3K1S

crystal structure of the pts cellobiose specific enzyme iia from bacillus anthracis

• Total interactions analyzed: 36
• Total true interactions: 18
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 52
  • Norm. En. per Res.: -3.4437
• Hub Node: B(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	-60.2433	-32.2079	-183.988	-276.4392	93	16	9	9589	4	24	30
A-C	-37.5062	4.3847	-192.166	-225.2875	95	8	6	9418	2	23	30
A-D	0.0	0.0	-0.0023	-0.0023	2	0	0	1	0	2	2
A-E	-12.0708	-49.9992	-117.003	-179.073	52	5	1	4523	3	19	27
B-C	-50.0175	-16.5329	-189.083	-255.6334	92	15	7	8877	4	25	29
B-D	-22.8817	-26.3476	-77.0241	-126.2535	51	4	1	3091	4	22	20
B-E	0.0	0.0	-28.4052	-28.4052	26	0	1	1405	0	0	1
B-G	0.0	0.0	-0.1846	-0.1846	4	0	0	55	0	5	4
B-I	-13.8759	-44.5411	-62.4209	-120.8379	49	9	1	3445	4	15	22
C-G	-4.4989	-38.9628	-66.3706	-109.8323	50	7	1	3857	2	17	22
C-I	0.0	0.0	-52.4774	-52.4774	33	4	1	2301	0	0	1
D-E	-63.4817	-37.2199	-185.328	-286.0296	94	18	7	9060	5	23	32
D-F	-31.1609	-40.9077	-190.579	-262.6476	94	18	7	9271	5	25	30
D-I	0.0	3.0601	-11.7945	-8.7344	9	0	0	674	1	7	7
E-F	-57.6665	-26.3745	-200.629	-284.6699	94	10	8	8987	4	20	31
G-H	-54.9966	-20.5443	-188.096	-263.6369	91	16	7	8755	3	24	28
G-I	-42.8245	-26.8199	-187.666	-257.3104	91	9	5	8954	4	22	29
H-I	-39.1383	-44.2954	-166.083	-249.5167	87	9	7	8171	5	25	30

Interface residues

• A-B: ALA104B, ALA23B, ALA30B, ALA64A, ALA78A, ALA78B, ALA85A, ALA85B, ALA92A, ALA92B, ALA93A, ALA93B, ARG20B, ASN84A, ASN84B, ASP80A, ASP80B, ASP97A, GLN28B, GLN32B, GLN56A, GLN61A, GLN79A, GLN79B, GLU103B, GLU25B, GLU58A, GLU63A, GLU67A, GLU70A, GLU70B, GLU90A, GLU90B, GLU94A, GLU94B, GLY106B, GLY33B, HIS53A, HIS77A, HIS77B, HIS81A, HIS81B, ILE13B, ILE60A, ILE71A, ILE71B, ILE76A, ILE76B, ILE86A, ILE8A, ILE96A, ILE96B, LEU102A, LEU102B, LEU12A, LEU27A, LEU27B, LEU59A, LEU74B, LEU75A, LEU75B, LEU82A, LEU91A, LEU91B, LEU98A, LEU98B, LYS100A, LYS100B, LYS101A, LYS101B, LYS105A, LYS105B, LYS31B, LYS68A, LYS89A, LYS89B, PHE55A, PHE95A, PHE95B, PRO9A, SER21B, SER62A, SER72A, SER72B, THR69A, THR87A, THR87B, TYR99A, TYR99B, VAL73A, VAL73B, VAL88A, VAL88B
• A-C: ALA0A, ALA23A, ALA30A, ALA64C, ALA78A, ALA78C, ALA85A, ALA92A, ALA92C, ALA93C, ARG20A, ARG20C, ARG65C, ASN-1A, ASN84A, ASN84C, ASP80A, ASP80C, ASP97C, GLN28A, GLN32A, GLN56C, GLN61C, GLN79A, GLN79C, GLU103A, GLU58C, GLU63C, GLU67C, GLU6A, GLU70A, GLU70C, GLU90A, GLU90C, GLU94A, GLU94C, GLY106A, GLY33A, GLY66C, HIS53C, HIS77A, HIS77C, HIS81A, HIS81C, ILE13A, ILE60C, ILE71A, ILE71C, ILE76A, ILE76C, ILE86C, ILE96A, ILE96C, LEU102A, LEU102C, LEU12C, LEU27A, LEU27C, LEU59C, LEU74A, LEU75A, LEU75C, LEU82C, LEU91A, LEU91C, LEU98A, LEU98C, LYS100A, LYS101A, LYS101C, LYS105A, LYS105C, LYS31A, LYS68A, LYS68C, LYS89A, PHE10A, PHE55C, PHE95A, PHE95C, PRO9A, SER-2A, SER62C, SER72A, SER72C, THR57C, THR69C, THR87A, THR87C, TYR99A, TYR99C, VAL73A, VAL73C, VAL88A, VAL88C
• A-D: GLU90A, LYS46D
• A-E: ALA19E, ALA23E, ALA26E, ALA38E, ALA41E, ALA45E, ALA48E, ALA52E, ALA64A, ARG20E, ARG65A, ASN15E, ASN18E, ASN50A, ASN50E, GLN11E, GLN28E, GLN32E, GLN56A, GLN61A, GLU25E, GLU37E, GLU40E, GLU47A, GLU47E, GLU51A, GLU51E, GLU58A, GLU63A, GLY17E, GLY66A, HIS53A, HIS54A, ILE49E, ILE60A, LEU12E, LEU14E, LEU27E, LEU59A, LYS31E, LYS34E, LYS44E, LYS46A, PHE22E, PHE29E, PHE55A, PHE55E, SER16E, SER21E, SER62A, THR57A, VAL43A
• B-C: ALA23C, ALA30C, ALA64B, ALA78B, ALA78C, ALA85B, ALA85C, ALA92B, ALA92C, ALA93B, ALA93C, ARG20B, ARG20C, ASN84B, ASN84C, ASP80B, ASP80C, ASP97B, GLN28C, GLN32C, GLN56B, GLN61B, GLN79B, GLN79C, GLU103C, GLU25C, GLU58B, GLU63B, GLU6C, GLU70B, GLU70C, GLU90B, GLU90C, GLU94B, GLU94C, GLY106C, GLY33C, HIS53B, HIS77B, HIS77C, HIS81B, HIS81C, ILE13C, ILE60B, ILE71B, ILE71C, ILE76B, ILE76C, ILE86B, ILE8B, ILE96B, LEU102B, LEU102C, LEU12B, LEU27B, LEU27C, LEU59B, LEU74C, LEU75B, LEU75C, LEU82B, LEU91B, LEU91C, LEU98B, LEU98C, LYS100B, LYS100C, LYS101B, LYS101C, LYS105B, LYS105C, LYS31C, LYS68B, LYS89B, LYS89C, PHE10C, PHE95B, PHE95C, SER21C, SER62B, SER72B, SER72C, THR57B, THR69B, THR87B, THR87C, TYR99B, TYR99C, VAL73B, VAL73C, VAL88B, VAL88C
• B-D: ALA19B, ALA23B, ALA26B, ALA41B, ALA45B, ALA48B, ALA48D, ALA52D, ALA64D, ARG20B, ARG65D, ASN15B, ASN18B, ASN50D, GLN11B, GLN28B, GLN32B, GLN56D, GLN61D, GLN7B, GLU25B, GLU47B, GLU47D, GLU51B, GLU51D, GLU58D, GLU63D, GLY17B, HIS53D, HIS54B, HIS54D, ILE13B, ILE49D, ILE60D, LEU14B, LEU59D, LYS34B, LYS44B, LYS44D, LYS46D, PHE10B, PHE22B, PHE29B, PHE55B, PHE55D, SER16B, SER21B, SER62D, THR4B, THR57D, VAL43D
• B-E: ALA78E, ASN18E, GLN11B, GLN11E, GLN7B, GLN7E, GLU6B, GLU6E, HIS77B, HIS77E, HIS81E, ILE13B, ILE13E, ILE8B, LEU14B, LEU14E, LEU74B, LEU74E, PHE10B, PHE10E, PRO9B, PRO9E, THR3B, THR3E, THR4B, THR4E
• B-G: LYS46B, LYS46G, LYS89B, LYS89G
• B-I: ALA19I, ALA23I, ALA41I, ALA45I, ALA48I, ALA52I, ALA5B, ALA64B, ARG20I, ARG65B, ASN15I, ASN18I, ASN50B, ASN50I, GLN11I, GLN28I, GLN32I, GLN56B, GLN61B, GLU25I, GLU37I, GLU40I, GLU47B, GLU47I, GLU51B, GLU51I, GLU58B, GLU63B, GLU67B, GLY17I, GLY66B, HIS53B, HIS54B, ILE49I, ILE60B, ILE8B, LEU14I, LEU59B, LYS34I, LYS44I, PHE22I, PHE29I, PHE55B, PHE55I, SER16I, SER21I, SER62B, THR4B, THR57B
• C-G: ALA19C, ALA23C, ALA26C, ALA41C, ALA45C, ALA48C, ALA52C, ALA64G, ARG20C, ARG65G, ASN15C, ASN18C, ASN50C, ASN50G, GLN11C, GLN28C, GLN32C, GLN56G, GLN61G, GLU25C, GLU37C, GLU40C, GLU47C, GLU47G, GLU51C, GLU51G, GLU58G, GLU63G, GLU67G, GLY17C, GLY66G, HIS53G, HIS54G, ILE49C, ILE60G, ILE8G, LEU14C, LEU59G, LYS34C, LYS44C, PHE22C, PHE29C, PHE55C, PHE55G, SER16C, SER21C, SER62G, THR4G, THR57G, VAL43C
• C-I: ALA5C, ALA5I, ASN15C, ASN15I, ASN18C, ASN18I, GLN11C, GLN11I, GLN7C, GLN7I, GLU6C, GLU6I, HIS77C, HIS77I, ILE13C, ILE13I, ILE8C, ILE8I, LEU12C, LEU12I, LEU14C, LEU14I, LEU74C, LEU74I, PHE10C, PHE10I, PRO9C, PRO9I, THR3C, THR3I, THR4C, THR4I, VAL73C
• D-E: ALA104E, ALA23E, ALA30E, ALA64D, ALA78D, ALA78E, ALA85E, ALA92D, ALA92E, ALA93D, ARG20E, ASN84D, ASN84E, ASP80D, ASP80E, ASP97D, GLN28E, GLN32E, GLN56D, GLN61D, GLN79D, GLN79E, GLU103E, GLU58D, GLU63D, GLU67D, GLU6E, GLU70D, GLU70E, GLU90D, GLU90E, GLU94D, GLU94E, GLY106E, GLY33E, HIS53D, HIS77D, HIS77E, HIS81D, HIS81E, ILE13E, ILE49D, ILE60D, ILE71D, ILE71E, ILE76D, ILE76E, ILE86D, ILE8D, ILE96D, ILE96E, LEU102D, LEU102E, LEU12D, LEU27D, LEU27E, LEU59D, LEU74E, LEU75D, LEU75E, LEU82D, LEU91D, LEU91E, LEU98D, LEU98E, LYS100D, LYS100E, LYS101D, LYS101E, LYS105D, LYS105E, LYS31E, LYS68D, LYS89D, LYS89E, PHE10E, PHE55D, PHE95D, PHE95E, PRO9D, SER21E, SER62D, SER72D, SER72E, THR57D, THR69D, THR87D, THR87E, TYR99D, TYR99E, VAL73D, VAL73E, VAL88D, VAL88E
• D-F: ALA0D, ALA23D, ALA30D, ALA64F, ALA78D, ALA78F, ALA85D, ALA92D, ALA92F, ALA93F, ARG20D, ARG65F, ASN-1D, ASN84D, ASN84F, ASP80D, ASP80F, ASP97D, ASP97F, GLN28D, GLN32D, GLN56F, GLN61F, GLN79D, GLN79F, GLU103D, GLU58F, GLU63F, GLU67F, GLU6D, GLU70D, GLU70F, GLU90D, GLU90F, GLU94D, GLU94F, GLY106D, GLY106F, GLY33D, GLY66F, HIS53F, HIS77D, HIS77F, HIS81D, HIS81F, ILE13D, ILE60F, ILE71D, ILE71F, ILE76D, ILE76F, ILE86F, ILE96D, ILE96F, LEU102D, LEU102F, LEU27D, LEU27F, LEU59F, LEU74D, LEU75D, LEU75F, LEU82F, LEU91D, LEU91F, LEU98D, LEU98F, LYS100D, LYS101D, LYS101F, LYS105D, LYS105F, LYS31D, LYS68F, LYS89D, PHE10D, PHE55F, PHE95D, PHE95F, SER-2D, SER62F, SER72D, SER72F, THR3D, THR57F, THR69F, THR87D, THR87F, TYR99D, TYR99F, VAL73D, VAL73F, VAL88D, VAL88F
• D-I: ARG65D, GLN32I, GLN61D, GLU37I, GLU67D, GLY66D, LYS34I, PHE29I, SER62D
• E-F: ALA104F, ALA23F, ALA30F, ALA64E, ALA78E, ALA78F, ALA85E, ALA85F, ALA92E, ALA92F, ALA93E, ALA93F, ARG20F, ASN84E, ASN84F, ASP80E, ASP80F, ASP97E, GLN28F, GLN32F, GLN56E, GLN61E, GLN79E, GLN79F, GLU103F, GLU25F, GLU58E, GLU63E, GLU6F, GLU70E, GLU70F, GLU90E, GLU90F, GLU94E, GLU94F, GLY106F, GLY33F, HIS53E, HIS77E, HIS77F, HIS81E, HIS81F, ILE13F, ILE60E, ILE71E, ILE71F, ILE76E, ILE76F, ILE86E, ILE86F, ILE8E, ILE96E, ILE96F, LEU102E, LEU102F, LEU12E, LEU27E, LEU27F, LEU59E, LEU74F, LEU75E, LEU75F, LEU82E, LEU91E, LEU91F, LEU98E, LEU98F, LYS100F, LYS101E, LYS101F, LYS105E, LYS105F, LYS31F, LYS68E, LYS89E, LYS89F, PHE10F, PHE55E, PHE95E, PHE95F, SER21F, SER62E, SER72E, SER72F, THR57E, THR69E, THR87E, THR87F, TYR99E, TYR99F, VAL73E, VAL73F, VAL88E, VAL88F
• G-H: ALA23G, ALA30G, ALA64H, ALA78G, ALA78H, ALA85G, ALA92G, ALA92H, ALA93H, ARG20G, ASN84G, ASN84H, ASP80G, ASP80H, ASP97H, GLN28G, GLN32G, GLN56H, GLN61H, GLN79G, GLN79H, GLU103G, GLU25G, GLU58H, GLU63H, GLU67H, GLU70G, GLU70H, GLU90G, GLU90H, GLU94G, GLU94H, GLY106G, GLY106H, GLY33G, HIS53H, HIS77G, HIS77H, HIS81G, HIS81H, ILE13G, ILE60H, ILE71G, ILE71H, ILE76G, ILE76H, ILE86H, ILE8H, ILE96G, ILE96H, LEU102G, LEU102H, LEU12H, LEU27G, LEU27H, LEU59H, LEU74G, LEU75G, LEU75H, LEU82H, LEU91G, LEU91H, LEU98G, LEU98H, LYS100G, LYS100H, LYS101G, LYS101H, LYS105G, LYS105H, LYS31G, LYS68H, LYS89G, PHE10G, PHE55H, PHE95G, PHE95H, SER21G, SER62H, SER72G, SER72H, THR57H, THR69H, THR87G, THR87H, TYR99G, TYR99H, VAL73G, VAL73H, VAL88G, VAL88H
• G-I: ALA23I, ALA30I, ALA64G, ALA78G, ALA78I, ALA85G, ALA85I, ALA92G, ALA92I, ALA93G, ALA93I, ARG20I, ASN84G, ASN84I, ASP80G, ASP80I, ASP97G, GLN28I, GLN32I, GLN56G, GLN61G, GLN79G, GLN79I, GLU103I, GLU25I, GLU58G, GLU63G, GLU67G, GLU6I, GLU70G, GLU70I, GLU90G, GLU90I, GLU94G, GLU94I, GLY106I, GLY33I, HIS53G, HIS77G, HIS77I, HIS81G, HIS81I, ILE13I, ILE60G, ILE71G, ILE71I, ILE76G, ILE76I, ILE86G, ILE8G, ILE96G, ILE96I, LEU102G, LEU102I, LEU12G, LEU27G, LEU27I, LEU59G, LEU74I, LEU75G, LEU75I, LEU82G, LEU91G, LEU91I, LEU98G, LEU98I, LYS101G, LYS101I, LYS105G, LYS105I, LYS31I, LYS68G, LYS89G, LYS89I, PHE10I, PHE95G, PHE95I, PRO9I, SER21I, SER62G, SER72G, SER72I, THR69G, THR87G, THR87I, TYR99G, TYR99I, VAL73G, VAL73I, VAL88G, VAL88I
• H-I: ALA23H, ALA30H, ALA64I, ALA78H, ALA78I, ALA85H, ALA92H, ALA92I, ALA93I, ARG20H, ASN84H, ASN84I, ASP80H, ASP80I, ASP97H, ASP97I, GLN28H, GLN32H, GLN56I, GLN61I, GLN79H, GLN79I, GLU103H, GLU58I, GLU63I, GLU67I, GLU70H, GLU70I, GLU90H, GLU90I, GLU94H, GLU94I, GLY106H, GLY106I, GLY33H, HIS53I, HIS77H, HIS77I, HIS81H, HIS81I, ILE13H, ILE60I, ILE71H, ILE71I, ILE76H, ILE76I, ILE86I, ILE96H, ILE96I, LEU102H, LEU102I, LEU27H, LEU27I, LEU59I, LEU74H, LEU75H, LEU75I, LEU82I, LEU91H, LEU91I, LEU98H, LEU98I, LYS100H, LYS100I, LYS101I, LYS105H, LYS105I, LYS31H, LYS68I, LYS89H, PHE10H, PHE95H, PHE95I, SER21H, SER62I, SER72H, SER72I, THR57I, THR69I, THR87H, THR87I, TYR99H, TYR99I, VAL73H, VAL73I, VAL88H, VAL88I