2Q7R

crystal structure of human flap with an iodinated analog of mk-591

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 125
  • Norm. En. per Res.: -2.8165
• Hub Node: A(2)

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	-37.4706	-26.4889	-288.107	-352.0665	125	35	17	12703	2	8	13
A-C	-31.8675	12.5934	-269.796	-289.07	128	68	13	13100	0	9	12
B-C	-15.18	59.6375	-281.678	-237.2205	124	34	16	12397	0	9	11
B-F	-15.752	-40.2153	-86.3297	-142.297	61	8	4	4026	2	6	0
D-E	-4.8877	-3.9258	-264.854	-273.6674	119	33	14	11783	0	9	11
D-F	-22.0618	-2.873	-280.302	-305.2368	130	80	16	13880	0	11	18
E-F	-29.8736	15.333	-285.415	-299.9556	128	50	15	12891	0	10	12

Interface residues

• A-B: ALA128A, ALA13B, ALA27B, ALA56A, ALA63A, ALA69A, ALA74A, ARG35B, ARG40B, ARG44A, ARG44B, ARG52A, ARG94B, ASN132A, ASN23B, ASN38B, ASN57A, ASN57B, ASN59A, ASN8A, ASN8B, ASP2B, ASP62A, ASP62B, CYS60A, CYS60B, GLN107A, GLN22B, GLN3B, GLN43A, GLN43B, GLN58A, GLN58B, GLU31B, GLU4A, GLU4B, GLU51A, GLY111A, GLY129A, GLY140A, GLY24B, GLY39B, GLY46A, GLY7B, HIS28B, HIS32B, ILE113A, ILE119A, ILE130A, ILE136A, ILE14B, ILE18B, LEU11B, LEU120A, LEU122A, LEU124A, LEU12B, LEU135A, LEU17B, LEU48A, LEU68A, LEU68B, LEU71A, LEU76A, LEU77A, LYS116A, LYS29B, PHE114A, PHE123A, PHE131A, PHE137A, PHE138A, PHE139A, PHE25B, PHE26B, PHE42A, PHE42B, PHE50A, PHE50B, PHE67A, PHE98B, PRO110A, PRO65A, PRO65B, SER108A, SER126A, SER19B, SER34B, SER41B, SER73A, THR106A, THR109A, THR16B, THR45A, THR45B, THR47A, THR55A, THR5A, THR5B, THR66A, THR66B, TRP72A, TRP72B, TYR101A, TYR112A, TYR133A, TYR134A, TYR54A, TYR54B, TYR64A, TYR64B, TYR97A, VAL10B, VAL127A, VAL15B, VAL20B, VAL21B, VAL30B, VAL53A, VAL53B, VAL61A, VAL61B, VAL6B, VAL70A, VAL9B
• A-C: ALA128C, ALA13A, ALA27A, ALA49C, ALA56C, ALA63C, ALA69C, ALA74C, ARG105C, ARG35A, ARG40A, ARG44A, ARG44C, ARG52C, ARG94A, ASN132C, ASN23A, ASN38A, ASN57A, ASN57C, ASN59C, ASN8A, ASN8C, ASP2A, ASP62A, ASP62C, CYS60A, GLN107C, GLN22A, GLN3A, GLN43A, GLN43C, GLN58A, GLN58C, GLN80A, GLU104C, GLU31A, GLU4A, GLU4C, GLU51A, GLU51C, GLY111C, GLY129C, GLY140C, GLY24A, GLY39A, GLY46A, GLY46C, GLY7A, HIS28A, HIS32A, ILE113C, ILE119C, ILE130C, ILE136C, ILE14A, ILE18A, LEU102C, LEU11A, LEU120C, LEU122C, LEU124C, LEU12A, LEU135C, LEU17A, LEU48C, LEU68A, LEU68C, LEU71C, LEU76C, LEU77C, LYS116C, PHE114C, PHE123C, PHE131C, PHE137C, PHE138C, PHE139C, PHE25A, PHE42A, PHE50A, PHE50C, PHE67C, PRO110C, PRO65A, PRO65C, SER108C, SER126C, SER141C, SER19A, SER34A, SER41A, SER73C, THR106C, THR109C, THR16A, THR45A, THR45C, THR47C, THR55A, THR55C, THR5A, THR5C, THR66C, TRP72A, TRP72C, TYR101C, TYR112C, TYR133C, TYR134C, TYR54A, TYR54C, TYR64A, TYR64C, TYR97C, VAL10A, VAL127C, VAL15A, VAL20A, VAL21A, VAL30A, VAL30C, VAL53C, VAL61A, VAL61C, VAL6A, VAL70C, VAL9A
• B-C: ALA128B, ALA13C, ALA27C, ALA56B, ALA63B, ALA69B, ALA74B, ARG105B, ARG35C, ARG40C, ARG44B, ARG44C, ARG52B, ARG94C, ASN132B, ASN23C, ASN38C, ASN57C, ASN59B, ASN59C, ASN8B, ASN8C, ASP2C, ASP62B, ASP62C, CYS60C, CYS78B, GLN107B, GLN22C, GLN3C, GLN43C, GLN58B, GLN58C, GLN80C, GLU31C, GLU33C, GLU4B, GLU4C, GLU51B, GLY103B, GLY111B, GLY129B, GLY140B, GLY24C, GLY39C, GLY7C, HIS28C, HIS32C, ILE113B, ILE119B, ILE130B, ILE136B, ILE14C, ILE18C, LEU11C, LEU120B, LEU122B, LEU124B, LEU12C, LEU135B, LEU17C, LEU48B, LEU68B, LEU68C, LEU71B, LEU76B, LEU77B, LYS116B, LYS29C, PHE114B, PHE123B, PHE131B, PHE137B, PHE138B, PHE139B, PHE25C, PHE26C, PHE42C, PHE50C, PHE67B, PRO110B, PRO65B, PRO65C, SER108B, SER126B, SER141B, SER19C, SER34C, SER41C, SER73B, THR106B, THR109B, THR16C, THR45B, THR45C, THR47B, THR55B, THR5C, THR66B, THR66C, TRP72B, TRP72C, TYR101B, TYR112B, TYR112C, TYR133B, TYR134B, TYR54B, TYR54C, TYR64B, TYR64C, TYR97B, VAL10C, VAL127B, VAL15C, VAL20C, VAL21C, VAL30C, VAL53C, VAL61B, VAL61C, VAL6C, VAL70B, VAL9C
• B-F: ALA128B, ALA128F, ALA86B, ALA86F, ARG117B, ARG117F, ASN132B, ASN132F, ASN145B, ASN145F, ASP142B, ASP142F, CYS78B, GLU144B, GLU144F, GLY129B, GLY129F, GLY140B, GLY140F, ILE118B, ILE118F, ILE119F, ILE136B, ILE147B, LEU120B, LEU120F, LEU122B, LEU122F, LEU124B, LEU124F, LEU135B, LEU135F, LEU88F, LYS96B, LYS96F, PHE121B, PHE121F, PHE123B, PHE123F, PHE131B, PHE131F, PHE137B, PHE137F, PHE138B, PHE138F, PHE139B, PHE139F, PHE143B, PHE143F, PHE85B, PHE85F, PHE92B, PHE92F, PRO82F, SER141B, SER141F, TYR134B, TYR146B, VAL127B, VAL127F, VAL93F
• D-E: ALA128D, ALA13E, ALA27E, ALA56D, ALA63D, ALA69D, ALA74D, ARG35E, ARG40E, ARG44D, ARG44E, ARG52D, ARG94E, ASN132D, ASN23E, ASN57E, ASN59D, ASN8D, ASN8E, ASP2E, ASP62D, ASP62E, CYS60E, GLN107D, GLN22E, GLN3E, GLN43D, GLN43E, GLN58D, GLN58E, GLU31E, GLU4D, GLU4E, GLU51D, GLY111D, GLY129D, GLY140D, GLY24E, GLY39E, GLY46D, GLY7E, HIS28E, HIS32E, ILE113D, ILE119D, ILE130D, ILE136D, ILE14E, ILE18E, LEU11E, LEU120D, LEU122D, LEU124D, LEU12E, LEU135D, LEU17E, LEU48D, LEU68D, LEU68E, LEU71D, LEU76D, LEU77D, LYS116D, LYS29E, PHE114D, PHE123D, PHE131D, PHE137D, PHE138D, PHE139D, PHE25E, PHE26E, PHE42E, PHE50D, PHE50E, PHE67D, PRO110D, PRO65D, PRO65E, SER108D, SER126D, SER141D, SER19E, SER34E, SER41E, SER73D, THR106D, THR109D, THR16E, THR45D, THR45E, THR55D, THR5D, THR5E, THR66D, THR66E, TRP72D, TRP72E, TYR101D, TYR112D, TYR133D, TYR134D, TYR54D, TYR54E, TYR64D, TYR64E, TYR97D, VAL10E, VAL127D, VAL15E, VAL20E, VAL21E, VAL30E, VAL53E, VAL61D, VAL61E, VAL6E, VAL70D, VAL9E
• D-F: ALA128F, ALA13D, ALA27D, ALA49F, ALA56F, ALA63F, ALA69F, ALA74F, ARG105F, ARG35D, ARG40D, ARG44D, ARG44F, ARG52F, ARG94D, ASN132F, ASN23D, ASN38D, ASN57D, ASN59F, ASN8D, ASP2D, ASP62D, ASP62F, CYS60D, CYS78F, GLN22D, GLN37D, GLN3D, GLN43D, GLN43F, GLN58D, GLN58F, GLN80D, GLU104F, GLU31D, GLU4D, GLU4F, GLU51D, GLU51F, GLY100F, GLY103F, GLY111F, GLY129F, GLY140F, GLY24D, GLY39D, GLY46D, GLY7D, HIS28D, HIS32D, ILE113F, ILE119F, ILE130F, ILE136F, ILE14D, ILE18D, LEU11D, LEU120F, LEU122F, LEU124F, LEU12D, LEU135F, LEU17D, LEU48F, LEU68D, LEU68F, LEU71F, LEU76F, LEU77F, LYS116F, LYS29D, PHE114F, PHE123F, PHE131F, PHE137F, PHE138F, PHE139F, PHE25D, PHE26D, PHE42D, PHE42F, PHE50D, PHE50F, PHE67F, PHE98F, PRO110F, PRO65D, PRO65F, SER108F, SER126F, SER19D, SER34D, SER41D, SER73F, THR106F, THR109F, THR16D, THR45D, THR45F, THR47D, THR47F, THR55F, THR5D, THR5F, THR66F, TRP72D, TRP72F, TYR101F, TYR112F, TYR133F, TYR134F, TYR54D, TYR54F, TYR64D, TYR64F, TYR97F, VAL10D, VAL127F, VAL15D, VAL20D, VAL21D, VAL30D, VAL53D, VAL53F, VAL61D, VAL61F, VAL6D, VAL70F, VAL9D
• E-F: ALA128E, ALA13F, ALA27F, ALA56E, ALA63E, ALA69E, ALA74E, ARG35F, ARG40F, ARG44E, ARG44F, ARG52E, ARG94F, ASN132E, ASN23F, ASN38F, ASN57F, ASN59E, ASN59F, ASN8E, ASN8F, ASP2F, ASP62E, ASP62F, CYS60F, GLN107E, GLN22F, GLN37F, GLN3F, GLN43E, GLN43F, GLN58E, GLN58F, GLN80F, GLU31F, GLU33F, GLU4E, GLU4F, GLU51E, GLU51F, GLY111E, GLY129E, GLY140E, GLY24F, GLY39F, GLY46E, GLY7F, HIS28F, HIS32F, ILE113E, ILE119E, ILE130E, ILE136E, ILE14F, ILE18F, LEU11F, LEU120E, LEU122E, LEU124E, LEU12F, LEU135E, LEU17F, LEU48E, LEU68E, LEU68F, LEU71E, LEU76E, LEU77E, LYS116E, LYS29F, PHE114E, PHE123E, PHE131E, PHE137E, PHE138E, PHE139E, PHE25F, PHE26F, PHE42F, PHE50E, PHE50F, PHE67E, PRO110E, PRO65E, PRO65F, SER108E, SER126E, SER19F, SER34F, SER41F, SER73E, THR106E, THR109E, THR16F, THR36F, THR45E, THR45F, THR47E, THR55E, THR55F, THR5E, THR5F, THR66E, THR66F, TRP72E, TRP72F, TYR101E, TYR112E, TYR133E, TYR134E, TYR54E, TYR54F, TYR64E, TYR64F, TYR97E, VAL10F, VAL127E, VAL15F, VAL20F, VAL21F, VAL30F, VAL53E, VAL53F, VAL61E, VAL61F, VAL6F, VAL70E, VAL9F