3TMK

crystal structure of yeast thymidylate kinase complexed with the bisubstrate inhibitor tp5a at 2.0 a resolution: implications for catalysis and azt activation

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 94
  • Norm. En. per Res.: -3.4547
• Hub Node: B(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	-19.4652	-73.5172	-212.537	-305.5194	93	10	9	10151	5	14	17
A-C	0.0	0.0	-0.2616	-0.2616	4	0	0	28	0	3	5
B-C	0.0	3.3697	-9.4602	-6.0905	16	0	0	667	0	11	17
B-D	0.0	-0.8781	-0.025	-0.9031	9	0	0	19	0	9	10
B-E	-4.2909	88.7903	-65.4253	19.074	42	5	3	3128	0	8	11
C-D	-9.2406	-72.1199	-234.633	-315.9935	94	8	8	10337	4	16	17
D-E	0.0	0.0	-0.1813	-0.1813	6	0	0	40	0	5	4
D-G	-3.977	80.7151	-67.8917	8.8464	42	4	3	3119	1	8	11
E-F	-19.4791	-68.7365	-236.523	-324.7386	94	6	8	10346	5	16	17
E-G	0.0	0.0	-12.102	-12.102	20	1	0	567	0	9	12
F-H	-12.5196	0.0	-25.2878	-37.8074	24	2	0	1159	0	5	7
G-H	-3.4493	-59.3888	-225.917	-288.7551	92	5	9	10130	3	13	17

Interface residues

• A-B: ALA64A, ALA64B, ALA71A, ALA71B, ARG44A, ARG44B, ARG73A, ARG73B, ASN109A, ASN109B, ASN72A, ASN72B, ASP112A, ASP114A, ASP114B, ASP120A, ASP120B, ASP55B, ASP62A, ASP62B, ASP78A, ASP78B, CYS116A, CYS116B, GLN118A, GLN118B, GLN59A, GLN59B, GLN63A, GLN63B, GLU51A, GLU51B, GLU75A, GLU75B, GLY110A, GLY110B, GLY122A, GLY122B, GLY46A, GLY46B, GLY47A, GLY47B, HIS66A, HIS66B, ILE45A, ILE45B, ILE49A, ILE49B, ILE65A, ILE65B, ILE76A, ILE76B, LEU117A, LEU117B, LEU123A, LEU123B, LEU48A, LEU48B, LEU60A, LEU60B, LEU67A, LEU67B, LEU68A, LEU68B, LYS81B, MET111A, MET111B, PHE215B, PHE216A, PHE216B, PHE58A, PHE58B, PHE69A, PHE69B, PRO119A, PRO119B, SER61A, SER61B, SER70A, SER70B, THR108A, THR108B, THR43A, THR43B, TRP115A, TRP115B, TRP74A, TRP74B, TYR52B, VAL121A, VAL121B, VAL77A, VAL77B
• A-C: ASN186C, HIS210A, LEU85A, THR185C
• B-C: ALA104B, ALA105B, ASN109B, ASP62B, GLU158C, GLY107B, LYS106B, LYS106C, LYS155B, LYS155C, LYS159B, LYS159C, PHE156B, PHE156C, THR108B, THR153C
• B-D: ASN139B, ASN186B, ASP136B, ASP138B, ASP78D, GLU86D, HIS210D, LYS82D, THR185B
• B-E: ALA194B, ALA194E, ASN186B, ASN186E, ASP183B, ASP183E, GLN190B, GLN190E, GLN198B, GLN198E, GLN21E, GLU191B, GLU191E, GLU193B, GLU193E, GLU201B, GLU201E, GLY188B, GLY188E, ILE189B, ILE189E, ILE196B, ILE196E, ILE199B, ILE199E, ILE24B, ILE24E, LEU195B, LEU195E, LYS187B, LYS187E, LYS28B, LYS28E, PRO202B, PRO202E, THR185B, TRP197B, TRP197E, VAL182B, VAL184B, VAL192B, VAL192E
• C-D: ALA64C, ALA64D, ALA71C, ALA71D, ARG44C, ARG44D, ARG73C, ARG73D, ASN109C, ASN109D, ASN72C, ASN72D, ASP114C, ASP114D, ASP120C, ASP120D, ASP55D, ASP62C, ASP62D, ASP78C, ASP78D, CYS116C, CYS116D, GLN118C, GLN118D, GLN59C, GLN59D, GLN63C, GLN63D, GLU51C, GLU51D, GLU75C, GLU75D, GLY110C, GLY110D, GLY122C, GLY122D, GLY46C, GLY46D, GLY47C, GLY47D, HIS66C, HIS66D, ILE45C, ILE45D, ILE49C, ILE49D, ILE65C, ILE65D, ILE76C, ILE76D, LEU117C, LEU117D, LEU123C, LEU123D, LEU48C, LEU48D, LEU60C, LEU60D, LEU67C, LEU67D, LEU68C, LEU68D, LYS79C, LYS81C, LYS81D, MET111C, MET111D, PHE215D, PHE216C, PHE216D, PHE58C, PHE58D, PHE69C, PHE69D, PRO119C, PRO119D, SER61C, SER61D, SER70C, SER70D, THR108C, THR108D, THR43C, THR43D, TRP115C, TRP115D, TRP74C, TRP74D, TYR52D, VAL121C, VAL121D, VAL77C, VAL77D
• D-E: ALA141E, ASN186E, ASP136E, GLY3D, HIS207D, HIS210D
• D-G: ALA194D, ALA194G, ASN186D, ASN186G, ASP183D, ASP183G, GLN190D, GLN190G, GLN198D, GLN198G, GLN21G, GLU191D, GLU191G, GLU193D, GLU193G, GLU201D, GLU201G, GLY188D, GLY188G, ILE189D, ILE189G, ILE196D, ILE196G, ILE199D, ILE199G, ILE24D, ILE24G, LEU195D, LEU195G, LYS187D, LYS187G, LYS28D, LYS28G, PRO202D, PRO202G, THR185D, TRP197D, TRP197G, VAL184D, VAL184G, VAL192D, VAL192G
• E-F: ALA64E, ALA64F, ALA71E, ALA71F, ARG44E, ARG44F, ARG73E, ARG73F, ASN109E, ASN109F, ASN72E, ASN72F, ASP114E, ASP114F, ASP120E, ASP120F, ASP55F, ASP62E, ASP62F, ASP78E, ASP78F, CYS116E, CYS116F, GLN118E, GLN118F, GLN59E, GLN59F, GLN63E, GLN63F, GLU51E, GLU51F, GLU75E, GLU75F, GLY110E, GLY110F, GLY122E, GLY122F, GLY46E, GLY46F, GLY47E, GLY47F, HIS66E, HIS66F, ILE45E, ILE45F, ILE49E, ILE49F, ILE65E, ILE65F, ILE76E, ILE76F, LEU117E, LEU117F, LEU123E, LEU123F, LEU48E, LEU48F, LEU60E, LEU60F, LEU67E, LEU67F, LEU68E, LEU68F, LYS81E, LYS81F, MET111E, MET111F, PHE215E, PHE215F, PHE216E, PHE216F, PHE58E, PHE58F, PHE69E, PHE69F, PRO119E, PRO119F, SER61E, SER61F, SER70E, SER70F, THR108E, THR108F, THR43E, THR43F, TRP115E, TRP115F, TRP74E, TRP74F, TYR52F, VAL121E, VAL121F, VAL77E, VAL77F
• E-G: ALA104E, ALA105E, ASN109E, ASN32G, ASN89G, ASP211G, ASP62E, GLY107E, GLY3G, HIS207G, HIS210G, LEU204G, LYS106E, LYS155E, LYS159E, LYS6G, MET2G, PHE156E, SER205G, THR108E
• F-H: ALA104H, ALA105H, ASN109H, ASN32F, ASN89F, ASP112H, ASP211F, GLY107H, GLY110H, GLY3F, GLY5F, GLY87F, HIS207F, HIS210F, LYS106H, LYS155H, LYS159H, LYS88F, MET111H, MET1F, MET2F, PRO31F, THR108H, THR153H
• G-H: ALA64G, ALA64H, ALA71G, ALA71H, ARG44G, ARG44H, ARG73G, ARG73H, ASN109G, ASN109H, ASN72G, ASN72H, ASP114G, ASP114H, ASP120G, ASP120H, ASP55H, ASP62G, ASP62H, ASP78G, ASP78H, CYS116G, CYS116H, GLN118G, GLN118H, GLN59G, GLN59H, GLN63G, GLN63H, GLU51G, GLU51H, GLU75G, GLU75H, GLY110G, GLY110H, GLY122G, GLY122H, GLY46G, GLY46H, GLY47G, GLY47H, HIS66G, HIS66H, ILE45G, ILE45H, ILE49G, ILE49H, ILE65G, ILE65H, ILE76G, ILE76H, LEU117G, LEU117H, LEU123G, LEU123H, LEU48G, LEU48H, LEU60G, LEU60H, LEU67G, LEU67H, LEU68G, LEU68H, LYS81H, MET111G, MET111H, PHE215H, PHE216G, PHE216H, PHE58G, PHE58H, PHE69G, PHE69H, PRO119G, PRO119H, SER61G, SER61H, SER70G, SER70H, THR108G, THR108H, THR43G, THR43H, TRP115G, TRP115H, TRP74G, TRP74H, TYR52H, VAL121G, VAL121H, VAL77G, VAL77H