3R1F

crystal structure of a key regulator of virulence in mycobacterium tuberculosis

• Total interactions analyzed: 153
• Total true interactions: 14
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 146
  • Norm. En. per Res.: -3.711
• Hub Node: C(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	-26.1366	6.5851	-480.273	-499.8245	143	37	24	23076	9	59	68
C-D	-22.3845	4.5298	-480.345	-498.1997	145	38	26	23295	9	58	68
C-N	0.0	0.0	-0.1521	-0.1521	8	0	0	60	0	0	0
E-F	-42.5349	5.2872	-504.563	-541.8107	146	47	24	24003	9	62	73
G-H	-47.8848	10.3454	-443.819	-481.3584	143	27	22	21458	9	53	70
H-M	0.0	0.0	-0.0014	-0.0014	2	0	0	1	0	0	0
H-N	-14.1046	-14.7095	-26.139	-54.9531	21	2	0	1018	0	3	3
I-J	-34.307	8.9523	-442.577	-467.9317	143	34	22	21754	11	58	70
I-N	0.0	0.0	-0.0453	-0.0453	2	0	0	8	0	0	0
J-O	0.0	0.0	-0.0007	-0.0007	2	0	0	2	0	0	0
K-L	-32.3199	-6.8106	-442.347	-481.4775	142	26	24	22159	10	63	69
M-N	-33.2169	-1.5362	-454.265	-489.0181	139	42	23	22094	8	53	67
O-P	0.0	69.5473	-141.363	-71.8157	73	4	0	6380	0	12	16
Q-R	-44.0863	31.8496	-361.529	-373.7657	130	42	18	17779	6	43	44

Interface residues

• A-B: ALA103A, ALA103B, ALA106A, ALA106B, ALA112A, ALA112B, ALA113A, ALA113B, ALA127B, ALA31A, ALA31B, ALA32A, ALA32B, ALA35A, ALA35B, ARG100A, ARG100B, ARG101A, ARG101B, ARG105A, ARG105B, ARG11B, ARG120A, ARG120B, ARG125A, ARG125B, ARG126B, ARG21A, ARG21B, ARG69A, ARG69B, ARG95A, ARG95B, ASN66A, ASN66B, ASP119A, ASP119B, ASP122A, ASP122B, ASP131B, ASP85A, ASP85B, ASP96A, ASP96B, ASP97A, ASP97B, CYS92A, CYS92B, GLN104A, GLN104B, GLN114A, GLN114B, GLN115A, GLN115B, GLN89A, GLN89B, GLU123A, GLU123B, GLU128B, GLU28A, GLU28B, GLU36A, GLU36B, GLU87A, GLU87B, GLY108A, GLY108B, GLY129B, GLY20A, GLY20B, GLY37A, GLY37B, GLY98A, GLY98B, HIS107A, HIS107B, HIS24A, HIS24B, ILE102A, ILE102B, ILE121A, ILE121B, ILE130B, ILE38A, ILE38B, ILE70A, ILE70B, LEU109A, LEU109B, LEU118A, LEU118B, LEU124A, LEU124B, LEU12A, LEU12B, LEU33A, LEU33B, LEU84A, LEU84B, LEU88A, LEU88B, LEU91A, LEU91B, LYS116A, LYS116B, LYS34A, LYS34B, LYS71A, LYS71B, LYS83A, LYS83B, LYS86A, LYS86B, PHE67A, PHE67B, PHE68A, PHE68B, PRO110A, PRO110B, PRO18A, PRO18B, PRO19A, PRO19B, SER111A, SER111B, THR15A, THR15B, THR93A, THR93B, TRP90A, TRP90B, TYR17A, TYR17B, TYR80A, TYR80B, VAL117A, VAL117B, VAL16A, VAL16B, VAL29A, VAL29B, VAL99A, VAL99B
• C-D: ALA103C, ALA103D, ALA106C, ALA106D, ALA112C, ALA112D, ALA113C, ALA113D, ALA127D, ALA31C, ALA31D, ALA32C, ALA32D, ALA35C, ALA35D, ALA65C, ARG100C, ARG100D, ARG101C, ARG101D, ARG105C, ARG105D, ARG11D, ARG120C, ARG120D, ARG125C, ARG125D, ARG126C, ARG126D, ARG21C, ARG21D, ARG69C, ARG69D, ARG95C, ARG95D, ASN66C, ASN66D, ASP119C, ASP119D, ASP122C, ASP122D, ASP131D, ASP85C, ASP85D, ASP96C, ASP96D, ASP97D, CYS92C, CYS92D, GLN104C, GLN104D, GLN114C, GLN114D, GLN115C, GLN115D, GLN89C, GLN89D, GLU123C, GLU123D, GLU128D, GLU28C, GLU28D, GLU36C, GLU36D, GLU87C, GLU87D, GLY108C, GLY108D, GLY129D, GLY20C, GLY20D, GLY37C, GLY37D, GLY98C, GLY98D, HIS107C, HIS107D, HIS24C, HIS24D, ILE102C, ILE102D, ILE121C, ILE121D, ILE130D, ILE38C, ILE38D, ILE70C, ILE70D, LEU109C, LEU109D, LEU118C, LEU118D, LEU124C, LEU124D, LEU12C, LEU12D, LEU33C, LEU33D, LEU84C, LEU84D, LEU88C, LEU88D, LEU91C, LEU91D, LYS116C, LYS116D, LYS34C, LYS34D, LYS71C, LYS71D, LYS83C, LYS83D, LYS86C, LYS86D, PHE67C, PHE67D, PHE68C, PHE68D, PRO110C, PRO110D, PRO18C, PRO18D, PRO19C, PRO19D, SER111C, SER111D, THR15C, THR15D, THR93C, THR93D, TRP90C, TRP90D, TYR17C, TYR17D, TYR74C, TYR80C, TYR80D, VAL117C, VAL117D, VAL16C, VAL16D, VAL29C, VAL29D, VAL99C, VAL99D
• C-N: ALA59N, ASN52C, ASN55N, GLY58N, PRO56N, SER46C, SER50C, SER57N
• E-F: ALA103E, ALA103F, ALA106E, ALA106F, ALA112E, ALA112F, ALA113E, ALA113F, ALA127E, ALA127F, ALA31E, ALA31F, ALA32E, ALA32F, ALA35E, ALA35F, ARG100E, ARG100F, ARG101E, ARG101F, ARG105E, ARG105F, ARG11F, ARG120E, ARG120F, ARG125E, ARG125F, ARG126E, ARG126F, ARG21E, ARG21F, ARG69E, ARG69F, ARG95E, ARG95F, ASN66E, ASN66F, ASP119E, ASP119F, ASP122E, ASP122F, ASP131F, ASP85E, ASP85F, ASP96E, ASP96F, ASP97F, CYS92E, CYS92F, GLN104E, GLN104F, GLN114E, GLN114F, GLN115E, GLN115F, GLN89E, GLN89F, GLU123E, GLU123F, GLU128E, GLU128F, GLU28E, GLU28F, GLU36E, GLU36F, GLU87E, GLU87F, GLY108E, GLY108F, GLY129F, GLY20E, GLY20F, GLY37E, GLY37F, GLY98E, GLY98F, HIS107E, HIS107F, HIS24E, HIS24F, ILE102E, ILE102F, ILE121E, ILE121F, ILE130F, ILE38E, ILE38F, ILE70E, ILE70F, LEU109E, LEU109F, LEU118E, LEU118F, LEU124E, LEU124F, LEU12E, LEU12F, LEU33E, LEU33F, LEU84E, LEU84F, LEU88E, LEU88F, LEU91E, LEU91F, LYS116E, LYS116F, LYS34E, LYS34F, LYS71E, LYS71F, LYS83E, LYS83F, LYS86E, LYS86F, PHE67E, PHE67F, PHE68E, PHE68F, PRO110E, PRO110F, PRO18E, PRO18F, PRO19E, PRO19F, SER111E, SER111F, THR15E, THR15F, THR93E, THR93F, TRP90E, TRP90F, TYR17E, TYR17F, TYR74F, TYR80E, TYR80F, VAL117E, VAL117F, VAL16E, VAL16F, VAL29E, VAL29F, VAL99E, VAL99F
• G-H: ALA103G, ALA103H, ALA106G, ALA106H, ALA112G, ALA112H, ALA113G, ALA113H, ALA127H, ALA32G, ALA32H, ALA35G, ALA35H, ALA65G, ALA65H, ARG100G, ARG100H, ARG101G, ARG101H, ARG105G, ARG105H, ARG120G, ARG120H, ARG125G, ARG125H, ARG126G, ARG126H, ARG21G, ARG21H, ARG69G, ARG69H, ARG95G, ARG95H, ASN66G, ASN66H, ASP119G, ASP119H, ASP122G, ASP122H, ASP131H, ASP85G, ASP85H, ASP96G, ASP96H, ASP97H, CYS92G, CYS92H, GLN104G, GLN104H, GLN114G, GLN114H, GLN115G, GLN115H, GLN89G, GLN89H, GLU123G, GLU123H, GLU128H, GLU28G, GLU28H, GLU36G, GLU36H, GLU87G, GLU87H, GLY108G, GLY108H, GLY20G, GLY20H, GLY22G, GLY37G, GLY37H, GLY98G, GLY98H, HIS107G, HIS107H, HIS24G, HIS24H, ILE102G, ILE102H, ILE121G, ILE121H, ILE130H, ILE38G, ILE38H, ILE70G, ILE70H, LEU109G, LEU109H, LEU118G, LEU118H, LEU124G, LEU124H, LEU12G, LEU12H, LEU33G, LEU33H, LEU64H, LEU84G, LEU84H, LEU88G, LEU88H, LEU91G, LEU91H, LYS116G, LYS116H, LYS34G, LYS34H, LYS71G, LYS71H, LYS83G, LYS83H, LYS86G, LYS86H, PHE67G, PHE67H, PHE68G, PHE68H, PRO110G, PRO110H, PRO18G, PRO18H, PRO19G, PRO19H, SER111G, SER111H, THR15G, THR15H, THR93G, THR93H, TRP90G, TRP90H, TYR17G, TYR17H, TYR80G, TYR80H, VAL117G, VAL117H, VAL16G, VAL16H, VAL29G, VAL29H, VAL99G, VAL99H
• H-M: GLY20M, THR39H
• H-N: ALA59H, ARG53H, ASN55H, ASP77N, ASP78N, GLN47H, GLU79N, GLU82N, GLY58H, LEU48H, LYS71N, LYS83N, LYS86N, PRO43H, PRO56H, SER41H, SER57H, THR39H, THR60H, TYR44H, TYR80N
• I-J: ALA103I, ALA103J, ALA106I, ALA106J, ALA112I, ALA112J, ALA113I, ALA113J, ALA127J, ALA32I, ALA32J, ALA35I, ALA35J, ALA63I, ALA65I, ARG100I, ARG100J, ARG101I, ARG101J, ARG105I, ARG105J, ARG11J, ARG120I, ARG120J, ARG125I, ARG125J, ARG126I, ARG126J, ARG21I, ARG21J, ARG69I, ARG69J, ARG95I, ARG95J, ASN66I, ASN66J, ASP119I, ASP119J, ASP122I, ASP122J, ASP131J, ASP85I, ASP85J, ASP96I, ASP96J, ASP97I, ASP97J, CYS92I, CYS92J, GLN104I, GLN104J, GLN114I, GLN114J, GLN115I, GLN115J, GLN89I, GLN89J, GLU123I, GLU123J, GLU128J, GLU28I, GLU28J, GLU36I, GLU36J, GLU87I, GLU87J, GLY108I, GLY108J, GLY20I, GLY20J, GLY37I, GLY37J, GLY98I, GLY98J, HIS107I, HIS107J, HIS24I, HIS24J, ILE102I, ILE102J, ILE121I, ILE121J, ILE130J, ILE38I, ILE38J, ILE70I, ILE70J, LEU109I, LEU109J, LEU118I, LEU118J, LEU124I, LEU124J, LEU12I, LEU12J, LEU33I, LEU33J, LEU64I, LEU84I, LEU84J, LEU88I, LEU88J, LEU91I, LEU91J, LYS116I, LYS116J, LYS34J, LYS71I, LYS71J, LYS83I, LYS83J, LYS86I, LYS86J, PHE67I, PHE67J, PHE68I, PHE68J, PRO110I, PRO110J, PRO18I, PRO18J, PRO19I, PRO19J, SER111I, SER111J, THR15I, THR15J, THR93I, THR93J, TRP90I, TRP90J, TYR17I, TYR17J, TYR80I, TYR80J, VAL117I, VAL117J, VAL16I, VAL16J, VAL29I, VAL29J, VAL99I, VAL99J
• I-N: GLU79I, PRO43N
• J-O: THR39J, THR3O
• K-L: ALA103K, ALA103L, ALA106K, ALA106L, ALA112K, ALA112L, ALA113K, ALA113L, ALA127L, ALA32K, ALA32L, ALA35K, ALA35L, ALA63K, ALA65K, ARG100K, ARG100L, ARG101K, ARG101L, ARG105K, ARG105L, ARG120K, ARG120L, ARG125K, ARG125L, ARG126K, ARG126L, ARG21K, ARG21L, ARG69K, ARG69L, ARG95K, ARG95L, ASN66K, ASN66L, ASP119K, ASP119L, ASP122K, ASP122L, ASP131L, ASP85K, ASP96K, ASP96L, ASP97K, ASP97L, CYS92K, CYS92L, GLN104K, GLN104L, GLN114K, GLN114L, GLN115K, GLN115L, GLN89K, GLN89L, GLU123K, GLU123L, GLU128L, GLU28K, GLU28L, GLU36K, GLU36L, GLU87K, GLU87L, GLY108K, GLY108L, GLY20K, GLY20L, GLY37K, GLY37L, GLY98K, GLY98L, HIS107K, HIS107L, HIS24K, HIS24L, ILE102K, ILE102L, ILE121K, ILE121L, ILE130L, ILE38K, ILE38L, ILE70K, ILE70L, LEU109K, LEU109L, LEU118K, LEU118L, LEU124K, LEU124L, LEU12K, LEU12L, LEU33K, LEU33L, LEU64K, LEU84K, LEU84L, LEU88K, LEU88L, LEU91K, LEU91L, LYS116K, LYS116L, LYS34K, LYS34L, LYS71K, LYS71L, LYS83K, LYS83L, LYS86K, LYS86L, PHE67K, PHE67L, PHE68K, PHE68L, PRO110K, PRO110L, PRO18K, PRO18L, PRO19K, PRO19L, SER111K, SER111L, THR15K, THR15L, THR93K, THR93L, TRP90K, TRP90L, TYR17K, TYR17L, TYR80K, TYR80L, VAL117K, VAL117L, VAL16K, VAL16L, VAL29K, VAL29L, VAL99K, VAL99L
• M-N: ALA103M, ALA103N, ALA106M, ALA106N, ALA112M, ALA112N, ALA113M, ALA113N, ALA127N, ALA31N, ALA32M, ALA32N, ALA35M, ALA35N, ALA63M, ALA65N, ARG100M, ARG100N, ARG101M, ARG101N, ARG105M, ARG105N, ARG11N, ARG120M, ARG120N, ARG125M, ARG125N, ARG126N, ARG21M, ARG21N, ARG69M, ARG69N, ARG95M, ARG95N, ASN66M, ASN66N, ASP119M, ASP119N, ASP122M, ASP122N, ASP131N, ASP85M, ASP85N, ASP96N, ASP97N, CYS92N, GLN104M, GLN104N, GLN114M, GLN114N, GLN115M, GLN115N, GLN89M, GLN89N, GLU123M, GLU123N, GLU128N, GLU28M, GLU28N, GLU36M, GLU36N, GLU87M, GLU87N, GLY108M, GLY108N, GLY20M, GLY20N, GLY37M, GLY37N, GLY98N, HIS107M, HIS107N, HIS24M, HIS24N, ILE102M, ILE102N, ILE121M, ILE121N, ILE130N, ILE38M, ILE38N, ILE70M, ILE70N, LEU109M, LEU109N, LEU118M, LEU118N, LEU124M, LEU124N, LEU12M, LEU12N, LEU33M, LEU33N, LEU84M, LEU84N, LEU88M, LEU88N, LEU91M, LEU91N, LYS116M, LYS116N, LYS34M, LYS34N, LYS71M, LYS71N, LYS83M, LYS83N, LYS86M, LYS86N, PHE67M, PHE67N, PHE68M, PHE68N, PRO110M, PRO110N, PRO18M, PRO18N, PRO19M, PRO19N, SER111M, SER111N, THR15M, THR15N, THR93M, THR93N, TRP90M, TRP90N, TYR17M, TYR17N, TYR80M, TYR80N, VAL117M, VAL117N, VAL16M, VAL16N, VAL29M, VAL29N, VAL99M, VAL99N
• O-P: ALA32O, ALA32P, ALA35O, ALA35P, ALA63O, ALA65O, ARG21O, ARG21P, ARG69O, ARG69P, ASN66O, ASN66P, ASP85O, ASP85P, CYS92O, CYS92P, GLN89O, GLU28O, GLU28P, GLU36O, GLU36P, GLU87O, GLU87P, GLY20O, GLY20P, GLY37O, GLY37P, HIS24O, HIS24P, ILE38O, ILE38P, ILE70O, ILE70P, LEU12O, LEU12P, LEU33O, LEU33P, LEU64O, LEU84O, LEU84P, LEU88O, LEU88P, LEU91O, LEU91P, LYS34O, LYS34P, LYS71O, LYS71P, LYS83O, LYS83P, LYS86O, LYS86P, PHE67O, PHE67P, PHE68O, PHE68P, PRO18O, PRO18P, PRO19O, PRO19P, THR15O, THR15P, THR93P, TRP90O, TRP90P, TYR17O, TYR17P, TYR80O, TYR80P, VAL16O, VAL16P, VAL29O, VAL29P
• Q-R: ALA103Q, ALA103R, ALA106Q, ALA106R, ALA112Q, ALA113Q, ALA127R, ALA32Q, ALA32R, ALA35Q, ALA35R, ALA65Q, ARG100Q, ARG100R, ARG101Q, ARG101R, ARG105Q, ARG105R, ARG11R, ARG120R, ARG125R, ARG126R, ARG21Q, ARG21R, ARG69Q, ARG69R, ARG95Q, ARG95R, ASN66Q, ASN66R, ASP119R, ASP122R, ASP131R, ASP85Q, ASP85R, ASP96Q, ASP96R, ASP97Q, ASP97R, CYS92R, GLN104Q, GLN104R, GLN114Q, GLN114R, GLN115Q, GLN115R, GLN89Q, GLN89R, GLU123R, GLU128R, GLU28Q, GLU28R, GLU36Q, GLU36R, GLU87Q, GLU87R, GLY108Q, GLY129R, GLY20Q, GLY20R, GLY22Q, GLY37Q, GLY37R, GLY98Q, GLY98R, HIS107Q, HIS24Q, HIS24R, ILE102Q, ILE102R, ILE121R, ILE130R, ILE38Q, ILE38R, ILE70Q, ILE70R, LEU109Q, LEU118Q, LEU118R, LEU124R, LEU12Q, LEU12R, LEU33Q, LEU33R, LEU64Q, LEU64R, LEU84Q, LEU84R, LEU88Q, LEU88R, LEU91Q, LEU91R, LYS116Q, LYS116R, LYS34Q, LYS34R, LYS71Q, LYS71R, LYS83Q, LYS83R, LYS86Q, LYS86R, PHE67Q, PHE67R, PHE68Q, PHE68R, PRO110Q, PRO18Q, PRO18R, PRO19Q, PRO19R, SER111Q, THR15Q, THR15R, THR93Q, THR93R, TRP90Q, TRP90R, TYR17Q, TYR17R, TYR80Q, TYR80R, VAL117Q, VAL117R, VAL16Q, VAL16R, VAL29Q, VAL29R, VAL99Q, VAL99R