3LIN

crystal structure of htlv protease complexed with the inhibitor, kni- 10562

• Total interactions analyzed: 66
• Total true interactions: 21
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 125
  • Norm. En. per Res.: -6.8755
• 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	-214.8638	-20.6053	-623.967	-859.4361	125	33	26	23237	4	14	13
A-D	-18.1807	-2.2547	-96.1624	-116.5978	57	3	2	4732	0	5	4
A-E	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
B-E	-27.2457	-1.8642	-102.106	-131.2159	56	4	2	4930	0	5	5
B-F	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
C-D	-195.4855	-21.9692	-610.718	-828.1727	126	33	24	23065	4	14	13
C-F	-30.3925	-2.0524	-99.7695	-132.2144	56	3	2	4808	0	5	6
C-H	0.0	0.0	-0.0074	-0.0074	3	0	0	8	0	0	0
E-F	-190.0022	-15.0749	-610.307	-815.3841	126	26	25	23218	4	14	13
E-G	0.0	0.0	-2.1462	-2.1462	21	0	0	320	0	3	2
E-H	-35.0378	6.6588	-56.6945	-85.0735	25	5	0	1661	0	6	7
F-H	0.0	0.0	-0.3621	-0.3621	9	0	0	75	0	2	1
F-I	0.0	0.0	504.444	504.444	15	16	0	236	0	0	0
F-K	0.0	0.0	-11.7493	-11.7493	19	1	0	594	0	3	1
G-H	-211.2672	-19.8999	-604.07	-835.2371	126	30	25	23141	4	14	13
G-J	-25.1003	-1.2449	-98.8632	-125.2083	57	6	2	4911	0	5	6
H-K	-28.9666	-2.3877	-99.0505	-130.4048	59	3	2	4839	0	5	5
I-J	-217.6819	-17.5664	-590.133	-825.3813	125	26	24	22674	4	14	13
I-L	-23.0951	-2.1656	-105.359	-130.6197	58	6	2	4946	0	5	5
J-L	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	0	0
K-L	-217.5477	-16.1868	-624.483	-858.2175	125	28	24	23363	4	14	13

Interface residues

• A-B: ALA105A, ALA105B, ALA35A, ALA35B, ALA59A, ALA59B, ALA8A, ALA8B, ARG103A, ARG103B, ARG10A, ARG10B, ARG81A, ARG81B, ARG9A, ARG9B, ASN96A, ASN96B, 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, PHE80A, PHE80B, 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-D: ALA15D, ALA29D, ALA43D, ALA99D, ARG77A, ASN48A, ASN48D, ASN96D, ASN97D, ASP18A, ASP93D, GLN108A, GLN16D, GLN20A, GLU28D, HIS23A, HIS23D, ILE27D, ILE40D, ILE42D, ILE85A, LEU44D, LEU51A, LEU72A, LEU75A, LEU87A, LYS14D, LYS25D, LYS52A, LYS95D, PHE45D, PRO24A, PRO24D, PRO41D, PRO50A, PRO73A, PRO84A, SER22A, SER22D, SER46A, SER46D, SER47A, SER47D, SER71A, SER89A, THR19A, THR21A, THR26D, THR49A, THR70A, THR88A, THR94D, TRP98D, VAL12D, VAL17D, VAL74A, VAL86A
• A-E: LEU57A, LYS52E
• B-E: ALA15B, ALA29B, ALA43B, ALA99B, ARG77E, ASN48E, ASN96B, ASN97B, ASP18E, ASP93B, GLN108E, GLN16B, GLN20E, GLU28B, HIS23B, HIS23E, ILE27B, ILE40B, ILE42B, LEU44B, LEU51E, LEU72E, LEU75E, LEU87E, LYS14B, LYS25B, LYS52E, LYS95B, PHE45B, PHE45E, PRO24B, PRO24E, PRO41B, PRO50E, PRO73E, PRO84E, SER22B, SER22E, SER46B, SER46E, SER47B, SER47E, SER71E, SER89E, THR19E, THR21E, THR26B, THR49E, THR70E, THR88E, THR94B, TRP98B, VAL12B, VAL17B, VAL74E, VAL86E
• B-F: ARG9B, ARG9F
• C-D: ALA105C, ALA105D, ALA35C, ALA35D, ALA59C, ALA59D, ALA8C, ALA8D, ARG103C, ARG103D, ARG10C, ARG10D, ARG81C, ARG81D, ARG9C, ARG9D, ASN96C, ASN96D, 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, PHE80C, PHE80D, PRO116C, PRO116D, PRO11C, PRO11D, PRO1C, PRO1D, PRO4C, PRO4D, PRO79C, PRO79D, PRO7C, PRO7D, THR33C, THR33D, THR38C, THR38D, THR63C, THR63D, TRP98C, TRP98D, TYR114C, TYR114D, VAL112C, VAL112D, VAL12C, VAL12D, VAL2C, VAL2D, VAL39C, VAL39D, VAL56C, VAL56D
• C-F: ALA15F, ALA29F, ALA43F, ALA99F, 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, PHE45C, 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
• C-H: ASN48H, ASN53C, PRO50H
• E-F: ALA105E, ALA105F, ALA35E, ALA35F, ALA59E, ALA59F, ALA8E, ALA8F, ARG103E, ARG103F, ARG10E, ARG10F, ARG81E, ARG81F, ARG9E, ARG9F, ASN96E, ASN96F, ASP104E, ASP104F, ASP32E, ASP32F, ASP36E, ASP36F, ASP65E, ASP65F, ASP6E, ASP6F, ASP93E, ASP93F, CYS109E, CYS109F, GLN107E, GLN107F, GLN108E, GLN108F, GLN110E, GLN110F, GLN62E, GLN62F, GLN64E, 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, PHE80E, 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-G: ALA43E, ASN48E, ASP65E, ASP65G, GLN62G, GLN64G, GLY60G, GLY61G, HIS66E, HIS66G, ILE42E, LEU51E, LYS68E, LYS68G, LYS95E, LYS95G, SER47E, THR49E, THR63G, THR94E, THR94G
• E-H: ASN53E, ASN53H, ASP65E, ASP65H, GLN62E, GLN62H, GLN64E, GLN64H, GLY61H, HIS66E, HIS66H, LYS68E, LYS68H, LYS95E, LYS95H, PHE67E, PHE67H, SER55E, SER55H, THR54E, THR54H, THR63E, THR63H, VAL56E, VAL56H
• F-H: ASN48H, ASP65F, ASP65H, GLN62F, GLY60F, GLY61F, LYS95F, LYS95H, SER47H
• F-I: ALA43F, ASN48F, ILE42F, LEU44F, LEU51F, LEU5I, PHE45F, PRO50F, SER22F, SER46F, SER47F, THR19F, THR21F, THR49F, VAL92F
• F-K: ASN48K, ASN53F, ASN53K, ASP65F, ASP65K, GLN62F, GLN64F, ILE42K, LEU51K, LYS52K, LYS68F, LYS68K, LYS95F, PRO50K, SER47K, SER55F, THR49K, THR94F, THR94K
• G-H: ALA105G, ALA105H, ALA35G, ALA35H, ALA59G, ALA59H, ALA8G, ALA8H, ARG103G, ARG103H, ARG10G, ARG10H, ARG81G, ARG81H, ARG9G, ARG9H, ASN96G, ASN96H, ASP104G, ASP104H, ASP32G, ASP32H, ASP36G, ASP36H, ASP65G, ASP65H, ASP6G, ASP6H, ASP93G, ASP93H, CYS109G, CYS109H, GLN107G, GLN107H, GLN108G, GLN108H, GLN110G, GLN110H, GLN62G, GLN62H, GLN64G, GLN64H, GLY102G, GLY102H, GLY111G, GLY111H, GLY34G, GLY34H, GLY58G, GLY58H, GLY60G, GLY60H, GLY61G, GLY61H, HIS66G, HIS66H, ILE100G, ILE100H, ILE101G, ILE101H, ILE13G, ILE13H, ILE3G, ILE3H, ILE85G, ILE85H, LEU106G, LEU106H, LEU113G, LEU113H, LEU115G, LEU115H, LEU30G, LEU30H, LEU31G, LEU31H, LEU57G, LEU57H, LEU5G, LEU5H, LEU78G, LEU78H, LEU87G, LEU87H, LEU91G, LEU91H, LYS95G, LYS95H, MET37G, MET37H, PHE67G, PHE67H, PHE80G, PHE80H, PRO116G, PRO116H, PRO11G, PRO11H, PRO1G, PRO1H, PRO4G, PRO4H, PRO79G, PRO79H, PRO7G, PRO7H, THR33G, THR33H, THR38G, THR38H, THR63G, THR63H, TRP98G, TRP98H, TYR114G, TYR114H, VAL112G, VAL112H, VAL12G, VAL12H, VAL2G, VAL2H, VAL39G, VAL39H, VAL56G, VAL56H
• G-J: ALA15J, ALA29J, ALA43J, ALA99J, ARG77G, ASN48G, ASN48J, ASN96J, ASN97J, ASP18G, ASP93J, GLN108G, GLN16J, GLN20G, GLU28J, HIS23G, HIS23J, ILE27J, ILE40J, ILE42J, ILE85G, LEU44J, LEU51G, LEU72G, LEU75G, LEU87G, LYS14J, LYS25J, LYS52G, LYS95J, PHE45J, PRO24G, PRO24J, PRO41J, PRO50G, PRO73G, PRO84G, SER22G, SER22J, SER46G, SER46J, SER47G, SER47J, SER71G, SER89G, THR19G, THR21G, THR26J, THR49G, THR70G, THR88G, THR94J, TRP98J, VAL12J, VAL17J, VAL74G, VAL86G
• H-K: ALA15H, ALA29H, ALA43H, ALA99H, ARG77K, ASN48H, ASN48K, ASN96H, ASN97H, ASP18K, ASP93H, GLN108K, GLN16H, GLN20K, GLU28H, HIS23H, HIS23K, ILE13H, ILE27H, ILE40H, ILE42H, ILE85K, LEU44H, LEU51K, LEU72K, LEU75K, LEU87K, LYS14H, LYS25H, LYS52K, LYS95H, PHE45H, PHE45K, PRO24H, PRO24K, PRO41H, PRO50K, PRO73K, PRO84K, SER22H, SER22K, SER46H, SER46K, SER47H, SER47K, SER71K, SER89K, THR19K, THR21K, THR26H, THR49K, THR70K, THR88K, THR94H, TRP98H, VAL12H, VAL17H, VAL74K, VAL86K
• I-J: ALA105I, ALA105J, ALA35I, ALA35J, ALA59I, ALA59J, ALA8I, ALA8J, ARG103I, ARG103J, ARG10I, ARG10J, ARG81I, ARG81J, ARG9I, ARG9J, ASN96I, ASN96J, ASP104I, ASP104J, ASP32I, ASP32J, ASP36I, ASP36J, ASP65J, ASP6I, ASP6J, ASP93I, ASP93J, CYS109I, CYS109J, GLN107I, GLN107J, GLN108I, GLN108J, GLN110I, GLN110J, GLN62I, GLN62J, GLN64I, GLN64J, GLY102I, GLY102J, GLY111I, GLY111J, GLY34I, GLY34J, GLY58I, GLY58J, GLY60I, GLY60J, GLY61I, GLY61J, HIS66I, HIS66J, ILE100I, ILE100J, ILE101I, ILE101J, ILE13I, ILE13J, ILE3I, ILE3J, ILE85I, ILE85J, LEU106I, LEU106J, LEU113I, LEU113J, LEU115I, LEU115J, LEU30I, LEU30J, LEU31I, LEU31J, LEU57I, LEU57J, LEU5I, LEU5J, LEU78I, LEU78J, LEU87I, LEU87J, LEU91I, LEU91J, LYS95I, LYS95J, MET37I, MET37J, PHE67I, PHE67J, PHE80I, PHE80J, PRO116I, PRO116J, PRO11I, PRO11J, PRO1I, PRO1J, PRO4I, PRO4J, PRO79I, PRO79J, PRO7I, PRO7J, THR33I, THR33J, THR38I, THR38J, THR63I, THR63J, TRP98I, TRP98J, TYR114I, TYR114J, VAL112I, VAL112J, VAL12I, VAL12J, VAL2I, VAL2J, VAL39I, VAL39J, VAL56I, VAL56J
• I-L: ALA15L, ALA29L, ALA43L, ALA99L, ARG77I, ASN48I, ASN48L, ASN96L, ASN97L, ASP18I, ASP93L, GLN108I, GLN16L, GLN20I, GLU28L, HIS23I, HIS23L, ILE27L, ILE40L, ILE42L, ILE85I, LEU44L, LEU51I, LEU72I, LEU75I, LEU87I, LYS14L, LYS25L, LYS52I, LYS95L, PHE45I, PHE45L, PRO24I, PRO24L, PRO41L, PRO50I, PRO73I, PRO84I, SER22I, SER22L, SER46I, SER46L, SER47I, SER47L, SER71I, SER89I, THR19I, THR21I, THR26L, THR49I, THR70I, THR88I, THR94L, TRP98L, VAL12L, VAL17L, VAL74I, VAL86I
• J-L: ARG9J, ARG9L
• K-L: ALA105K, ALA105L, ALA35K, ALA35L, ALA59K, ALA59L, ALA8K, ALA8L, ARG103K, ARG103L, ARG10K, ARG10L, ARG81K, ARG81L, ARG9K, ARG9L, ASN96K, ASN96L, ASP104K, ASP104L, ASP32K, ASP32L, ASP36K, ASP36L, ASP65L, ASP6K, ASP6L, ASP93K, ASP93L, CYS109K, CYS109L, GLN107K, GLN107L, GLN108K, GLN108L, GLN110K, GLN110L, GLN62K, GLN62L, GLN64K, GLN64L, GLY102K, GLY102L, GLY111K, GLY111L, GLY34K, GLY34L, GLY58K, GLY58L, GLY60K, GLY60L, GLY61K, GLY61L, HIS66K, HIS66L, ILE100K, ILE100L, ILE101K, ILE101L, ILE13K, ILE13L, ILE3K, ILE3L, ILE85K, ILE85L, LEU106K, LEU106L, LEU113K, LEU113L, LEU115K, LEU115L, LEU30K, LEU30L, LEU31K, LEU31L, LEU57K, LEU57L, LEU5K, LEU5L, LEU78K, LEU78L, LEU87K, LEU87L, LEU91K, LEU91L, LYS95K, LYS95L, MET37K, MET37L, PHE67K, PHE67L, PHE80K, PHE80L, PRO116K, PRO116L, PRO11K, PRO11L, PRO1K, PRO1L, PRO4K, PRO4L, PRO79K, PRO79L, PRO7K, PRO7L, THR33K, THR33L, THR38K, THR38L, THR63K, THR63L, TRP98K, TRP98L, TYR114K, TYR114L, VAL112K, VAL112L, VAL12K, VAL12L, VAL2K, VAL2L, VAL39K, VAL39L, VAL56K, VAL56L