1XG4

crystal structure of the c123s 2-methylisocitrate lyase mutant from escherichia coli in complex with the inhibitor isocitrate

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 286
  • Norm. En. per Res.: -5.342
• Hub Node: A(3)

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	-167.3657	-188.0172	-1172.44	-1527.8229	286	36	47	44678	27	80	85
A-C	-3.1869	40.0476	-116.097	-79.2363	73	6	4	5181	6	10	6
A-D	-44.8387	-46.8092	-142.525	-234.173	96	10	3	5973	2	27	37
B-C	-55.445	-47.8402	-155.79	-259.0752	104	12	3	6453	2	27	38
B-D	-4.6115	52.5372	-126.285	-78.3592	72	7	4	5417	6	12	6
C-D	-130.4409	-149.2087	-1143.79	-1423.4395	277	39	45	43224	24	77	80

Interface residues

• A-B: ALA120A, ALA120B, ALA13A, ALA13B, ALA189A, ALA189B, ALA216A, ALA216B, ALA233A, ALA233B, ALA239A, ALA239B, ALA242A, ALA242B, ALA246A, ALA246B, ALA247A, ALA247B, ALA28A, ALA28B, ALA31A, ALA31B, ALA34A, ALA34B, ALA37A, ALA37B, ALA41A, ALA41B, ALA50A, ALA50B, ALA51A, ALA51B, ARG122A, ARG122B, ARG126A, ARG126B, ARG226B, ARG241A, ARG241B, ARG245A, ARG245B, ARG255A, ARG255B, ARG270A, ARG270B, ARG36A, ARG36B, ARG72A, ARG72B, ARG73A, ARG73B, ASN128A, ASN128B, ASN210A, ASN210B, ASN244A, ASN244B, ASN252A, ASN252B, ASN271A, ASN271B, ASN278A, ASN278B, ASN27A, ASN27B, ASN288A, ASN288B, ASN29A, ASN29B, ASP223A, ASP223B, ASP265A, ASP265B, ASP287A, ASP287B, ASP58A, ASP58B, ASP65A, ASP65B, ASP66A, ASP66B, ASP70A, ASP70B, ASP76A, ASP76B, CYS78A, CYS78B, GLN117A, GLN21A, GLN21B, GLN256A, GLN256B, GLN260A, GLN260B, GLN268A, GLN268B, GLN281A, GLN281B, GLN35A, GLN35B, GLN40A, GLN40B, GLU17A, GLU17B, GLU188A, GLU188B, GLU213A, GLU213B, GLU224A, GLU224B, GLU248A, GLU248B, GLU257A, GLU257B, GLU272A, GLU272B, GLU275A, GLU283A, GLU283B, GLU284A, GLU284B, GLY119B, GLY124A, GLY124B, GLY215A, GLY215B, GLY24A, GLY24B, GLY258A, GLY258B, GLY38A, GLY38B, GLY47A, GLY47B, GLY48A, GLY48B, GLY52A, GLY52B, GLY55A, GLY55B, GLY60A, GLY60B, HIS125A, HIS125B, HIS249A, HIS249B, HIS30A, HIS30B, ILE211A, ILE211B, ILE22A, ILE22B, ILE264A, ILE264B, ILE26A, ILE26B, ILE277A, ILE277B, ILE42A, ILE42B, ILE61A, ILE61B, ILE71B, ILE74A, ILE74B, LEU20A, LEU20B, LEU219A, LEU219B, LEU225A, LEU225B, LEU234A, LEU234B, LEU237A, LEU237B, LEU254A, LEU254B, LEU273A, LEU273B, LEU286A, LEU286B, LEU32A, LEU32B, LEU33A, LEU33B, LEU44A, LEU44B, LEU54A, LEU54B, LEU56A, LEU56B, LEU59A, LEU59B, LEU68A, LEU68B, LYS121A, LYS121B, LYS129A, LYS129B, LYS16A, LYS16B, LYS261A, LYS261B, LYS285A, LYS285B, MET243A, MET243B, MET267A, MET267B, PHE214A, PHE214B, PHE220A, PHE220B, PHE240A, PHE240B, PRO127A, PRO127B, PRO19A, PRO19B, PRO218A, PRO218B, PRO236A, PRO236B, PRO57A, PRO57B, SER123A, SER123B, SER238A, SER238B, SER262A, SER262B, SER276A, SER276B, SER53A, SER53B, SER62A, SER62B, THR212A, THR212B, THR217A, THR217B, THR221A, THR221B, THR222A, THR222B, THR259A, THR259B, THR25A, THR25B, THR266A, THR266B, THR269A, THR269B, THR69A, THR69B, TYR235A, TYR235B, TYR251A, TYR251B, TYR274A, TYR274B, TYR279A, TYR279B, TYR280A, TYR280B, TYR282A, TYR282B, TYR39A, TYR39B, TYR43A, TYR43B, VAL118A, VAL23A, VAL23B, VAL250A, VAL250B, VAL253A, VAL253B, VAL263A, VAL263B, VAL49A, VAL49B, VAL67A, VAL67B, VAL77A, VAL77B
• A-C: ALA120A, ALA120C, ALA50A, ALA50C, ALA94A, ALA94C, ALA98A, ALA98C, ARG122A, ARG126C, ARG140C, ARG72A, ARG99A, ARG99C, ASN96A, ASN96C, ASP65A, ASP65C, ASP66A, ASP66C, GLN117C, GLY119A, GLY119C, GLY124C, GLY60A, GLY60C, GLY89C, GLY91A, GLY91C, ILE61A, ILE61C, ILE88A, ILE88C, LEU54A, LEU54C, LEU56A, LEU56C, LEU59A, LEU59C, LEU64A, LEU64C, LEU68A, LEU68C, LYS102C, LYS121A, LYS121C, PHE90A, PHE90C, PHE95A, PHE95C, PRO57A, PRO57C, SER103A, SER53A, SER53C, SER62A, SER62C, SER92A, SER92C, SER93A, SER93C, THR100A, THR100C, THR63A, THR63C, THR69A, VAL118A, VAL118C, VAL49A, VAL49C, VAL67C, VAL97A, VAL97C
• A-D: ALA107A, ALA107D, ALA109A, ALA109D, ALA143D, ALA94A, ALA94D, ALA98A, ALA98D, ARG72A, ARG72D, ARG73A, ARG73D, ARG99A, ARG99D, ASN288A, ASN96A, ASN96D, ASP146A, ASP146D, ASP150A, ASP150D, ASP152A, ASP152D, ASP287A, ASP65A, ASP65D, ASP76A, ASP76D, CYS78A, CYS78D, GLN281A, GLN281D, GLU283A, GLU283D, GLU284A, GLU284D, GLY108A, GLY108D, GLY7A, GLY7D, HIS4A, HIS4D, ILE105A, ILE105D, ILE71A, ILE71D, ILE74A, ILE74D, LEU286A, LEU3A, LEU3D, LEU68A, LEU68D, LEU82A, LYS102A, LYS102D, LYS106A, LYS106D, LYS285A, LYS285D, LYS8A, LYS8D, MET104A, MET104D, PHE153A, PHE153D, PHE95A, PHE95D, PRO151A, PRO151D, PRO6A, PRO6D, SER103A, SER103D, SER2A, SER5A, SER5D, SER79D, SER92D, SER93A, SER93D, THR149A, THR149D, THR69A, THR69D, THR75A, THR75D, TYR279A, TYR279D, TYR280A, TYR280D, TYR282A, TYR282D, VAL77A, VAL77D
• B-C: ALA107B, ALA107C, ALA109B, ALA109C, ALA143B, ALA143C, ALA94B, ALA94C, ALA98B, ALA98C, ARG72B, ARG72C, ARG73B, ARG73C, ARG99B, ARG99C, ASN288B, ASN288C, ASN96B, ASN96C, ASP139B, ASP146B, ASP146C, ASP150B, ASP150C, ASP152B, ASP152C, ASP287B, ASP287C, ASP65B, ASP65C, ASP76B, ASP76C, CYS78B, CYS78C, GLN281B, GLN281C, GLU136B, GLU283B, GLU283C, GLU284B, GLU284C, GLY108B, GLY108C, GLY7B, GLY7C, HIS4B, HIS4C, ILE105B, ILE105C, ILE71B, ILE71C, ILE74B, ILE74C, LEU286B, LEU286C, LEU289C, LEU3B, LEU3C, LEU68B, LEU68C, LEU82C, LYS102B, LYS102C, LYS106B, LYS106C, LYS285B, LYS285C, LYS8B, LYS8C, MET104B, MET104C, PHE153B, PHE153C, PHE95B, PHE95C, PRO151B, PRO151C, PRO6B, PRO6C, SER103B, SER103C, SER5B, SER5C, SER79B, SER79C, SER92B, SER92C, SER93B, SER93C, THR149B, THR149C, THR69B, THR69C, THR75B, THR75C, TYR279B, TYR279C, TYR280B, TYR280C, TYR282B, TYR282C, VAL77B, VAL77C
• B-D: ALA120B, ALA120D, ALA50B, ALA50D, ALA94B, ALA94D, ALA98B, ALA98D, ARG122B, ARG122D, ARG140D, ARG72B, ARG99B, ARG99D, ASN96B, ASN96D, ASP65B, ASP65D, ASP66B, ASP66D, GLY119B, GLY119D, GLY60B, GLY60D, GLY91B, GLY91D, ILE61B, ILE61D, ILE88B, ILE88D, LEU54B, LEU54D, LEU56B, LEU56D, LEU59B, LEU59D, LEU64B, LEU64D, LEU68B, LEU68D, LYS102D, LYS121B, LYS121D, PHE90B, PHE90D, PHE95B, PHE95D, PRO57B, PRO57D, SER103B, SER103D, SER53B, SER53D, SER62B, SER62D, SER92B, SER92D, SER93B, SER93D, THR100B, THR100D, THR63B, THR63D, THR69B, THR69D, VAL118B, VAL118D, VAL49B, VAL49D, VAL67D, VAL97B, VAL97D
• C-D: ALA120C, ALA120D, ALA13C, ALA189D, ALA216C, ALA216D, ALA233C, ALA233D, ALA239C, ALA239D, ALA242C, ALA242D, ALA246C, ALA246D, ALA247C, ALA247D, ALA28C, ALA28D, ALA31C, ALA31D, ALA34C, ALA34D, ALA37C, ALA37D, ALA41C, ALA41D, ALA50C, ALA50D, ALA51C, ALA51D, ARG122C, ARG122D, ARG126C, ARG126D, ARG226D, ARG241C, ARG241D, ARG245C, ARG245D, ARG255C, ARG255D, ARG270C, ARG270D, ARG36C, ARG36D, ARG72C, ARG72D, ARG73C, ARG73D, ASN128D, ASN210C, ASN210D, ASN244C, ASN244D, ASN252C, ASN252D, ASN271C, ASN271D, ASN278C, ASN278D, ASN27C, ASN27D, ASN288C, ASN29C, ASN29D, ASP223C, ASP223D, ASP265C, ASP265D, ASP287C, ASP58C, ASP58D, ASP65C, ASP65D, ASP66C, ASP66D, ASP70C, ASP70D, ASP76C, ASP76D, CYS78C, CYS78D, GLN21C, GLN21D, GLN256C, GLN256D, GLN260C, GLN260D, GLN268C, GLN268D, GLN281C, GLN281D, GLN35C, GLN35D, GLN40C, GLN40D, GLU17C, GLU17D, GLU188D, GLU213C, GLU213D, GLU224C, GLU224D, GLU248C, GLU248D, GLU257C, GLU257D, GLU272C, GLU272D, GLU283C, GLU283D, GLU284C, GLU284D, GLY119D, GLY124C, GLY124D, GLY215C, GLY215D, GLY24C, GLY24D, GLY258C, GLY258D, GLY38C, GLY38D, GLY47C, GLY47D, GLY48C, GLY48D, GLY52C, GLY52D, GLY55C, GLY55D, GLY60D, HIS125C, HIS125D, HIS249C, HIS249D, HIS30C, HIS30D, ILE211C, ILE211D, ILE22C, ILE22D, ILE264C, ILE264D, ILE26C, ILE26D, ILE277C, ILE277D, ILE42C, ILE42D, ILE61C, ILE61D, ILE71D, ILE74C, ILE74D, LEU20C, LEU20D, LEU219C, LEU219D, LEU225C, LEU225D, LEU234C, LEU234D, LEU237C, LEU237D, LEU254C, LEU254D, LEU273C, LEU273D, LEU286C, LEU289C, LEU32C, LEU32D, LEU33C, LEU33D, LEU44C, LEU44D, LEU54C, LEU54D, LEU56C, LEU56D, LEU59C, LEU59D, LEU68C, LEU68D, LEU80D, LYS121C, LYS121D, LYS129D, LYS16C, LYS16D, LYS261C, LYS261D, LYS285C, LYS285D, MET243C, MET243D, MET267C, MET267D, PHE214C, PHE214D, PHE220C, PHE220D, PHE240C, PHE240D, PRO127D, PRO19C, PRO19D, PRO218C, PRO218D, PRO236C, PRO236D, PRO57C, PRO57D, SER123C, SER123D, SER238C, SER238D, SER262C, SER262D, SER276C, SER276D, SER53C, SER53D, SER62C, SER62D, THR212C, THR212D, THR217C, THR217D, THR221C, THR221D, THR222C, THR222D, THR259C, THR259D, THR25C, THR25D, THR266C, THR266D, THR269C, THR269D, THR63C, THR69C, THR69D, TYR235C, TYR235D, TYR251C, TYR251D, TYR274C, TYR274D, TYR279C, TYR279D, TYR280C, TYR280D, TYR282C, TYR282D, TYR39C, TYR39D, TYR43C, TYR43D, VAL118D, VAL23C, VAL23D, VAL250C, VAL250D, VAL253C, VAL253D, VAL263C, VAL263D, VAL49C, VAL49D, VAL67C, VAL67D, VAL77C, VAL77D