2GDS

interrupting the hydrogen bonding network at the active site of human manganese superoxide dismutase

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 82
  • Norm. En. per Res.: -3.1928
• 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	-20.3584	-24.0717	-213.985	-258.4151	84	18	3	7986	4	18	19
A-C	-20.2468	-18.0146	-59.3836	-97.645	38	8	0	2733	3	21	24
A-D	-6.1536	0.0	-274.243	-280.3966	102	7	7	11578	0	13	9
B-C	-15.4326	0.0	-253.18	-268.6126	101	5	8	11148	0	12	12
B-D	-30.6356	-23.4867	-56.7037	-110.8261	41	12	0	2780	1	22	24
C-D	-23.5196	-22.9025	-215.385	-261.8071	82	14	3	7922	4	17	19

Interface residues

• A-B: ALA164A, ALA164B, ALA32A, ALA32B, ALA33A, ALA33B, ALA63A, ALA63B, ARG173A, ARG173B, ASN142A, ASN142B, ASN171A, ASN171B, ASN30A, ASN30B, ASN37B, ASN67A, ASN67B, ASP144A, ASP144B, GLN119A, GLN119B, GLN143A, GLN143B, GLN168A, GLN168B, GLN21A, GLN21B, GLN61A, GLN61B, GLU162A, GLU162B, GLY117A, GLY117B, GLY120A, GLY120B, GLY122A, GLY122B, HIS163A, HIS163B, HIS26A, HIS26B, ILE22A, ILE22B, LEU167A, LEU167B, LEU25A, LEU25B, LEU64A, LEU64B, LYS170A, LYS170B, LYS29A, LYS29B, LYS65A, LYS65B, PHE66A, PHE66B, PRO141A, PRO141B, PRO62A, PRO62B, SER121A, SER121B, SER28A, SER28B, TRP161A, TRP161B, TYR165A, TYR165B, TYR166A, TYR166B, TYR169A, TYR169B, TYR34A, TYR34B, VAL116A, VAL118A, VAL118B, VAL160A, VAL160B, VAL172A, VAL172B
• A-C: ALA113A, ALA96A, ALA96C, ARG132A, ARG132C, ARG99A, ARG99C, ASN129A, ASN129C, ASP100A, ASP100C, GLN136A, GLN136C, GLU131A, GLU131C, GLY102A, GLY127A, GLY127C, GLY133A, GLY133C, HIS134A, HIS134C, ILE137A, ILE137C, ILE97A, ILE97C, LEU126A, LEU126C, LEU135A, LEU135C, LEU152A, LEU152C, LYS110A, LYS110C, PHE101A, PHE101C, PHE128A, PHE128C
• A-D: ALA48A, ALA48D, ALA50A, ALA50D, ALA56A, ALA56D, ALA59A, ALA59D, ALA63A, ALA63D, ASN39A, ASN39D, ASN67A, ASN67D, ASN73A, ASN73D, ASP144A, ASP144D, ASP53A, ASP53D, GLN143A, GLN143D, GLN147A, GLN147D, GLN46A, GLN46D, GLN57A, GLN57D, GLN61A, GLN61D, GLU42A, GLU42D, GLU43A, GLU43D, GLU47A, GLU47D, GLY148A, GLY148D, GLY151A, GLY151D, GLY52A, GLY52D, GLY68A, GLY68D, GLY69A, GLY69D, GLY70A, GLY70D, HIS2A, HIS2D, HIS71A, HIS71D, ILE153A, ILE153D, ILE58A, ILE58D, ILE72A, ILE72D, ILE76A, ILE76D, LEU146A, LEU146D, LEU152A, LEU152D, LEU38A, LEU38D, LEU49A, LEU49D, LEU60A, LEU60D, LEU64A, LEU64D, LYS1A, LYS1D, LYS44A, LYS44D, LYS51A, LYS51D, LYS65A, LYS65D, PHE66A, PHE66D, PRO145A, PRO145D, PRO154A, PRO154D, PRO62A, PRO62D, THR149A, THR149D, THR150A, THR150D, THR41A, THR41D, THR55A, THR55D, TYR45A, TYR45D, VAL35A, VAL35D, VAL54A, VAL54D
• B-C: ALA48B, ALA48C, ALA50B, ALA50C, ALA56B, ALA56C, ALA59B, ALA59C, ALA63B, ALA63C, ASN39B, ASN67B, ASN67C, ASN73B, ASN73C, ASP144B, ASP144C, ASP53B, ASP53C, GLN143B, GLN143C, GLN147B, GLN147C, GLN46B, GLN46C, GLN57B, GLN57C, GLN61B, GLN61C, GLU42B, GLU42C, GLU43B, GLU43C, GLU47B, GLU47C, GLY148B, GLY148C, GLY151B, GLY151C, GLY52B, GLY52C, GLY68B, GLY68C, GLY69B, GLY69C, GLY70B, GLY70C, HIS2B, HIS2C, HIS71B, HIS71C, ILE153B, ILE153C, ILE58B, ILE58C, ILE72B, ILE72C, ILE76B, ILE76C, LEU146B, LEU146C, LEU152B, LEU152C, LEU38B, LEU38C, LEU49B, LEU49C, LEU60B, LEU60C, LEU64B, LEU64C, LYS1B, LYS1C, LYS44B, LYS44C, LYS51B, LYS51C, LYS65B, LYS65C, PHE66B, PHE66C, PRO145B, PRO145C, PRO154B, PRO154C, PRO62B, PRO62C, THR149B, THR149C, THR150B, THR150C, THR41B, THR41C, THR55B, THR55C, TYR45B, TYR45C, VAL35B, VAL35C, VAL54B, VAL54C
• B-D: ALA113D, ALA114B, ALA96B, ALA96D, ARG132B, ARG132D, ARG99B, ARG99D, ASN129B, ASN129D, ASP100B, ASP100D, GLN136B, GLN136D, GLU131B, GLU131D, GLY102B, GLY102D, GLY127B, GLY127D, GLY133D, HIS134B, HIS134D, ILE137B, ILE137D, ILE97B, ILE97D, LEU126B, LEU126D, LEU135B, LEU135D, LEU152B, LYS106D, LYS110B, LYS110D, PHE101B, PHE101D, PHE107B, PHE107D, PHE128B, PHE128D
• C-D: ALA164C, ALA164D, ALA32C, ALA32D, ALA33C, ALA33D, ALA63C, ALA63D, ARG173C, ARG173D, ASN142C, ASN142D, ASN171C, ASN171D, ASN30C, ASN30D, ASN67C, ASN67D, ASP144C, ASP144D, GLN119C, GLN119D, GLN143C, GLN143D, GLN168C, GLN168D, GLN21C, GLN21D, GLN24D, GLN61C, GLN61D, GLU162C, GLU162D, GLY117C, GLY117D, GLY120C, GLY120D, GLY122C, GLY122D, HIS163C, HIS163D, HIS26C, HIS26D, ILE22C, ILE22D, LEU167C, LEU167D, LEU25C, LEU25D, LEU64C, LEU64D, LYS170C, LYS170D, LYS29C, LYS29D, LYS65C, LYS65D, PHE66C, PHE66D, PRO141C, PRO141D, PRO62C, PRO62D, SER121C, SER121D, SER28C, SER28D, TRP161C, TRP161D, TYR165C, TYR165D, TYR166C, TYR166D, TYR169C, TYR169D, TYR34C, TYR34D, VAL118C, VAL118D, VAL160C, VAL172C, VAL172D