F	0.0	0.0	-0.0015	-0.0015	4	0	0	4	0	1	2
D-L	0.0	5.26	-13.2779	-8.0179	25	0	1	983	0	5	9
E-F	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	1
E-G	0.0	-3.0781	-2.3317	-5.4099	8	0	0	166	0	4	6
E-J	0.0	-26.4627	-34.375	-60.8377	30	3	0	1718	0	12	19
E-L	0.0	0.0	-1.7509	-1.7509	28	0	0	374	0	10	9
F-G	-36.6962	-7.3732	-262.314	-306.3833	91	12	8	10812	0	22	20
F-L	0.0	10.8003	-41.3885	-30.5882	36	1	7	2270	0	6	12
H-J	-39.2462	-11.3234	-264.769	-315.3386	94	10	8	10777	3	23	19
I-K	-37.0437	-10.8846	-265.839	-313.7673	96	7	8	10890	2	22	19
J-K	0.0	0.0	-0.0145	-0.0145	3	0	0	12	0	0	0
J-L	-5.7413	-24.9847	-16.0411	-46.7671	22	3	0	713	2	11	8

Interface residues

• A-F: ALA139A, ALA145F, ALA149F, ALA159F, ALA235A, ALA236A, ALA237A, ALA239A, ALA256A, ARG146F, ARG167F, ARG192F, ARG226A, ARG243A, ASN148F, ASN170A, ASP156F, ASP188F, ASP257A, GLN152F, GLU136A, GLU138A, GLU155F, GLU228A, GLY150F, GLY189F, GLY190F, GLY227A, GLY255A, ILE135A, LEU153F, LEU191F, LEU238A, LYS231A, LYS240A, PHE154F, PRO169A, PRO254A, SER151F, SER229A, SER230A, SER234A, THR137A, THR241A, TYR134A, TYR163F, VAL147F, VAL160F, VAL233A, VAL252A, VAL253A
• A-L: ALA239A, ALA256A, ALA271A, ALA271L, ALA278A, ALA278L, ARG124A, ARG124L, ARG243A, ARG243L, ARG245A, ARG245L, ARG58L, ASN274A, ASN274L, ASP217A, ASP247A, ASP247L, ASP277A, ASP277L, GLU228A, GLU228L, GLU266A, GLU266L, GLY255A, HIS99A, HIS99L, ILE101A, ILE101L, ILE224A, ILE224L, ILE267A, ILE267L, ILE272A, ILE272L, ILE276A, ILE276L, LEU223A, LEU223L, LEU238A, LEU238L, LEU244A, LEU244L, LEU248A, LEU248L, LEU269A, LEU269L, LYS220A, LYS220L, LYS270A, LYS270L, PHE275A, PHE275L, PHE59A, PHE59L, PRO221A, PRO221L, PRO246A, PRO246L, PRO249A, PRO249L, PRO254A, PRO254L, SER125A, SER125L, SER242A, SER242L, SER264L, THR219A, THR219L, THR268A, THR268L, THR273A, THR273L, VAL126A, VAL126L, VAL127A, VAL127L, VAL218A, VAL218L, VAL222A, VAL222L, VAL225A, VAL225L, VAL250A, VAL250L, VAL251A, VAL251L, VAL252A, VAL252L, VAL253A, VAL253L
• B-C: ALA271B, ALA271C, ALA278B, ALA278C, ARG124B, ARG124C, ARG243B, ARG243C, ARG245B, ARG245C, ARG58B, ARG58C, ASN274B, ASN274C, ASP217B, ASP217C, ASP247B, ASP247C, ASP277B, ASP277C, GLU228B, GLU228C, GLU266B, GLU266C, HIS99B, HIS99C, ILE101B, ILE101C, ILE224B, ILE224C, ILE267B, ILE267C, ILE272B, ILE272C, ILE276B, ILE276C, LEU102B, LEU223B, LEU223C, LEU238C, LEU244B, LEU244C, LEU248B, LEU248C, LEU269B, LEU269C, LYS220B, LYS220C, LYS270B, LYS270C, PHE275B, PHE275C, PHE59B, PHE59C, PRO221B, PRO221C, PRO246B, PRO246C, PRO249B, PRO249C, PRO254B, PRO254C, SER125B, SER125C, SER242B, SER242C, THR219B, THR219C, THR268B, THR268C, THR273B, THR273C, VAL126B, VAL126C, VAL127B, VAL127C, VAL218B, VAL218C, VAL222B, VAL222C, VAL225B, VAL225C, VAL250B, VAL250C, VAL251B, VAL251C, VAL252B, VAL252C, VAL253B, VAL253C
• B-E: ARG205B, ASP188E, GLU80B, LEU153E, THR77B
• B-G: ALA198G, ALA201G, ARG192B, ARG205G, ASP188B, GLN152B, GLN202G, GLU144G, GLU76G, GLU80G, GLY189B, GLY78G, LEU153B, PHE154B, SER151B, THR77G, TYR79G, VAL187B
• D-E: ALA271D, ALA271E, ALA278D, ALA278E, ARG124D, ARG124E, ARG243D, ARG243E, ARG245D, ARG245E, ARG58D, ARG58E, ASN274D, ASN274E, ASP217E, ASP247D, ASP247E, ASP277D, ASP277E, GLU228D, GLU228E, GLU266D, GLU266E, HIS99D, HIS99E, ILE101D, ILE101E, ILE224D, ILE224E, ILE267D, ILE267E, ILE272D, ILE272E, ILE276D, ILE276E, LEU102D, LEU223D, LEU223E, LEU238E, LEU244D, LEU244E, LEU248D, LEU248E, LEU269D, LEU269E, LYS220D, LYS220E, LYS270D, LYS270E, PHE275D, PHE275E, PHE59D, PHE59E, PRO221D, PRO221E, PRO246D, PRO246E, PRO249D, PRO249E, PRO254D, PRO254E, SER125D, SER125E, SER242D, SER242E, SER264D, THR219D, THR219E, THR268D, THR268E, THR273D, THR273E, VAL126D, VAL126E, VAL127D, VAL127E, VAL218D, VAL218E, VAL222D, VAL222E, VAL225D, VAL225E, VAL250D, VAL250E, VAL251D, VAL251E, VAL252D, VAL252E, VAL253D, VAL253E
• D-F: ARG243D, LEU244D, LYS158F, TYR134D
• D-L: ALA162L, ALA165L, ALA235D, ALA236D, ALA237D, ALA239D, ALA256L, ARG226D, ARG243D, ASN170L, ASP257L, GLU136D, GLU228D, GLY166L, GLY255L, ILE171L, LEU238D, LYS231L, LYS240D, PRO169L, PRO172L, SER229L, SER234D, TYR168L, VAL263L
• E-F: ALA173E, ARG54F
• E-G: ALA117G, ARG216G, ASP217G, GLU155E, LYS158E, PRO120G, THR219G, VAL218G
• E-J: ALA142E, ALA198J, ALA199J, ALA201E, ALA201J, ALA204E, ALA204J, ARG205E, ARG205J, ARG208E, ARG208J, ASN148J, ASP141E, ASP141J, GLN202E, GLN202J, GLU138E, GLU144E, GLU144J, GLU76J, GLU80E, GLU80J, GLY78J, LEU140E, PRO75J, THR137E, THR137J, THR77E, THR77J, TYR79J
• E-L: ALA142L, ALA145L, ALA149L, ALA159L, ALA162L, ALA235E, ALA236E, ALA239E, ARG146L, ARG167L, ARG243E, ASP141L, GLN152L, GLU136E, GLU138L, GLU228E, GLY166L, GLY255E, LEU153L, LYS231E, LYS231L, LYS240E, PHE154L, PRO254E, SER229E, SER230E, SER234E, TYR163L
• F-G: ALA256F, ALA271F, ALA271G, ALA278F, ALA278G, ARG124F, ARG124G, ARG243F, ARG243G, ARG245F, ARG245G, ARG58F, ARG58G, ASN274F, ASN274G, ASP217F, ASP217G, ASP247F, ASP247G, ASP277F, ASP277G, GLU228F, GLU228G, GLU266F, GLU266G, GLY255F, HIS99F, HIS99G, ILE101F, ILE101G, ILE224F, ILE224G, ILE267F, ILE267G, ILE272F, ILE272G, ILE276F, ILE276G, LEU102F, LEU223F, LEU223G, LEU244F, LEU244G, LEU248F, LEU248G, LEU269F, LEU269G, LYS220F, LYS220G, LYS270F, LYS270G, PHE275F, PHE275G, PHE59F, PHE59G, PRO221F, PRO221G, PRO246F, PRO246G, PRO249F, PRO249G, PRO254F, PRO254G, SER125F, SER125G, SER242F, SER242G, THR219F, THR219G, THR268F, THR268G, THR273F, THR273G, VAL126F, VAL126G, VAL127F, VAL127G, VAL218F, VAL218G, VAL222F, VAL222G, VAL225F, VAL225G, VAL250F, VAL250G, VAL251F, VAL251G, VAL252F, VAL252G, VAL253F, VAL253G
• F-L: ALA149F, ALA159F, ALA162F, ALA165F, ALA173F, ALA235L, ALA236L, ALA237L, ALA239L, ARG146F, ARG167F, ARG226L, ARG243L, ASN170F, GLN152F, GLU136L, GLU138L, GLU161F, GLU228L, GLY150F, GLY166F, ILE171F, ILE176F, LEU164F, LEU238L, LYS158F, LYS240L, PRO169F, PRO172F, SER229L, SER234L, SER242L, THR241L, TYR134L, TYR163F, TYR168F
• H-J: ALA239H, ALA239J, ALA256J, ALA271H, ALA271J, ALA278H, ALA278J, ARG124H, ARG124J, ARG226J, ARG243H, ARG243J, ARG245H, ARG245J, ASN274H, ASN274J, ASP217J, ASP247H, ASP247J, ASP277H, ASP277J, GLU228H, GLU228J, GLU266H, GLU266J, GLY255J, HIS99H, HIS99J, ILE101H, ILE101J, ILE224H, ILE224J, ILE267H, ILE267J, ILE272H, ILE272J, ILE276H, ILE276J, LEU223H, LEU223J, LEU238H, LEU238J, LEU244H, LEU244J, LEU248H, LEU248J, LEU269H, LEU269J, LYS220H, LYS220J, LYS270H, LYS270J, PHE275H, PHE275J, PHE59H, PHE59J, PRO221H, PRO221J, PRO246H, PRO246J, PRO249H, PRO249J, PRO254H, PRO254J, SER125H, SER125J, SER242H, SER242J, SER264H, SER264J, THR219H, THR219J, THR268H, THR268J, THR273H, THR273J, VAL126H, VAL126J, VAL127H, VAL127J, VAL218H, VAL218J, VAL222H, VAL222J, VAL225H, VAL225J, VAL250H, VAL250J, VAL251H, VAL251J, VAL252H, VAL252J, VAL253H, VAL253J
• I-K: ALA239I, ALA239K, ALA256K, ALA271I, ALA271K, ALA278I, ALA278K, ARG124I, ARG124K, ARG226K, ARG243I, ARG243K, ARG245I, ARG245K, ARG58I, ASN274I, ASN274K, ASP217I, ASP247I, ASP247K, ASP277I, ASP277K, GLU228I, GLU228K, GLU266I, GLU266K, GLY255K, HIS99I, HIS99K, ILE101I, ILE101K, ILE224I, ILE224K, ILE267I, ILE267K, ILE272I, ILE272K, ILE276I, ILE276K, LEU102I, LEU223I, LEU223K, LEU238I, LEU238K, LEU244I, LEU244K, LEU248I, LEU248K, LEU269I, LEU269K, LYS220I, LYS220K, LYS270I, LYS270K, PHE275I, PHE275K, PHE59I, PHE59K, PRO221I, PRO221K, PRO246I, PRO246K, PRO249I, PRO249K, PRO254I, PRO254K, SER125I, SER125K, SER242I, SER242K, SER264I, SER264K, THR219I, THR219K, THR268I, THR268K, THR273I, THR273K, VAL126I, VAL126K, VAL127I, VAL127K, VAL218I, VAL218K, VAL222I, VAL222K, VAL225I, VAL225K, VAL250I, VAL250K, VAL251I, VAL251K, VAL252I, VAL252K, VAL253I, VAL253K
• J-K: ARG216K, LYS158J, PRO213K
• J-L: ALA139J, ALA142J, ALA145J, ARG192L, ARG208J, ARG243J, ASP141J, ASP188L, GLN152L, GLN185L, GLU138J, GLU76L, GLY189L, LEU140J, LEU153L, LYS231J, LYS240J, PRO193L, SER151L, SER197L, THR137J, VAL187L