2CHT

crystal structures of the monofunctional chorismate mutase from bacillus subtilis and its complex with a transition state analog

• Total interactions analyzed: 66
• Total true interactions: 17
• Strongest Interaction:
  • Chains: A-C
  • Int. Res.: 94
  • Norm. En. per Res.: -3.8768
• 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	-77.1245	-12.3989	-299.494	-389.0174	101	16	4	11677	1	11	19
A-C	-51.321	-15.4456	-297.648	-364.4146	94	12	5	11294	1	9	18
A-F	0.0	30.9756	-16.0824	14.8932	31	0	0	788	0	18	18
B-C	-45.9112	-16.0588	-279.317	-341.287	99	13	5	11585	0	12	21
B-F	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	1	1
B-J	0.0	0.0	-0.1227	-0.1227	6	0	0	23	0	1	1
D-E	-50.395	-13.0034	-306.173	-369.5714	99	15	4	11712	0	13	20
D-F	-47.7424	-11.628	-288.438	-347.8083	94	11	4	10762	0	9	17
E-F	-45.0642	-24.4685	-308.238	-377.7707	102	9	4	12103	3	10	20
E-J	0.0	0.0	-0.0663	-0.0663	3	0	0	13	0	1	1
G-H	-51.2727	19.2313	-291.086	-323.1273	95	17	5	11230	0	11	19
G-I	-38.5418	0.7045	-299.858	-337.6953	93	13	4	11354	1	12	19
H-I	-48.1518	-14.3795	-293.231	-355.7624	97	8	4	11072	1	9	14
I-K	0.0	-7.3851	-8.7548	-16.1399	27	0	0	843	0	13	11
J-K	-51.6403	-19.6474	-270.09	-341.3778	100	14	4	10984	2	12	21
J-L	-54.0234	-2.4276	-312.832	-369.283	98	19	5	11644	0	10	20
K-L	-42.2033	-9.0491	-309.331	-360.5834	95	14	4	11288	0	11	17

Interface residues

• A-B: ALA49A, ALA49B, ALA55A, ALA59A, ALA9B, ARG116B, ARG4A, ARG4B, ARG63A, ARG7B, ARG90B, ASP102B, ASP118B, ASP15A, ASP41A, ASP52A, ASP80A, ASP80B, CYS75A, CYS75B, CYS88B, GLN101B, GLN103B, GLN44A, GLN44B, GLN69A, GLN77A, GLN77B, GLN96A, GLN96B, GLU17A, GLU40A, GLU78A, GLU78B, GLY5B, GLY67A, GLY83B, GLY84B, GLY8B, HIS106B, HIS54A, ILE104B, ILE20A, ILE3A, ILE3B, ILE6B, ILE89A, LEU115B, LEU46A, LEU46B, LEU47A, LEU47B, LEU53A, LEU85B, LYS38A, LYS60A, LYS86B, MET2A, MET2B, MET45A, MET45B, MET76A, MET76B, MET79A, MET79B, MET92A, MET92B, MET93B, PHE57A, PRO100B, PRO117B, PRO39A, PRO51A, PRO51B, PRO58A, PRO72A, SER48A, SER48B, THR50A, THR50B, THR74A, THR82B, THR94A, THR94B, THR97A, THR97B, TRP68A, TYR108B, TYR70A, VAL114B, VAL42A, VAL43A, VAL43B, VAL56A, VAL62A, VAL71A, VAL73A, VAL81B, VAL91B, VAL95A, VAL95B
• A-C: ALA49A, ALA49C, ALA55C, ALA59C, ALA9A, ARG4A, ARG4C, ARG63C, ARG7A, ARG90A, ASP102A, ASP15C, ASP41C, ASP52C, ASP80A, CYS75A, CYS75C, CYS88A, GLN101A, GLN103A, GLN44A, GLN44C, GLN69C, GLN77A, GLN77C, GLN96A, GLN96C, GLU17C, GLU40C, GLU78A, GLU78C, GLY5A, GLY67C, GLY83A, GLY84A, GLY8A, HIS106A, HIS54C, ILE104A, ILE20C, ILE3A, ILE3C, ILE6A, ILE89C, LEU115A, LEU46A, LEU46C, LEU47A, LEU47C, LEU53C, LEU85A, LYS38C, LYS60C, MET2A, MET2C, MET45A, MET45C, MET76A, MET76C, MET79A, MET92A, MET92C, MET93A, PHE57C, PRO100A, PRO39C, PRO51A, PRO51C, PRO58C, PRO72C, SER48A, SER48C, THR50A, THR50C, THR74A, THR74C, THR82A, THR94A, THR94C, THR97A, THR97C, TRP68C, TYR108A, TYR70C, VAL42C, VAL43A, VAL43C, VAL56C, VAL71C, VAL73C, VAL81A, VAL91A, VAL95A, VAL95C
• A-F: ALA112F, ARG14F, ARG63A, GLN22A, GLN22F, GLN26F, GLN69A, GLU110F, GLU13F, GLU18A, GLU19F, GLU29A, GLU33F, GLU64A, GLY67A, LEU109F, LEU21A, LEU65A, LYS111F, LYS23F, LYS25A, LYS30F, LYS38A, LYS60A, SER66A, THR10F, THR11F, TRP68A, TYR108F, TYR70A, VAL113F
• B-C: ALA49B, ALA49C, ALA55B, ALA59B, ALA9C, ARG105C, ARG116C, ARG4C, ARG63B, ARG7C, ARG90C, ASP102C, ASP118C, ASP15B, ASP41B, ASP52B, ASP80B, ASP80C, CYS75B, CYS88B, CYS88C, GLN101C, GLN103C, GLN44B, GLN44C, GLN69B, GLN77B, GLN77C, GLN96B, GLN96C, GLU40B, GLU78B, GLU78C, GLY5C, GLY67B, GLY83C, GLY84C, GLY8C, HIS106C, HIS54B, ILE104C, ILE20B, ILE3B, ILE3C, ILE6C, ILE89B, LEU115C, LEU119C, LEU46B, LEU46C, LEU47B, LEU47C, LEU53B, LEU85C, LYS38B, LYS60B, LYS86C, MET2B, MET2C, MET45B, MET45C, MET76B, MET76C, MET79B, MET79C, MET92B, MET92C, MET93C, PHE57B, PRO100C, PRO39B, PRO51B, PRO51C, PRO58B, PRO72B, SER48B, SER48C, THR50B, THR50C, THR74B, THR82C, THR94B, THR94C, THR97B, THR97C, TRP68B, TYR108C, TYR70B, VAL42B, VAL43B, VAL43C, VAL56B, VAL62B, VAL71B, VAL73B, VAL81C, VAL91C, VAL95B, VAL95C
• B-F: ASP118B, VAL114F
• B-J: GLN69J, GLU13B, GLY67J, LYS111B, SER66J, TYR70J
• D-E: ALA49D, ALA49E, ALA55D, ALA59D, ALA9E, ARG116E, ARG4D, ARG4E, ARG63D, ARG7E, ARG90E, ASP102E, ASP118E, ASP15D, ASP41D, ASP52D, ASP80E, CYS75D, CYS88D, CYS88E, GLN101E, GLN103E, GLN44D, GLN44E, GLN69D, GLN77D, GLN77E, GLN96D, GLN96E, GLU17D, GLU40D, GLU78D, GLU78E, GLY5E, GLY67D, GLY83E, GLY84E, GLY8E, HIS106E, HIS54D, ILE104E, ILE20D, ILE3D, ILE3E, ILE6E, ILE89D, LEU115E, LEU46D, LEU46E, LEU47D, LEU47E, LEU53D, LEU85E, LYS38D, LYS60D, MET2D, MET2E, MET45D, MET45E, MET76D, MET76E, MET79D, MET79E, MET92D, MET92E, MET93E, PHE57D, PRO100E, PRO117E, PRO39D, PRO51D, PRO51E, PRO58D, PRO72D, SER48D, SER48E, THR50D, THR50E, THR74D, THR82E, THR94D, THR94E, THR97D, THR97E, TRP68D, TYR108E, TYR70D, VAL114E, VAL42D, VAL43D, VAL43E, VAL56D, VAL62D, VAL71D, VAL73D, VAL81E, VAL91E, VAL95D, VAL95E
• D-F: ALA49D, ALA49F, ALA55F, ALA59F, ALA9D, ARG4D, ARG4F, ARG63F, ARG7D, ARG90D, ASP102D, ASP15F, ASP41F, ASP52F, ASP80D, CYS75D, CYS75F, CYS88D, GLN101D, GLN103D, GLN44D, GLN44F, GLN69F, GLN77D, GLN77F, GLN96D, GLN96F, GLU17F, GLU40F, GLU78D, GLU78F, GLY5D, GLY67F, GLY83D, GLY84D, GLY8D, HIS106D, HIS54F, ILE104D, ILE20F, ILE3D, ILE3F, ILE6D, ILE89F, LEU115D, LEU46D, LEU46F, LEU47D, LEU47F, LEU53F, LEU85D, LYS38F, LYS60F, MET2D, MET2F, MET45D, MET45F, MET76D, MET76F, MET79D, MET79F, MET92D, MET92F, MET93D, PHE57F, PRO100D, PRO39F, PRO51D, PRO51F, PRO58F, PRO72F, SER48D, SER48F, THR50D, THR50F, THR74F, THR82D, THR94D, THR94F, THR97D, THR97F, TRP68F, TYR108D, TYR70F, VAL42F, VAL43D, VAL43F, VAL56F, VAL71F, VAL73F, VAL81D, VAL91D, VAL95D, VAL95F
• E-F: ALA49E, ALA49F, ALA55E, ALA59E, ALA9F, ARG105F, ARG116F, ARG4F, ARG63E, ARG7F, ARG90F, ASP102F, ASP118F, ASP15E, ASP41E, ASP52E, ASP80F, CYS75E, CYS75F, CYS88E, CYS88F, GLN101F, GLN103F, GLN44E, GLN44F, GLN69E, GLN77E, GLN77F, GLN96E, GLN96F, GLU17E, GLU40E, GLU78E, GLU78F, GLY5F, GLY67E, GLY83F, GLY84F, GLY8F, HIS106F, HIS54E, ILE104F, ILE20E, ILE3E, ILE3F, ILE6F, ILE89E, LEU115F, LEU119F, LEU46E, LEU46F, LEU47E, LEU47F, LEU53E, LEU85F, LYS38E, LYS60E, LYS86F, MET2E, MET2F, MET45E, MET45F, MET76E, MET76F, MET79E, MET79F, MET92E, MET92F, MET93F, PHE57E, PRO100F, PRO117F, PRO39E, PRO51E, PRO51F, PRO58E, PRO72E, SER48E, SER48F, THR50E, THR50F, THR74E, THR82F, THR94E, THR94F, THR97E, THR97F, TRP68E, TYR108F, TYR70E, VAL114F, VAL42E, VAL43E, VAL43F, VAL56E, VAL62E, VAL71E, VAL73E, VAL81F, VAL91F, VAL95E, VAL95F
• E-J: ARG14E, ASP102J, GLN103J
• G-H: ALA49G, ALA55G, ALA59G, ALA9H, ARG116H, ARG4G, ARG4H, ARG63G, ARG7H, ARG90H, ASP102H, ASP15G, ASP41G, ASP52G, ASP80H, CYS75G, CYS88H, GLN101H, GLN103H, GLN44G, GLN44H, GLN69G, GLN77G, GLN77H, GLN96G, GLN96H, GLU17G, GLU40G, GLU78G, GLU78H, GLY5H, GLY67G, GLY83H, GLY84H, GLY8H, HIS106H, HIS54G, ILE104H, ILE20G, ILE3G, ILE3H, ILE6H, ILE89G, LEU115H, LEU46G, LEU46H, LEU47G, LEU47H, LEU53G, LEU85H, LYS38G, LYS60G, MET2G, MET2H, MET45G, MET45H, MET76G, MET76H, MET79G, MET79H, MET92G, MET92H, MET93H, PHE57G, PRO100H, PRO117H, PRO39G, PRO51G, PRO51H, PRO58G, PRO72G, SER48G, SER48H, THR50G, THR50H, THR74G, THR82H, THR94G, THR94H, THR97G, THR97H, TRP68G, TYR108H, TYR70G, VAL42G, VAL43G, VAL43H, VAL56G, VAL62G, VAL71G, VAL73G, VAL81H, VAL91H, VAL95G, VAL95H
• G-I: ALA49G, ALA49I, ALA55I, ALA59I, ALA9G, ARG116G, ARG4G, ARG63I, ARG7G, ARG90G, ASP102G, ASP15I, ASP41I, ASP52I, ASP80G, CYS75I, CYS88G, GLN101G, GLN103G, GLN44G, GLN44I, GLN69I, GLN77G, GLN77I, GLN96G, GLN96I, GLU17I, GLU40I, GLU78G, GLU78I, GLY5G, GLY67I, GLY83G, GLY84G, GLY8G, HIS106G, HIS54I, ILE104G, ILE20I, ILE3G, ILE3I, ILE6G, ILE89I, LEU115G, LEU46G, LEU46I, LEU47G, LEU47I, LEU53I, LEU85G, LYS38I, LYS60I, LYS86G, MET2G, MET2I, MET45G, MET45I, MET76G, MET76I, MET79G, MET92G, MET92I, MET93G, PHE57I, PRO100G, PRO39I, PRO51G, PRO51I, PRO58I, PRO72I, SER48G, SER48I, THR50G, THR50I, THR74I, THR82G, THR94G, THR94I, THR97G, TRP68I, TYR108G, TYR70I, VAL42I, VAL43G, VAL43I, VAL56I, VAL62I, VAL71I, VAL73I, VAL81G, VAL91G, VAL95G, VAL95I
• H-I: ALA49H, ALA49I, ALA55H, ALA59H, ALA9I, ARG105I, ARG4I, ARG63H, ARG7I, ARG90I, ASP102I, ASP15H, ASP41H, ASP52H, ASP80I, CYS75H, CYS75I, CYS88I, GLN101I, GLN103I, GLN44H, GLN44I, GLN69H, GLN77H, GLN77I, GLN96H, GLN96I, GLU17H, GLU40H, GLU78H, GLU78I, GLY5I, GLY67H, GLY83I, GLY84I, GLY8I, HIS106I, HIS54H, ILE104I, ILE20H, ILE3H, ILE3I, ILE6I, ILE89H, LEU115I, LEU46H, LEU46I, LEU47H, LEU47I, LEU53H, LEU85I, LYS38H, LYS60H, LYS86I, MET2H, MET2I, MET45H, MET45I, MET76H, MET76I, MET79H, MET79I, MET92H, MET92I, MET93H, MET93I, PHE57H, PRO100I, PRO39H, PRO51H, PRO51I, PRO58H, PRO72H, SER48H, SER48I, THR50H, THR50I, THR74H, THR82I, THR94H, THR94I, THR97H, THR97I, TRP68H, TYR108I, TYR70H, VAL114I, VAL42H, VAL43H, VAL43I, VAL56H, VAL71H, VAL73H, VAL81I, VAL91I, VAL95H, VAL95I
• I-K: ARG14K, ARG63I, GLN22I, GLN26I, GLN69I, GLU110K, GLU13K, GLU18I, GLU29I, GLU64I, GLY67I, LEU109K, LEU21I, LEU65I, LYS111K, LYS23I, LYS23K, LYS25I, LYS30K, LYS38I, LYS87K, PRO117K, SER66I, THR11K, TYR108K, VAL113K, VAL114K
• J-K: ALA49J, ALA49K, ALA55J, ALA59J, ALA9K, ARG116K, ARG4K, ARG63J, ARG7K, ARG90K, ASP102K, ASP118K, ASP15J, ASP41J, ASP52J, ASP80J, ASP80K, CYS75J, CYS75K, CYS88J, CYS88K, GLN101K, GLN103K, GLN44J, GLN44K, GLN69J, GLN77J, GLN77K, GLN96J, GLN96K, GLU17J, GLU40J, GLU78J, GLU78K, GLY5K, GLY67J, GLY83K, GLY84K, GLY8K, HIS106K, HIS54J, ILE104K, ILE20J, ILE3J, ILE3K, ILE6K, ILE89J, LEU115K, LEU46J, LEU46K, LEU47J, LEU47K, LEU53J, LEU85K, LYS38J, LYS60J, LYS86K, MET2J, MET2K, MET45J, MET45K, MET76J, MET76K, MET79J, MET79K, MET92J, MET92K, MET93K, PHE57J, PRO100K, PRO117K, PRO39J, PRO51J, PRO51K, PRO58J, PRO72J, SER48J, SER48K, THR50J, THR50K, THR74J, THR82K, THR94J, THR94K, THR97J, THR97K, TRP68J, TYR108K, TYR70J, VAL42J, VAL43J, VAL43K, VAL56J, VAL62J, VAL71J, VAL73J, VAL81K, VAL91K, VAL95J, VAL95K
• J-L: ALA49J, ALA49L, ALA55L, ALA59L, ALA9J, ARG105J, ARG116J, ARG4J, ARG63L, ARG7J, ARG90J, ASP102J, ASP118J, ASP15L, ASP41L, ASP52L, ASP80J, CYS75L, CYS88J, GLN101J, GLN103J, GLN44J, GLN44L, GLN69L, GLN77J, GLN77L, GLN96J, GLN96L, GLU17L, GLU40L, GLU78J, GLU78L, GLY5J, GLY67L, GLY83J, GLY84J, GLY8J, HIS106J, HIS54L, ILE104J, ILE20L, ILE3J, ILE3L, ILE6J, ILE89L, LEU115J, LEU46J, LEU46L, LEU47J, LEU47L, LEU53L, LEU85J, LYS38L, LYS60L, LYS86J, MET2J, MET2L, MET45J, MET45L, MET76J, MET76L, MET79J, MET79L, MET92J, MET92L, MET93J, PHE57L, PRO100J, PRO117J, PRO39L, PRO51J, PRO51L, PRO58L, PRO72L, SER48J, SER48L, THR50J, THR50L, THR74L, THR82J, THR94J, THR94L, THR97J, THR97L, TRP68L, TYR108J, TYR70L, VAL42L, VAL43J, VAL43L, VAL56L, VAL62L, VAL71L, VAL73L, VAL81J, VAL91J, VAL95J, VAL95L
• K-L: ALA49K, ALA49L, ALA55K, ALA59K, ALA9L, ARG105L, ARG4K, ARG4L, ARG63K, ARG7L, ARG90L, ASP102L, ASP15K, ASP41K, ASP52K, ASP80L, CYS75K, CYS88L, GLN101L, GLN103L, GLN44K, GLN44L, GLN69K, GLN77K, GLN77L, GLN96K, GLN96L, GLU17K, GLU40K, GLU78K, GLU78L, GLY5L, GLY67K, GLY83L, GLY84L, GLY8L, HIS106L, HIS54K, ILE104L, ILE20K, ILE3K, ILE3L, ILE6L, ILE89K, LEU115L, LEU46K, LEU46L, LEU47K, LEU47L, LEU53K, LEU85L, LYS38K, LYS60K, LYS86L, MET2K, MET2L, MET45K, MET45L, MET76K, MET76L, MET79K, MET79L, MET92K, MET92L, MET93L, PHE57K, PRO100L, PRO39K, PRO51K, PRO51L, PRO58K, PRO72K, SER48K, SER48L, THR50K, THR50L, THR74K, THR82L, THR94K, THR94L, THR97K, THR97L, TRP68K, TYR108L, TYR70K, VAL42K, VAL43K, VAL43L, VAL56K, VAL71K, VAL73K, VAL81L, VAL91L, VAL95K, VAL95L