3RDH

x-ray induced covalent inhibition of 14-3-3

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-D
  • Int. Res.: 102
  • Norm. En. per Res.: -3.2049
• 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	0.0	0.0	-0.5421	-0.5421	12	0	0	79	0	19	19
A-C	-9.642	26.8431	-153.004	-135.8029	87	6	0	6292	0	49	43
A-D	-27.1389	-69.0592	-230.705	-326.9031	102	17	12	9931	12	52	57
B-C	-21.0735	-82.1248	-228.637	-331.8352	104	18	12	9859	10	53	58
B-D	-4.4329	28.5475	-148.857	-124.7424	83	5	0	6357	0	50	43
C-D	0.0	12.8094	-0.7822	12.0272	15	0	0	93	0	24	20

Interface residues

• A-B: ALA134A, ARG91B, ASP136A, ASP137A, GLU81A, GLU81B, GLU84B, LYS74B, LYS85A, LYS85B, THR88A, THR88B
• A-C: ALA130A, ALA130C, ALA133A, ALA133C, ALA34A, ALA34C, ARG91A, ARG91C, ASN108A, ASN108C, ASN95A, ASN95C, ASP136A, ASP136C, ASP137A, ASP137C, ASP143A, ASP143C, ASP2A, ASP2C, ASP92A, ASP92C, ASP96A, ASP96C, CYS94A, CYS94C, GLN144A, GLN144C, GLN147C, GLN32A, GLN32C, GLU102A, GLU102C, GLU31A, GLU31C, GLU5C, GLY-2A, GLY-2C, GLY140A, GLY140C, GLY33A, GLY33C, HIS0A, HIS0C, ILE141A, ILE141C, LEU100A, LEU100C, LEU129A, LEU129C, LEU6A, LEU6C, LEU98A, LEU98C, LYS103A, LYS103C, LYS122A, LYS122C, LYS138A, LYS138C, LYS139A, LYS139C, LYS27A, LYS27C, LYS9A, MET1A, MET1C, PHE104A, PHE104C, SER-1A, SER-1C, SER145A, SER145C, SER28A, SER28C, SER99A, SER99C, THR30A, THR30C, THR88C, TYR125A, TYR125C, TYR126A, TYR126C, VAL142A, VAL142C, VAL97C
• A-D: ALA10A, ALA10D, ALA13A, ALA13D, ALA16A, ALA16D, ALA24A, ALA24D, ALA54A, ALA54D, ALA72D, ALA79A, ALA79D, ARG18A, ARG18D, ARG55A, ARG55D, ARG60A, ARG60D, ARG80A, ARG80D, ARG83A, ARG83D, ASN4A, ASN4D, ASP20A, ASP20D, ASP21A, ASP21D, ASP2A, CYS25A, CYS25D, GLN15A, GLN15D, GLN76A, GLN76D, GLN77A, GLN77D, GLN8A, GLN8D, GLU14A, GLU14D, GLU17A, GLU17D, GLU5A, GLU5D, GLU66A, GLU66D, GLU73D, GLU81A, GLU81D, GLU87A, GLU87D, GLU89A, GLU89D, ILE65A, ILE65D, ILE86A, ILE86D, ILE93A, ILE93D, LEU12A, LEU12D, LEU6A, LEU6D, LEU90A, LEU90D, LYS11A, LYS11D, LYS74A, LYS74D, LYS75A, LYS75D, LYS85A, LYS85D, LYS9A, LYS9D, MET22A, MET22D, MET78A, MET78D, SER57A, SER57D, SER58A, SER58D, SER63A, SER63D, SER64A, SER64D, THR69D, TRP59A, TRP59D, TYR19A, TYR19D, TYR82A, TYR82D, VAL61A, VAL61D, VAL62A, VAL62D, VAL7A, VAL7D
• B-C: ALA10B, ALA10C, ALA13B, ALA13C, ALA16B, ALA16C, ALA24B, ALA24C, ALA54B, ALA54C, ALA79B, ALA79C, ARG18B, ARG18C, ARG55B, ARG55C, ARG60B, ARG60C, ARG80B, ARG80C, ARG83B, ARG83C, ASN4B, ASN4C, ASP20B, ASP20C, ASP21B, ASP21C, ASP2B, ASP2C, CYS25B, CYS25C, GLN15B, GLN15C, GLN76B, GLN76C, GLN77B, GLN77C, GLN8B, GLN8C, GLU14B, GLU14C, GLU17B, GLU17C, GLU5B, GLU5C, GLU66B, GLU66C, GLU81B, GLU81C, GLU87B, GLU87C, GLU89B, GLU89C, ILE65B, ILE65C, ILE86B, ILE86C, ILE93B, ILE93C, LEU12B, LEU12C, LEU6B, LEU6C, LEU90B, LEU90C, LYS11B, LYS11C, LYS3C, LYS74B, LYS74C, LYS75B, LYS75C, LYS85B, LYS85C, LYS9B, LYS9C, MET22B, MET22C, MET78B, MET78C, SER57B, SER57C, SER58B, SER58C, SER63B, SER63C, SER64B, SER64C, THR69B, THR69C, THR88C, TRP59B, TRP59C, TYR19B, TYR19C, TYR82B, TYR82C, VAL61B, VAL61C, VAL62B, VAL62C, VAL7B, VAL7C
• B-D: ALA130B, ALA130D, ALA133B, ALA133D, ALA34B, ALA34D, ARG91B, ARG91D, ASN108B, ASN95B, ASN95D, ASP136B, ASP137B, ASP137D, ASP143B, ASP143D, ASP2B, ASP2D, ASP92D, ASP96B, ASP96D, CYS94B, CYS94D, GLN144B, GLN144D, GLN147B, GLN147D, GLN32B, GLN32D, GLU102B, GLU102D, GLU31B, GLU31D, GLY-2B, GLY-2D, GLY140B, GLY140D, GLY33B, GLY33D, HIS0B, HIS0D, ILE141B, ILE141D, LEU100B, LEU100D, LEU129B, LEU129D, LEU6B, LEU6D, LEU98B, LEU98D, LYS103B, LYS103D, LYS122B, LYS122D, LYS138B, LYS138D, LYS139B, LYS139D, LYS27B, LYS27D, MET1B, MET1D, PHE104B, PHE104D, SER-1B, SER-1D, SER145B, SER145D, SER28B, SER28D, SER99B, SER99D, THR30B, THR30D, TYR125B, TYR125D, TYR126B, TYR126D, VAL142B, VAL142D, VAL97B, VAL97D
• C-D: ARG91C, ARG91D, ASP136C, ASP136D, ASP137D, GLN77D, GLU81C, GLU81D, GLU84C, GLU84D, LYS74C, LYS85C, LYS85D, THR88C, THR88D