3QNA

crystal structure of a 6-pyruvoyltetrahydropterin synthase homologue from esherichia coli complexed sepiapterin

• Total interactions analyzed: 15
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 70
  • Norm. En. per Res.: -4.6376
• 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	-83.1455	-9.655	-203.163	-295.9635	71	10	1	7518	2	20	16
A-C	-90.0339	-14.9674	-201.493	-306.4943	69	10	1	7552	2	19	14
A-D	-47.9974	12.4061	-289.04	-324.6313	70	10	5	8674	2	52	59
A-E	0.0	0.0	-0.0007	-0.0007	4	0	0	2	0	5	2
B-C	-94.0145	-13.5886	-204.567	-312.17	70	13	2	7580	2	19	14
B-D	0.0	0.0	-0.0006	-0.0006	4	0	0	2	0	4	1
B-F	-40.8059	10.7218	-279.452	-309.5361	69	8	5	8621	2	52	60
C-D	0.0	0.0	-0.0032	-0.0032	2	0	0	4	0	0	0
C-E	-35.9291	8.3088	-282.366	-309.9863	72	8	5	8669	2	53	61
C-F	0.0	0.0	-0.0007	-0.0007	4	0	0	2	0	3	1
D-E	-75.7925	-14.3483	-203.056	-293.1968	71	11	1	7557	2	17	15
D-F	-91.849	-11.8331	-201.25	-304.9321	71	12	1	7533	2	21	16
E-F	-79.9424	-12.6862	-198.957	-291.5856	69	14	1	7566	2	17	15

Interface residues

• A-B: ALA113A, ALA26A, ALA55B, ALA88A, ARG118A, ARG118B, ARG37A, ARG37B, ASN81A, ASP45B, ASP53B, ASP8B, CYS111A, CYS115A, GLU109A, GLU39B, GLU43B, GLU56B, GLU85A, GLY114A, GLY119A, GLY42B, GLY49B, HIS15A, HIS19A, HIS24A, HIS32A, HIS47B, ILE116A, ILE40B, ILE51B, ILE52B, LEU17A, LEU38B, LEU57B, LEU5B, LEU87A, LYS108A, LYS25A, LYS58B, LYS7B, LYS89A, MET106A, MET35A, MET35B, PHE34A, PHE54B, PHE6B, PHE9B, PRO18A, PRO21A, PRO46B, PRO82A, SER2B, SER84A, THR10B, THR110A, THR112A, THR3B, THR41B, THR48B, THR4B, THR83A, TRP50B, TYR117A, VAL105A, VAL107A, VAL20A, VAL36B, VAL44B, VAL86A
• A-C: ALA113C, ALA26C, ALA55A, ALA88C, ARG118A, ARG118C, ARG37A, ARG37C, ASN81C, ASP45A, ASP53A, ASP8A, CYS111C, CYS115C, GLU109C, GLU39A, GLU43A, GLU56A, GLU85C, GLY114C, GLY119C, GLY42A, GLY49A, HIS15C, HIS19C, HIS24C, HIS47A, ILE116C, ILE40A, ILE51A, ILE52A, LEU17C, LEU38A, LEU57A, LEU5A, LEU87C, LYS108C, LYS25C, LYS58A, LYS7A, LYS89C, MET106C, MET35A, MET35C, PHE54A, PHE6A, PHE9A, PRO18C, PRO21C, PRO46A, PRO82C, SER2A, SER84C, THR10A, THR110C, THR112C, THR3A, THR41A, THR48A, THR4A, THR83C, TRP50A, TYR117C, VAL105C, VAL107C, VAL20C, VAL36A, VAL44A, VAL86C
• A-D: ALA13A, ALA13D, ALA14A, ALA14D, ALA26A, ALA26D, ARG16A, ARG16D, ARG28A, ARG28D, ARG67A, ARG67D, ASN74A, ASN74D, ASP69A, ASP69D, ASP75A, ASP75D, CYS111A, CYS111D, GLU109A, GLU109D, GLU12A, GLU12D, GLU66A, GLU66D, GLY27A, GLY27D, GLY31A, GLY31D, HIS15A, HIS15D, HIS24A, HIS24D, HIS30A, HIS30D, HIS32A, HIS32D, HIS70A, HIS70D, HIS71A, HIS71D, LEU17A, LEU17D, LEU29A, LEU29D, LEU68A, LEU68D, LEU73A, LEU73D, LYS108A, LYS25A, LYS25D, MET35A, PHE11A, PHE11D, PHE34A, PHE34D, SER33A, SER33D, THR10A, THR10D, THR110A, THR110D, THR112A, THR112D, TYR65A, TYR65D, TYR72A, TYR72D
• A-E: HIS70A, LYS58A, LYS58E, PHE54E
• B-C: ALA113B, ALA26B, ALA55C, ALA88B, ARG118B, ARG118C, ARG37B, ARG37C, ASN81B, ASP45C, ASP53C, ASP8C, CYS111B, CYS115B, GLU109B, GLU39C, GLU43C, GLU56C, GLU85B, GLY114B, GLY119B, GLY42C, GLY49C, HIS15B, HIS19B, HIS24B, HIS32B, HIS47C, ILE116B, ILE40C, ILE51C, ILE52C, LEU17B, LEU38C, LEU57C, LEU5C, LEU87B, LYS108B, LYS25B, LYS58C, LYS7C, LYS89B, MET106B, MET35B, MET35C, PHE54C, PHE6C, PHE9C, PRO18B, PRO21B, PRO46C, PRO82B, SER2C, SER84B, THR10C, THR110B, THR112B, THR3C, THR41C, THR48C, THR4C, THR83B, TRP50C, TYR117B, VAL105B, VAL107B, VAL20B, VAL36C, VAL44C, VAL86B
• B-D: HIS70B, HIS70D, PHE54B, PHE54D
• B-F: ALA13B, ALA13F, ALA14B, ALA14F, ALA26B, ALA26F, ARG16B, ARG16F, ARG28B, ARG28F, ARG67B, ARG67F, ASN74B, ASN74F, ASP69B, ASP69F, ASP75B, ASP75F, CYS111B, CYS111F, GLU109B, GLU109F, GLU12B, GLU12F, GLU66B, GLU66F, GLY27B, GLY27F, GLY31B, GLY31F, HIS15B, HIS15F, HIS24B, HIS24F, HIS30B, HIS30F, HIS32B, HIS32F, HIS70B, HIS70F, HIS71B, HIS71F, LEU17B, LEU17F, LEU29B, LEU29F, LEU68B, LEU68F, LEU73B, LEU73F, LYS108B, LYS25B, LYS25F, PHE11B, PHE11F, PHE34B, PHE34F, SER33B, SER33F, THR10B, THR10F, THR110B, THR110F, THR112B, THR112F, TYR65B, TYR65F, TYR72B, TYR72F
• C-D: CYS111D, THR112C
• C-E: ALA13C, ALA13E, ALA14C, ALA14E, ALA26C, ALA26E, ARG16C, ARG16E, ARG28C, ARG28E, ARG67C, ARG67E, ASN74C, ASN74E, ASP69C, ASP69E, ASP75C, ASP75E, CYS111C, CYS111E, GLU109C, GLU109E, GLU12C, GLU12E, GLU66C, GLU66E, GLY27C, GLY27E, GLY31C, GLY31E, HIS15C, HIS15E, HIS24C, HIS24E, HIS30C, HIS30E, HIS32C, HIS32E, HIS70C, HIS70E, HIS71C, HIS71E, LEU17C, LEU17E, LEU29C, LEU29E, LEU68C, LEU68E, LEU73C, LEU73E, LYS108C, LYS108E, LYS25C, LYS25E, MET35C, MET35E, PHE11C, PHE11E, PHE34C, PHE34E, SER33C, SER33E, THR10C, THR10E, THR110C, THR110E, THR112C, THR112E, TYR65C, TYR65E, TYR72C, TYR72E
• C-F: HIS70C, HIS70F, PHE54C, PHE54F
• D-E: ALA113D, ALA26D, ALA55E, ALA88D, ARG118D, ARG118E, ARG37D, ARG37E, ASN81D, ASP45E, ASP53E, ASP8E, CYS111D, CYS115D, GLU109D, GLU39E, GLU43E, GLU56E, GLU85D, GLY114D, GLY119D, GLY42E, GLY49E, HIS15D, HIS19D, HIS24D, HIS32D, HIS47E, ILE116D, ILE40E, ILE51E, ILE52E, LEU17D, LEU38E, LEU57E, LEU5E, LEU87D, LYS108D, LYS25D, LYS58E, LYS7E, LYS89D, MET106D, MET35D, MET35E, PHE34D, PHE54E, PHE6E, PHE9E, PRO18D, PRO21D, PRO46E, PRO82D, SER2E, SER84D, THR10E, THR110D, THR112D, THR3E, THR41E, THR48E, THR4E, THR83D, TRP50E, TYR117D, VAL105D, VAL107D, VAL20D, VAL36E, VAL44E, VAL86D
• D-F: ALA113F, ALA26F, ALA55D, ALA88F, ARG118D, ARG118F, ARG37D, ARG37F, ASN81F, ASP45D, ASP53D, ASP8D, CYS111F, CYS115F, GLU109F, GLU39D, GLU43D, GLU56D, GLU85F, GLY114F, GLY119F, GLY42D, GLY49D, HIS15F, HIS19F, HIS24F, HIS32F, HIS47D, ILE116F, ILE40D, ILE51D, ILE52D, LEU17F, LEU38D, LEU57D, LEU5D, LEU87F, LYS108F, LYS25F, LYS58D, LYS7D, LYS89F, MET106F, MET35D, MET35F, PHE34F, PHE54D, PHE6D, PHE9D, PRO18F, PRO21F, PRO46D, PRO82F, SER2D, SER84F, THR10D, THR110F, THR112F, THR3D, THR41D, THR48D, THR4D, THR83F, TRP50D, TYR117F, VAL105F, VAL107F, VAL20F, VAL36D, VAL44D, VAL86F
• E-F: ALA113E, ALA26E, ALA55F, ALA88E, ARG118E, ARG118F, ARG37E, ARG37F, ASN81E, ASP45F, ASP53F, ASP8F, CYS111E, CYS115E, GLU109E, GLU39F, GLU43F, GLU56F, GLU85E, GLY114E, GLY119E, GLY42F, GLY49F, HIS15E, HIS19E, HIS24E, HIS47F, ILE116E, ILE40F, ILE51F, ILE52F, LEU17E, LEU38F, LEU57F, LEU5F, LEU87E, LYS108E, LYS25E, LYS58F, LYS7F, LYS89E, MET106E, MET35E, MET35F, PHE54F, PHE6F, PHE9F, PRO18E, PRO21E, PRO46F, PRO82E, SER2F, SER84E, THR10F, THR110E, THR112E, THR3F, THR41F, THR48F, THR4F, THR83E, TRP50F, TYR117E, VAL105E, VAL107E, VAL20E, VAL36F, VAL44F, VAL86E