3HVU

1.95 angstrom crystal structure of complex of hypoxanthine-guanine phosphoribosyltransferase from bacillus anthracis with 2-(n- morpholino)ethanesulfonic acid (mes)

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 87
  • Norm. En. per Res.: -4.934
• 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	-77.6217	-43.4487	-308.191	-429.2613	87	18	4	10007	3	30	28
A-C	-86.9082	-33.4852	-412.928	-533.3214	153	17	3	17682	12	50	39
A-D	0.0	0.0	-6.2233	-6.2233	14	0	1	582	0	4	7
B-C	0.0	0.0	-6.7787	-6.7787	14	0	1	556	0	2	5
B-D	-83.0647	-22.042	-407.616	-512.7226	152	26	3	17728	12	50	39
C-D	-82.5603	-44.5945	-295.162	-422.3168	86	16	4	9809	4	30	31

Interface residues

• A-B: ALA120A, ARG118A, ARG118B, ARG93A, ARG93B, ASP113A, ASP113B, ASP63A, ASP63B, ASP85A, ASP85B, ASP87A, ASP87B, GLU79A, GLU79B, GLU91A, GLU91B, GLY71A, GLY71B, GLY78A, GLY78B, GLY92A, GLY92B, HIS72B, ILE82A, ILE82B, LEU106B, LEU108A, LEU108B, LEU111A, LEU111B, LEU114A, LEU114B, LEU37A, LEU83A, LEU83B, LEU86A, LEU86B, LYS116A, LYS116B, LYS119A, LYS119B, LYS81A, LYS81B, LYS84A, LYS84B, MET65A, MET65B, PHE115A, PHE115B, PHE64A, PHE64B, SER109A, SER109B, SER68A, SER68B, SER69A, SER69B, SER73A, SER73B, SER76A, SER76B, SER89A, SER89B, THR107B, THR74A, THR74B, THR77A, THR77B, THR88A, THR88B, TYR110A, TYR110B, TYR117A, TYR117B, TYR70A, TYR70B, VAL112A, VAL112B, VAL137B, VAL67A, VAL67B, VAL75A, VAL80A, VAL80B, VAL90A, VAL90B
• A-C: ALA0A, ALA0C, ALA28A, ALA28C, ALA38A, ALA38C, ALA45A, ALA45C, ALA50A, ALA50C, ALA66A, ALA66C, ARG165A, ARG165C, ARG55A, ARG55C, ARG93A, ARG93C, ASN-1A, ASN-1C, ASN166A, ASN166C, ASN33A, ASN33C, ASN3A, ASN3C, ASP159A, ASP159C, ASP51A, ASP51C, ASP57A, ASP57C, ASP5A, ASP5C, ASP63A, ASP63C, ASP85A, ASP85C, ASP87A, ASP87C, GLN163A, GLN163C, GLN17A, GLN17C, GLN4A, GLN4C, GLU13A, GLU13C, GLU14A, GLU14C, GLU162A, GLU162C, GLU29A, GLU29C, GLU61A, GLU61C, GLY155A, GLY155C, GLY157A, GLY157C, GLY40A, GLY40C, GLY44A, GLY44C, ILE16A, ILE16C, ILE27A, ILE27C, ILE39A, ILE39C, ILE6A, ILE6C, LEU167A, LEU167C, LEU173A, LEU173C, LEU37A, LEU37C, LEU42A, LEU42C, LEU52A, LEU52C, LEU53A, LEU53C, LEU60A, LEU60C, LEU83A, LEU83C, LEU86A, LEU86C, LYS161A, LYS161C, LYS32A, LYS32C, LYS43A, LYS43C, LYS54A, LYS54C, LYS84A, LYS84C, MET1A, MET1C, MET2A, MET2C, MET46A, MET46C, MET49A, MET49C, MET62A, MET62C, MET65A, MET65C, PHE48A, PHE48C, PHE64A, PHE64C, PRO168A, PRO168C, PRO36A, PRO36C, PRO47A, PRO47C, SER-2A, SER-2C, SER68A, SER68C, THR34A, THR34C, THR56A, THR56C, THR58A, THR58C, THR88A, THR88C, TYR156A, TYR156C, TYR160A, TYR160C, TYR164A, TYR164C, TYR169A, TYR169C, TYR31A, TYR59A, TYR59C, VAL177A, VAL177C, VAL20A, VAL20C, VAL35A, VAL35C, VAL67A, VAL67C
• A-D: ALA66A, ALA66D, ILE82A, ILE82D, LEU83A, LEU83D, LYS43A, LYS43D, LYS81A, LYS81D, LYS84A, LYS84D, SER68A, SER68D
• B-C: ALA66B, ALA66C, ILE82B, ILE82C, LEU83B, LEU83C, LYS43B, LYS81B, LYS81C, LYS84B, LYS84C, SER68B, SER68C, VAL67B
• B-D: ALA0B, ALA0D, ALA28B, ALA28D, ALA38B, ALA38D, ALA45B, ALA45D, ALA50B, ALA50D, ALA66B, ALA66D, ARG165B, ARG165D, ARG55B, ARG55D, ARG93B, ARG93D, ASN-1B, ASN-1D, ASN166B, ASN166D, ASN33B, ASN33D, ASN3B, ASN3D, ASP159B, ASP159D, ASP51B, ASP51D, ASP57B, ASP57D, ASP5B, ASP5D, ASP63B, ASP63D, ASP85B, ASP85D, ASP87B, ASP87D, GLN163B, GLN163D, GLN17B, GLN17D, GLN4B, GLN4D, GLU13B, GLU13D, GLU14B, GLU14D, GLU162B, GLU162D, GLU29B, GLU29D, GLU61B, GLU61D, GLY155B, GLY155D, GLY157B, GLY157D, GLY40B, GLY40D, GLY44B, GLY44D, ILE16B, ILE16D, ILE27D, ILE39B, ILE39D, ILE6B, ILE6D, ILE82D, LEU167B, LEU167D, LEU173B, LEU173D, LEU37B, LEU37D, LEU42B, LEU42D, LEU52B, LEU52D, LEU53B, LEU53D, LEU60B, LEU60D, LEU83B, LEU83D, LEU86B, LEU86D, LYS161B, LYS161D, LYS32B, LYS32D, LYS43B, LYS43D, LYS54B, LYS54D, LYS84B, LYS84D, MET1B, MET1D, MET2B, MET2D, MET46B, MET46D, MET49B, MET49D, MET62B, MET62D, MET65B, MET65D, PHE48B, PHE48D, PHE64B, PHE64D, PRO168B, PRO168D, PRO36B, PRO36D, PRO47B, PRO47D, SER-2B, SER68B, SER68D, THR34D, THR56B, THR56D, THR58B, THR58D, THR88B, THR88D, TYR156B, TYR156D, TYR160B, TYR160D, TYR164B, TYR164D, TYR169B, TYR169D, TYR31D, TYR59B, TYR59D, VAL177B, VAL177D, VAL20B, VAL20D, VAL35B, VAL35D, VAL41D, VAL67B, VAL67D
• C-D: ARG118C, ARG118D, ARG93C, ARG93D, ASP113C, ASP113D, ASP63C, ASP63D, ASP85C, ASP85D, ASP87C, ASP87D, GLU79C, GLU79D, GLU91C, GLU91D, GLY71C, GLY71D, GLY78C, GLY78D, GLY92C, GLY92D, HIS72D, ILE82C, ILE82D, LEU106C, LEU108C, LEU108D, LEU111C, LEU111D, LEU114C, LEU114D, LEU37C, LEU37D, LEU83C, LEU83D, LEU86C, LEU86D, LYS116C, LYS116D, LYS119C, LYS119D, LYS81C, LYS81D, LYS84C, LYS84D, MET65C, MET65D, PHE115C, PHE115D, PHE64C, PHE64D, SER109C, SER109D, SER68C, SER68D, SER69C, SER69D, SER73C, SER73D, SER76C, SER76D, SER89C, SER89D, THR107C, THR74C, THR74D, THR77C, THR77D, THR88C, THR88D, TYR110C, TYR110D, TYR117C, TYR117D, TYR70C, TYR70D, VAL112C, VAL112D, VAL67C, VAL67D, VAL75D, VAL80C, VAL80D, VAL90C, VAL90D