2B7F

crystal structure of human t-cell leukemia virus protease, a novel target for anti-cancer design

• Total interactions analyzed: 36
• Total true interactions: 17
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 125
  • Norm. En. per Res.: -6.477
• Hub Node: A(6)

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	-169.6665	-18.036	-599.082	-786.7845	123	24	23	22795	4	14	13
A-I	-71.2069	-4.4457	-96.5283	-172.1809	41	11	5	3935	0	4	4
A-C	0.0	0.0	-0.0074	-0.0074	2	0	0	7	0	0	0
A-D	-18.559	0.9853	-91.1279	-108.7016	54	3	2	4169	0	5	5
A-J	0.0	0.0	-0.0373	-0.0373	2	0	0	16	0	0	0
A-E	0.0	0.0	-0.0025	-0.0025	2	0	0	3	0	0	0
B-I	-40.3781	0.0	-90.1291	-130.5072	42	12	7	4510	0	1	2
B-D	0.0	0.0	-0.0036	-0.0036	2	0	0	6	0	0	0
B-E	-30.419	2.8241	-84.5161	-112.1109	56	4	2	4023	0	5	6
C-D	-184.6802	-20.5985	-604.352	-809.6307	125	33	24	22667	6	14	13
C-J	-38.7282	-5.2248	-76.7579	-120.7109	37	9	4	3447	0	3	3
C-F	-22.9751	-1.8212	-85.656	-110.4523	56	2	2	4325	0	6	7
D-J	-14.925	3.9055	-40.181	-51.2004	39	21	5	3996	0	2	2
D-F	0.0	0.0	-0.0281	-0.0281	2	0	0	9	0	0	0
E-F	-169.1015	-21.4207	-572.869	-763.3912	123	33	23	22284	4	14	13
E-K	-73.1083	-4.5442	-99.0057	-176.6582	41	12	5	3889	0	3	4
F-K	-51.1992	0.0	-103.409	-154.6082	41	8	7	4331	0	1	2

Interface residues

• A-B: ALA105A, ALA105B, ALA35A, ALA35B, ALA59A, ALA59B, ALA8A, ALA8B, ARG103A, ARG103B, ARG10A, ARG10B, ARG81A, ARG81B, ARG9A, ARG9B, ASN97A, ASN97B, ASP104A, ASP104B, ASP32A, ASP32B, ASP36A, ASP36B, ASP65A, ASP65B, ASP6A, ASP6B, ASP93A, ASP93B, CYS109A, CYS109B, GLN107A, GLN107B, GLN108A, GLN108B, GLN110A, GLN110B, GLN62A, GLN62B, GLN64B, GLY102A, GLY102B, GLY111A, GLY111B, GLY34A, GLY34B, GLY58A, GLY58B, GLY60A, GLY60B, GLY61A, GLY61B, HIS66A, HIS66B, ILE100A, ILE100B, ILE101A, ILE101B, ILE13A, ILE13B, ILE3A, ILE3B, ILE85A, ILE85B, LEU106A, LEU106B, LEU113A, LEU113B, LEU115A, LEU115B, LEU30A, LEU30B, LEU31A, LEU31B, LEU57A, LEU57B, LEU5A, LEU5B, LEU78A, LEU78B, LEU87A, LEU87B, LEU91A, LEU91B, LYS95A, LYS95B, MET37A, MET37B, PHE67A, PHE67B, PRO116A, PRO116B, PRO11A, PRO11B, PRO1A, PRO1B, PRO4A, PRO4B, PRO79A, PRO79B, PRO7A, PRO7B, THR33A, THR33B, THR38A, THR38B, THR63A, THR63B, TRP98A, TRP98B, TYR114A, TYR114B, VAL112A, VAL112B, VAL12A, VAL12B, VAL2A, VAL2B, VAL39A, VAL39B, VAL56A, VAL56B
• A-I: ALA35A, ALA402I, ALA59A, ARG103A, ARG10A, ASN53A, ASN97A, ASP32A, ASP36A, CYS90A, GLN404I, GLN62A, GLN64A, GLY102A, GLY34A, GLY58A, GLY60A, HIS409I, ILE100A, LEU30A, LEU57A, LEU69A, LEU91A, LYS68A, MET37A, MET408I, PHE67A, PRO403I, PRO410I, PRO7A, SER55A, SER89A, THR33A, THR38A, THR54A, THR63A, TRP98A, VAL39A, VAL405I, VAL407I, VAL56A
• A-C: LEU57C, LYS52A
• A-D: ALA15D, ALA29D, ALA43D, ALA99D, ASN48A, ASN48D, ASN53A, ASN96D, ASN97D, ASP18A, ASP93D, GLN108A, GLN16D, GLN20A, GLU28D, HIS23A, HIS23D, ILE27D, ILE40D, ILE42D, LEU44D, LEU51A, LEU72A, LEU75A, LEU87A, LYS14D, LYS25D, LYS52A, LYS95D, PHE45D, PRO24D, PRO41D, PRO50A, PRO73A, PRO84A, SER22A, SER22D, SER46A, SER46D, SER47D, SER71A, SER89A, THR19A, THR21A, THR26D, THR49A, THR70A, THR88A, THR94D, TRP98D, VAL12D, VAL17D, VAL74A, VAL86A
• A-J: LYS52A, MET408J
• A-E: LEU57A, LYS52E
• B-I: ALA35B, ALA402I, ALA59B, ALA8B, ALA99B, ARG103B, ARG10B, ASN97B, ASP32B, ASP36B, ASP93B, CYS90B, GLN404I, GLN62B, GLN64B, GLY102B, GLY34B, GLY58B, GLY60B, GLY61B, HIS409I, ILE100B, LEU30B, LEU57B, LEU69B, LEU91B, MET37B, MET408I, PHE67B, PRO403I, PRO410I, PRO7B, SER55B, THR38B, THR54B, THR63B, TRP98B, VAL12B, VAL39B, VAL405I, VAL407I, VAL56B
• B-D: ARG9B, ARG9D
• B-E: ALA15B, ALA29B, ALA43B, ALA99B, ASN48E, ASN96B, ASN97B, ASP18E, ASP93B, GLN108E, GLN16B, GLN20E, GLU28B, HIS23B, HIS23E, ILE27B, ILE40B, ILE42B, ILE85E, LEU44B, LEU51E, LEU72E, LEU75E, LEU87E, LYS14B, LYS25B, LYS52E, LYS95B, PHE45B, PHE80B, PRO24B, PRO24E, PRO41B, PRO50E, PRO73E, PRO84E, SER22B, SER22E, SER46B, SER47B, SER47E, SER71E, SER89E, THR19E, THR21E, THR26B, THR49E, THR70E, THR83E, THR88E, THR94B, TRP98B, VAL12B, VAL17B, VAL74E, VAL86E
• C-D: ALA105C, ALA105D, ALA35C, ALA35D, ALA59C, ALA59D, ALA8C, ALA8D, ARG103C, ARG103D, ARG10C, ARG10D, ARG81C, ARG81D, ARG9C, ARG9D, ASN97C, ASN97D, ASP104C, ASP104D, ASP32C, ASP32D, ASP36C, ASP36D, ASP65C, ASP65D, ASP6C, ASP6D, ASP93C, ASP93D, CYS109C, CYS109D, GLN107C, GLN107D, GLN108C, GLN108D, GLN110C, GLN110D, GLN62C, GLN62D, GLN64C, GLN64D, GLY102C, GLY102D, GLY111C, GLY111D, GLY34C, GLY34D, GLY58C, GLY58D, GLY60C, GLY60D, GLY61C, GLY61D, HIS66C, HIS66D, ILE100C, ILE100D, ILE101C, ILE101D, ILE13C, ILE13D, ILE3C, ILE3D, ILE85C, ILE85D, LEU106C, LEU106D, LEU113C, LEU113D, LEU115C, LEU115D, LEU30C, LEU30D, LEU31C, LEU31D, LEU57C, LEU57D, LEU5C, LEU5D, LEU78C, LEU78D, LEU87C, LEU87D, LEU91C, LEU91D, LYS95C, LYS95D, MET37C, MET37D, PHE67C, PHE67D, PRO116C, PRO116D, PRO11C, PRO11D, PRO1C, PRO1D, PRO4C, PRO4D, PRO79C, PRO79D, PRO7C, PRO7D, THR33C, THR33D, THR38C, THR38D, THR63C, THR63D, THR94C, TRP98C, TRP98D, TYR114C, TYR114D, VAL112C, VAL112D, VAL12C, VAL12D, VAL2C, VAL2D, VAL39C, VAL39D, VAL56C, VAL56D
• C-J: ALA35C, ALA59C, ARG103C, ARG10C, ASN97C, ASP32C, ASP36C, CYS90C, GLN404J, GLN62C, GLN64C, GLY102C, GLY34C, GLY58C, GLY60C, HIS409J, ILE100C, LEU30C, LEU57C, LEU69C, LEU91C, MET37C, MET408J, PHE67C, PRO403J, PRO410J, SER55C, SER89C, THR33C, THR38C, THR54C, THR63C, TRP98C, VAL39C, VAL405J, VAL407J, VAL56C
• C-F: ALA15F, ALA29F, ALA43F, ALA99F, ARG77C, ASN48C, ASN48F, ASN96F, ASN97F, ASP18C, ASP93F, GLN108C, GLN16F, GLN20C, GLU28F, HIS23C, HIS23F, ILE27F, ILE40F, ILE42F, ILE85C, LEU44F, LEU51C, LEU72C, LEU75C, LEU87C, LYS14F, LYS25F, LYS52C, LYS95F, PHE45F, PRO24C, PRO24F, PRO41F, PRO50C, PRO73C, PRO84C, SER22C, SER22F, SER46C, SER46F, SER47F, SER71C, SER89C, THR19C, THR21C, THR26F, THR49C, THR70C, THR88C, THR94F, TRP98F, VAL12F, VAL17F, VAL74C, VAL86C
• D-J: ALA35D, ALA59D, ALA8D, ALA99D, ARG103D, ARG10D, ASN97D, ASP32D, ASP36D, ASP93D, GLN404J, GLN62D, GLN64D, GLY102D, GLY34D, GLY58D, GLY60D, GLY61D, HIS409J, ILE100D, LEU30D, LEU57D, LEU69D, LEU91D, MET37D, MET408J, PHE67D, PRO403J, PRO410J, PRO7D, SER55D, THR38D, THR54D, THR63D, TRP98D, VAL39D, VAL405J, VAL407J, VAL56D
• D-F: ARG9D, ARG9F
• E-F: ALA105E, ALA105F, ALA35E, ALA35F, ALA59E, ALA59F, ALA8E, ALA8F, ARG103E, ARG103F, ARG10E, ARG10F, ARG81E, ARG81F, ARG9E, ARG9F, ASN97E, ASN97F, ASP104E, ASP104F, ASP32E, ASP32F, ASP36E, ASP36F, ASP65F, ASP6E, ASP6F, ASP93E, ASP93F, CYS109E, CYS109F, GLN107E, GLN107F, GLN108E, GLN108F, GLN110E, GLN110F, GLN62E, GLN62F, GLN64F, GLY102E, GLY102F, GLY111E, GLY111F, GLY34E, GLY34F, GLY58E, GLY58F, GLY60E, GLY60F, GLY61E, GLY61F, HIS66E, HIS66F, ILE100E, ILE100F, ILE101E, ILE101F, ILE13E, ILE13F, ILE3E, ILE3F, ILE85E, ILE85F, LEU106E, LEU106F, LEU113E, LEU113F, LEU115E, LEU115F, LEU30E, LEU30F, LEU31E, LEU31F, LEU57E, LEU57F, LEU5E, LEU5F, LEU78E, LEU78F, LEU87E, LEU87F, LEU91E, LEU91F, LYS95E, LYS95F, MET37E, MET37F, PHE67E, PHE67F, PHE80F, PRO116E, PRO116F, PRO11E, PRO11F, PRO1E, PRO1F, PRO4E, PRO4F, PRO79E, PRO79F, PRO7E, PRO7F, THR33E, THR33F, THR38E, THR38F, THR63E, THR63F, TRP98E, TRP98F, TYR114E, TYR114F, VAL112E, VAL112F, VAL12E, VAL12F, VAL2E, VAL2F, VAL39E, VAL39F, VAL56E, VAL56F
• E-K: ALA35E, ALA402K, ALA59E, ARG103E, ARG10E, ASN97E, ASP32E, ASP36E, CYS90E, GLN404K, GLN62E, GLN64E, GLY102E, GLY34E, GLY58E, GLY60E, GLY61E, HIS409K, ILE100E, LEU30E, LEU57E, LEU69E, LEU91E, MET37E, MET408K, PHE67E, PRO11E, PRO403K, PRO410K, PRO7E, SER55E, SER89E, THR33E, THR38E, THR54E, THR63E, TRP98E, VAL39E, VAL405K, VAL407K, VAL56E
• F-K: ALA35F, ALA402K, ALA59F, ALA8F, ALA99F, ARG103F, ARG10F, ASN97F, ASP32F, ASP36F, ASP93F, CYS90F, GLN404K, GLN62F, GLN64F, GLY102F, GLY34F, GLY58F, GLY60F, GLY61F, HIS409K, ILE100F, LEU30F, LEU57F, LEU69F, LEU91F, MET37F, MET408K, PHE67F, PRO403K, PRO410K, PRO7F, SER55F, THR38F, THR54F, THR63F, TRP98F, VAL39F, VAL405K, VAL407K, VAL56F