3CTL

crystal structure of d-allulose 6-phosphate 3-epimerase from escherichia coli k12 complexed with d-glucitol 6- phosphate and magnesium

• Total interactions analyzed: 15
• Total true interactions: 12
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 107
  • Norm. En. per Res.: -3.8723
• Hub Node: A(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-B	0.0	0.0	-6.1915	-6.1915	6	0	0	252	0	2	2
A-C	-41.5736	-39.968	-326.077	-407.6186	107	13	8	13418	8	28	15
A-E	-18.0115	-23.5574	-164.624	-206.1929	65	8	1	6339	2	23	17
A-F	-18.4902	-23.4269	-159.901	-201.8181	65	11	1	6386	2	23	16
B-C	-18.3831	-22.9528	-161.327	-202.663	62	7	1	6248	2	23	17
B-D	-19.7928	-23.9928	-171.769	-215.5545	65	9	1	6593	4	23	17
B-E	-47.8686	-38.1245	-328.344	-414.3371	107	17	8	13513	8	28	15
C-D	-15.0075	-23.102	-155.923	-194.0325	63	10	1	6229	2	22	16
C-F	0.0	0.0	-7.1855	-7.1855	6	1	0	263	0	2	2
D-E	0.0	0.0	-7.2521	-7.2521	6	1	0	264	0	2	2
D-F	-37.2256	-37.3303	-326.523	-401.0789	107	11	8	13490	8	27	15
E-F	-18.7357	-23.4521	-168.071	-210.2588	66	10	1	6478	2	23	16

Interface residues

• A-B: ARG68A, ARG68B, ASP71A, ASP71B, GLN70A, GLN70B
• A-C: ALA56A, ALA56C, ARG68A, ARG68C, ARG78C, ASN41A, ASN41C, ASP11A, ASP11C, ASP32A, ASP32C, ASP35A, ASP35C, ASP71A, ASP71C, CYS9A, CYS9C, GLN18A, GLN18C, GLN51A, GLN51C, GLN75A, GLN75C, GLU17A, GLU17C, GLU204A, GLU204C, GLU20A, GLU20C, GLY140A, GLY140C, GLY36A, GLY36C, HIS37A, HIS37C, ILE19A, ILE19C, ILE33A, ILE33C, LEU12A, LEU12C, LEU13A, LEU13C, LEU42A, LEU42C, LEU44A, LEU44C, LEU55A, LEU55C, LEU64A, LEU64C, LEU76A, LEU76C, LEU7A, LEU7C, LYS14A, LYS14C, LYS16A, LYS16C, LYS53A, LYS53C, LYS54A, LYS54C, MET10A, MET10C, MET34A, MET34C, MET65A, MET65C, MET8A, MET8C, PHE141A, PHE141C, PHE15A, PHE15C, PHE38A, PHE38C, PHE47A, PHE47C, PHE48A, PHE48C, PRO40A, PRO40C, PRO46A, PRO46C, SER45A, SER45C, SER50A, SER50C, SER6A, SER6C, THR196A, THR196C, THR43A, THR43C, THR67A, THR67C, TYR72A, TYR72C, VAL39A, VAL39C, VAL49A, VAL49C, VAL52A, VAL52C, VAL66A, VAL66C
• A-E: ALA121A, ALA121E, ALA155E, ALA95A, ARG104A, ARG68A, ARG97A, ASN114E, ASN41E, ASN92A, ASP100A, ASP138E, ASP152E, GLN144E, GLN70A, GLN94A, GLU116E, GLU120A, GLU120E, GLU149E, GLU156E, GLU89E, GLY140E, GLY36E, GLY93A, HIS127A, HIS37E, HIS87E, ILE126A, ILE147E, ILE91A, ILE99A, LEU113E, LEU151E, LEU154E, LEU157E, LEU98A, LYS123A, LYS128A, LYS153E, MET122A, MET135E, MET150E, PHE141E, PHE146E, PHE38E, PHE96A, PRO115E, PRO118A, PRO118E, PRO139E, PRO145E, PRO148E, PRO40E, PRO88A, PRO88E, THR117E, THR90A, TRP160E, TYR124A, TYR125A, VAL119E, VAL134E, VAL137E, VAL39E
• A-F: ALA121A, ALA121F, ALA155A, ALA95F, ARG104F, ARG68F, ARG97F, ASN114A, ASN41A, ASN92F, ASP100F, ASP138A, ASP152A, GLN144A, GLN70F, GLN94F, GLU116A, GLU120A, GLU120F, GLU149A, GLU156A, GLU89A, GLY140A, GLY36A, GLY93F, HIS127F, HIS37A, HIS87A, ILE126F, ILE147A, ILE91F, ILE99F, LEU113A, LEU151A, LEU154A, LEU157A, LEU98F, LYS123F, LYS128F, LYS153A, MET122F, MET135A, MET150A, PHE141A, PHE146A, PHE38A, PHE96F, PRO115A, PRO118A, PRO118F, PRO139A, PRO145A, PRO148A, PRO40A, PRO88A, PRO88F, THR117A, THR90F, TRP160A, TYR124F, TYR125F, VAL119A, VAL134A, VAL137A, VAL39A
• B-C: ALA121B, ALA121C, ALA95B, ARG104B, ARG68B, ARG97B, ASN114C, ASN41C, ASN92B, ASP100B, ASP138C, ASP152C, GLN144C, GLN70B, GLN94B, GLU116C, GLU120B, GLU120C, GLU149C, GLU156C, GLU89C, GLY140C, GLY36C, GLY93B, HIS127B, HIS37C, HIS87C, ILE126B, ILE147C, ILE91B, ILE99B, LEU113C, LEU151C, LEU154C, LEU98B, LYS123B, LYS128B, LYS153C, MET122B, MET135C, MET150C, PHE141C, PHE146C, PHE38C, PHE96B, PRO115C, PRO118B, PRO118C, PRO139C, PRO145C, PRO148C, PRO40C, PRO88B, PRO88C, THR117C, THR90B, TRP160C, TYR124B, TYR125B, VAL119C, VAL137C, VAL39C
• B-D: ALA121B, ALA121D, ALA95D, ARG68D, ARG97D, ASN114B, ASN41B, ASN92D, ASP100D, ASP138B, ASP152B, GLN144B, GLN70D, GLN94D, GLU116B, GLU120B, GLU120D, GLU149B, GLU156B, GLU89B, GLU89D, GLY140B, GLY36B, GLY93D, HIS127D, HIS37B, HIS87B, ILE126D, ILE147B, ILE91D, ILE99D, LEU113B, LEU151B, LEU154B, LEU157B, LEU98D, LYS123D, LYS128D, LYS153B, MET122D, MET135B, MET150B, PHE141B, PHE146B, PHE38B, PHE96D, PRO115B, PRO118B, PRO118D, PRO139B, PRO145B, PRO148B, PRO40B, PRO88B, PRO88D, THR117B, THR136B, THR90D, TRP160B, TYR124D, TYR125D, VAL119B, VAL134B, VAL137B, VAL39B
• B-E: ALA56B, ALA56E, ARG68B, ARG68E, ARG78B, ASN41B, ASN41E, ASP11B, ASP11E, ASP32B, ASP32E, ASP35B, ASP35E, ASP71B, ASP71E, CYS9B, CYS9E, GLN18B, GLN18E, GLN51B, GLN51E, GLN75B, GLN75E, GLU17B, GLU17E, GLU204B, GLU204E, GLU20B, GLU20E, GLY140B, GLY140E, GLY36B, GLY36E, HIS37B, HIS37E, ILE19B, ILE19E, ILE33B, ILE33E, LEU12B, LEU12E, LEU13B, LEU13E, LEU42B, LEU42E, LEU44B, LEU44E, LEU55B, LEU55E, LEU64B, LEU64E, LEU76B, LEU76E, LEU7B, LEU7E, LYS14B, LYS14E, LYS16B, LYS16E, LYS53B, LYS53E, LYS54B, LYS54E, MET10B, MET10E, MET34B, MET34E, MET65B, MET65E, MET8B, MET8E, PHE141B, PHE141E, PHE15B, PHE15E, PHE38B, PHE38E, PHE47B, PHE47E, PHE48B, PHE48E, PRO40B, PRO40E, PRO46B, PRO46E, SER45B, SER45E, SER50B, SER50E, SER6B, SER6E, THR196B, THR196E, THR43B, THR43E, THR67B, THR67E, TYR72B, TYR72E, VAL39B, VAL39E, VAL49B, VAL49E, VAL52B, VAL52E, VAL66B, VAL66E
• C-D: ALA121C, ALA121D, ALA95C, ARG104C, ARG68C, ARG97C, ASN114D, ASN41D, ASN92C, ASP100C, ASP138D, ASP152D, GLN144D, GLN70C, GLN94C, GLU116D, GLU120C, GLU120D, GLU149D, GLU156D, GLU89D, GLY140D, GLY36D, GLY93C, HIS127C, HIS37D, HIS87D, ILE126C, ILE147D, ILE91C, ILE99C, LEU113D, LEU151D, LEU154D, LEU98C, LYS123C, LYS128C, LYS153D, MET122C, MET135D, MET150D, PHE141D, PHE146D, PHE38D, PHE96C, PRO115D, PRO118C, PRO118D, PRO139D, PRO145D, PRO148D, PRO40D, PRO88C, PRO88D, THR117D, THR90C, TRP160D, TYR124C, TYR125C, VAL119D, VAL134D, VAL137D, VAL39D
• C-F: ARG68C, ARG68F, ASP71C, ASP71F, GLN70C, GLN70F
• D-E: ARG68D, ARG68E, ASP71D, ASP71E, GLN70D, GLN70E
• D-F: ALA56D, ALA56F, ARG68D, ARG68F, ARG78F, ASN41D, ASN41F, ASP11D, ASP11F, ASP32D, ASP32F, ASP35D, ASP35F, ASP71D, ASP71F, CYS9D, CYS9F, GLN18D, GLN18F, GLN51D, GLN51F, GLN75D, GLN75F, GLU17D, GLU17F, GLU204D, GLU204F, GLU20D, GLU20F, GLY140D, GLY140F, GLY36D, GLY36F, HIS37D, HIS37F, ILE19D, ILE19F, ILE33D, ILE33F, LEU12D, LEU12F, LEU13D, LEU13F, LEU42D, LEU42F, LEU44D, LEU44F, LEU55D, LEU55F, LEU64D, LEU64F, LEU76D, LEU76F, LEU7D, LEU7F, LYS14D, LYS14F, LYS16D, LYS16F, LYS53D, LYS53F, LYS54D, LYS54F, MET10D, MET10F, MET34D, MET34F, MET65D, MET65F, MET8D, MET8F, PHE141D, PHE141F, PHE15D, PHE15F, PHE38D, PHE38F, PHE47D, PHE47F, PHE48D, PHE48F, PRO40D, PRO40F, PRO46D, PRO46F, SER45D, SER45F, SER50D, SER50F, SER6D, SER6F, THR196D, THR196F, THR43D, THR43F, THR67D, THR67F, TYR72D, TYR72F, VAL39D, VAL39F, VAL49D, VAL49F, VAL52D, VAL52F, VAL66D, VAL66F
• E-F: ALA121E, ALA121F, ALA155F, ALA95E, ARG104E, ARG68E, ARG97E, ASN114F, ASN41F, ASN92E, ASP100E, ASP138F, ASP152F, GLN144F, GLN70E, GLN94E, GLU116F, GLU120E, GLU120F, GLU149F, GLU156F, GLU89F, GLY140F, GLY36F, GLY93E, HIS127E, HIS37F, HIS87F, ILE126E, ILE147F, ILE91E, ILE99E, LEU113F, LEU151F, LEU154F, LEU157F, LEU98E, LYS123E, LYS128E, LYS153F, MET122E, MET135F, MET150F, PHE141F, PHE146F, PHE38F, PHE96E, PRO115F, PRO118E, PRO118F, PRO139F, PRO145F, PRO148F, PRO40F, PRO88E, PRO88F, THR117F, THR136F, THR90E, TRP160F, TYR124E, TYR125E, VAL119F, VAL134F, VAL137F, VAL39F