3KLE

crystal structure of azt-resistant hiv-1 reverse transcriptase crosslinked to a dsdna with a bound excision product, aztppppa

• Total interactions analyzed: 120
• Total true interactions: 10
• Strongest Interaction:
  • Chains: I-J
  • Int. Res.: 266
  • Norm. En. per Res.: -3.3889
• Hub Node: A(4)

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	-102.3573	-34.8971	-731.192	-868.4464	263	57	7	31241	1	57	52
A-F	0.0	-0.3938	-75.0623	-75.4561	53	4	0	3636	0	18	17
A-J	0.0	0.0	-9.0186	-9.0186	6	5	0	419	0	4	5
A-N	-11.3149	-2.1955	-34.8681	-48.3784	41	3	0	1896	0	8	10
B-F	0.0	0.0	-0.2824	-0.2824	8	0	0	57	0	5	4
B-J	0.0	0.0	-0.104	-0.104	6	0	0	42	0	5	1
E-F	-92.9803	-35.6379	-744.01	-872.6282	261	61	8	31516	2	57	52
E-J	-34.4066	-5.3165	-30.1262	-69.8493	44	7	0	2327	0	10	8
I-J	-106.0842	-33.956	-761.402	-901.4422	266	65	6	32187	2	56	55
M-N	-94.7548	-39.9449	-694.722	-829.4217	256	54	6	30684	1	56	53

Interface residues

• A-B: ALA129B, ALA158A, ALA288B, ALA408A, ALA437A, ALA502A, ALA508A, ALA534A, ALA538A, ALA98A, ARG143B, ARG277B, ARG284B, ARG356A, ARG358A, ARG463A, ASN136B, ASN137B, ASN255B, ASN265B, ASN363B, ASN418B, ASN460A, ASN494A, ASN545A, ASN54B, ASN57B, ASP121A, ASP17B, ASP256B, ASP364B, ASP498A, ASP86A, GLN161A, GLN182A, GLN23B, GLN258B, GLN330B, GLN332B, GLN334B, GLN367B, GLN373A, GLN394B, GLN407A, GLN464A, GLN500A, GLN507A, GLN547A, GLN85A, GLN91A, GLU138B, GLU169A, GLU28B, GLU291B, GLU29B, GLU370A, GLU378A, GLU396B, GLU399B, GLU404A, GLU404B, GLU413A, GLU42B, GLU430A, GLU432A, GLU438A, GLU53B, GLU546A, GLU89A, GLY141B, GLY155A, GLY262B, GLY285B, GLY333B, GLY335B, GLY384A, GLY436A, GLY462A, GLY504A, GLY51B, GLY541A, GLY543A, GLY544A, GLY93A, GLY99A, HIS361B, HIS96A, ILE132B, ILE135B, ILE142B, ILE159A, ILE178A, ILE180A, ILE257B, ILE274B, ILE31B, ILE329B, ILE380A, ILE382A, ILE393B, ILE411A, ILE434A, ILE495A, ILE505A, ILE50B, ILE542A, ILE94A, LEU100A, LEU168A, LEU260B, LEU264B, LEU26B, LEU279B, LEU282B, LEU283B, LEU289B, LEU368B, LEU391B, LEU422B, LEU425B, LEU429A, LEU503A, LEU533A, LEU551A, LEU92A, LYS101A, LYS11A, LYS13A, LYS154A, LYS166A, LYS172A, LYS173A, LYS20B, LYS22B, LYS249B, LYS259B, LYS263B, LYS275B, LYS281B, LYS287B, LYS30B, LYS32B, LYS331B, LYS366A, LYS366B, LYS374A, LYS385A, LYS395B, LYS424B, LYS431A, LYS43B, LYS461A, LYS49B, LYS540A, MET164A, MET184A, MET230A, PHE130B, PHE160A, PHE389A, PHE416B, PHE440A, PHE87A, PRO133B, PRO140B, PRO157A, PRO19B, PRO25B, PRO321A, PRO387A, PRO392B, PRO412A, PRO420B, PRO421B, PRO433A, PRO52B, PRO537A, PRO55B, PRO59B, PRO95A, PRO97A, PRO9A, SER134B, SER156A, SER162A, SER163A, SER268B, SER280B, SER379A, SER499A, THR131B, THR139B, THR165A, THR253B, THR27B, THR286B, THR290B, THR362A, THR362B, THR369A, THR369B, THR376A, THR377A, THR386A, THR397B, THR39B, THR400B, THR403A, THR403B, THR409A, THR419B, THR439A, THR459A, THR497A, THR58B, THR7A, TRP153A, TRP229A, TRP24B, TRP266B, TRP337B, TRP383A, TRP398A, TRP398B, TRP401A, TRP401B, TRP402A, TRP406A, TRP410A, TRP426B, TRP535A, TRP88A, TYR181A, TYR183A, TYR188A, TYR319A, TYR354A, TYR405A, TYR405B, TYR441A, TYR501A, TYR532A, TYR56B, VAL10A, VAL179A, VAL21B, VAL254B, VAL261B, VAL276B, VAL292B, VAL365B, VAL372A, VAL381A, VAL417B, VAL423B, VAL435A, VAL458A, VAL493A, VAL496A, VAL536A, VAL548A, VAL8A, VAL90A
• A-F: ARG143A, ARG83A, ASN54A, ASP17A, ASP320F, ASP86F, GLN161F, GLN343F, GLN91F, GLU169F, GLU53A, GLU79A, GLU89F, GLY15A, GLY18A, GLY316F, GLY51A, GLY93F, HIS96F, ILE94F, LEU12A, LEU92F, LYS126A, LYS13A, LYS166F, LYS172F, LYS20A, LYS22A, LYS323F, LYS385F, MET164F, MET16A, PRO140A, PRO14A, PRO19A, PRO321F, PRO52A, PRO55A, PRO95F, PRO97F, SER162F, SER163F, SER322F, THR165F, TRP383F, TRP88F, TYR127A, TYR318F, TYR319F, TYR56A, VAL21A, VAL317F, VAL90F
• A-J: ALA98J, GLY99J, LEU560A, LYS101J, LYS102J, VAL559A
• A-N: ARG211A, ARG211N, GLN174A, GLN207A, GLU122A, GLU203A, GLU204A, GLU44A, GLU6A, GLU6N, GLY213A, GLY213N, GLY45A, HIS208A, ILE167N, ILE2A, ILE5A, ILE5N, LEU205A, LEU209A, LYS166N, LYS173A, LYS173N, LYS201A, PHE116N, PHE171A, PRO119A, PRO119N, PRO170A, PRO1A, PRO4A, PRO4N, SER117N, SER163N, SER3A, SER3N, THR200A, THR7N, TRP212A, TRP212N, VAL118N
• B-F: ARG211F, ASP123B, GLY15B, LYS126B, LYS166F, LYS173F, PRO14B, TRP212F
• B-J: ARG277B, ARG284B, GLY273J, ILE309J, LYS275J, PRO272J
• E-F: ALA129F, ALA158E, ALA288F, ALA408E, ALA437E, ALA502E, ALA508E, ALA534E, ALA538E, ALA98E, ARG143F, ARG277F, ARG284F, ARG356E, ARG358E, ASN136F, ASN137F, ASN255F, ASN265F, ASN363F, ASN418F, ASN460E, ASN494E, ASN545E, ASN54F, ASN57F, ASP121E, ASP17F, ASP256F, ASP364F, ASP498E, ASP86E, GLN161E, GLN182E, GLN23F, GLN258F, GLN330F, GLN332F, GLN334F, GLN367F, GLN373E, GLN394F, GLN407E, GLN464E, GLN500E, GLN507E, GLN547E, GLN85E, GLN91E, GLU138F, GLU169E, GLU28F, GLU291F, GLU29F, GLU370E, GLU378E, GLU396F, GLU399F, GLU404E, GLU404F, GLU413E, GLU42F, GLU430E, GLU432E, GLU438E, GLU53F, GLU546E, GLU89E, GLY141F, GLY155E, GLY262F, GLY285F, GLY333F, GLY335F, GLY384E, GLY436E, GLY462E, GLY504E, GLY51F, GLY541E, GLY543E, GLY544E, GLY93E, GLY99E, HIS361F, HIS96E, ILE132F, ILE135F, ILE142F, ILE159E, ILE178E, ILE180E, ILE257F, ILE274F, ILE31F, ILE329F, ILE380E, ILE382E, ILE393F, ILE411E, ILE434E, ILE495E, ILE505E, ILE506E, ILE50F, ILE542E, ILE94E, LEU100E, LEU168E, LEU260F, LEU264F, LEU26F, LEU279F, LEU282F, LEU283F, LEU289F, LEU368F, LEU391F, LEU422F, LEU425F, LEU429E, LEU503E, LEU533E, LEU551E, LEU92E, LYS101E, LYS11E, LYS13E, LYS154E, LYS166E, LYS172E, LYS173E, LYS20F, LYS22F, LYS249F, LYS259F, LYS263F, LYS275F, LYS281F, LYS287F, LYS30F, LYS32F, LYS331F, LYS366E, LYS366F, LYS374E, LYS385E, LYS395F, LYS424F, LYS431E, LYS43F, LYS461E, LYS49F, LYS540E, MET164E, MET184E, MET230E, PHE130F, PHE160E, PHE389E, PHE416F, PHE440E, PHE87E, PRO133F, PRO140F, PRO157E, PRO19F, PRO25F, PRO321E, PRO387E, PRO392F, PRO412E, PRO420F, PRO421F, PRO433E, PRO52F, PRO537E, PRO55F, PRO59F, PRO95E, PRO97E, PRO9E, SER134F, SER156E, SER162E, SER163E, SER268F, SER280F, SER379E, SER499E, THR131F, THR139F, THR165E, THR253F, THR27F, THR286F, THR290F, THR362E, THR362F, THR369E, THR369F, THR376E, THR377E, THR386E, THR397F, THR39F, THR400F, THR403E, THR409E, THR419F, THR439E, THR459E, THR497E, THR58F, THR7E, TRP229E, TRP24F, TRP266F, TRP337F, TRP383E, TRP398E, TRP398F, TRP401E, TRP401F, TRP402E, TRP406E, TRP410E, TRP426F, TRP535E, TRP88E, TYR181E, TYR183E, TYR188E, TYR319E, TYR354E, TYR405E, TYR405F, TYR441E, TYR501E, TYR532E, TYR56F, VAL10E, VAL179E, VAL21F, VAL254F, VAL261F, VAL276F, VAL292F, VAL365F, VAL372E, VAL381E, VAL417F, VAL423F, VAL435E, VAL458E, VAL493E, VAL496E, VAL536E, VAL548E, VAL8E, VAL90E
• E-J: ARG125E, ARG211E, ARG211J, ASN175E, GLN174E, GLN207E, GLU122E, GLU203E, GLU204E, GLU44E, GLU6E, GLU6J, GLY213J, GLY45E, HIS208E, ILE167J, ILE2E, ILE5E, ILE5J, LEU205E, LEU209E, LEU210E, LYS166J, LYS173E, LYS173J, LYS201E, PHE116J, PHE160J, PHE171E, PRO119E, PRO119J, PRO170E, PRO1E, PRO4E, PRO4J, SER117J, SER3E, SER3J, THR200E, THR7J, TRP212E, TRP212J, VAL118J, VAL148J
• I-J: ALA129J, ALA158I, ALA288J, ALA408I, ALA437I, ALA502I, ALA508I, ALA534I, ALA538I, ALA98I, ARG143J, ARG277J, ARG284J, ARG356I, ARG358I, ARG463I, ASN136J, ASN137J, ASN255J, ASN265J, ASN363J, ASN418J, ASN460I, ASN494I, ASN545I, ASN54J, ASN57J, ASP121I, ASP17J, ASP186I, ASP256J, ASP364J, ASP498I, ASP86I, GLN161I, GLN182I, GLN23J, GLN258J, GLN330J, GLN332J, GLN334J, GLN367J, GLN373I, GLN394J, GLN407I, GLN464I, GLN500I, GLN507I, GLN547I, GLN85I, GLN91I, GLU138J, GLU169I, GLU28J, GLU291J, GLU29J, GLU370I, GLU378I, GLU396J, GLU399I, GLU399J, GLU404I, GLU404J, GLU413I, GLU42J, GLU430I, GLU432I, GLU438I, GLU53J, GLU546I, GLU89I, GLY141J, GLY155I, GLY262J, GLY285J, GLY333J, GLY335J, GLY384I, GLY436I, GLY462I, GLY504I, GLY51J, GLY541I, GLY543I, GLY544I, GLY93I, GLY99I, HIS361J, HIS96I, ILE132J, ILE135J, ILE142J, ILE159I, ILE178I, ILE180I, ILE257J, ILE31J, ILE329J, ILE380I, ILE382I, ILE393J, ILE411I, ILE434I, ILE495I, ILE505I, ILE506I, ILE50J, ILE542I, ILE94I, LEU100I, LEU149I, LEU168I, LEU187I, LEU260J, LEU264J, LEU26J, LEU279J, LEU282J, LEU283J, LEU289J, LEU368J, LEU391J, LEU422J, LEU425J, LEU429I, LEU503I, LEU533I, LEU551I, LEU92I, LYS101I, LYS11I, LYS13I, LYS154I, LYS166I, LYS172I, LYS173I, LYS20J, LYS22J, LYS249J, LYS259J, LYS263J, LYS281J, LYS287J, LYS30J, LYS32J, LYS331J, LYS350I, LYS366I, LYS366J, LYS374I, LYS385I, LYS395J, LYS424J, LYS431I, LYS43J, LYS461I, LYS49J, LYS540I, MET164I, MET184I, MET230I, PHE130J, PHE160I, PHE389I, PHE416J, PHE440I, PHE87I, PRO133J, PRO140J, PRO157I, PRO19J, PRO25J, PRO321I, PRO387I, PRO392J, PRO412I, PRO420J, PRO421J, PRO433I, PRO52J, PRO537I, PRO55J, PRO59J, PRO95I, PRO97I, PRO9I, SER134J, SER156I, SER162I, SER163I, SER268J, SER280J, SER379I, SER499I, THR131J, THR139J, THR165I, THR253J, THR27J, THR286J, THR290J, THR362J, THR369I, THR369J, THR376I, THR377I, THR386I, THR397J, THR39J, THR400J, THR403I, THR409I, THR419J, THR439I, THR459I, THR497I, THR58J, THR7I, TRP153I, TRP229I, TRP24J, TRP266J, TRP337J, TRP383I, TRP398I, TRP398J, TRP401I, TRP401J, TRP402I, TRP406I, TRP410I, TRP426J, TRP535I, TRP88I, TYR181I, TYR183I, TYR188I, TYR318I, TYR319I, TYR354I, TYR405I, TYR405J, TYR441I, TYR501I, TYR532I, TYR56J, VAL10I, VAL179I, VAL21J, VAL254J, VAL261J, VAL276J, VAL292J, VAL365J, VAL372I, VAL381I, VAL417J, VAL423J, VAL435I, VAL458I, VAL493I, VAL496I, VAL536I, VAL548I, VAL8I, VAL90I
• M-N: ALA129N, ALA158M, ALA288N, ALA408M, ALA437M, ALA502M, ALA508M, ALA534M, ALA538M, ALA98M, ARG143N, ARG277N, ARG284N, ARG356M, ARG358M, ASN136N, ASN137N, ASN255N, ASN265N, ASN363N, ASN418N, ASN460M, ASN494M, ASN545M, ASN54N, ASN57N, ASP121M, ASP186M, ASP256N, ASP364N, ASP498M, ASP86M, GLN161M, GLN182M, GLN23N, GLN258N, GLN330N, GLN332N, GLN334N, GLN367N, GLN373M, GLN394N, GLN407M, GLN464M, GLN500M, GLN507M, GLN547M, GLN85M, GLN91M, GLU138N, GLU169M, GLU28N, GLU291N, GLU29N, GLU370M, GLU378M, GLU396N, GLU399N, GLU404M, GLU404N, GLU413M, GLU42N, GLU430M, GLU432M, GLU438M, GLU53N, GLU546M, GLU89M, GLY141N, GLY155M, GLY262N, GLY285N, GLY333N, GLY335N, GLY384M, GLY436M, GLY462M, GLY504M, GLY51N, GLY541M, GLY543M, GLY544M, GLY93M, GLY99M, HIS361N, HIS96M, ILE132N, ILE135N, ILE142N, ILE159M, ILE178M, ILE180M, ILE257N, ILE31N, ILE329N, ILE380M, ILE382M, ILE393N, ILE411M, ILE434M, ILE495M, ILE505M, ILE50N, ILE542M, ILE94M, LEU100M, LEU168M, LEU187M, LEU264N, LEU26N, LEU279N, LEU282N, LEU283N, LEU289N, LEU368N, LEU391N, LEU422N, LEU425N, LEU429M, LEU503M, LEU533M, LEU551M, LEU92M, LYS101M, LYS11M, LYS13M, LYS154M, LYS166M, LYS172M, LYS173M, LYS20N, LYS22N, LYS249N, LYS259N, LYS263N, LYS281N, LYS287N, LYS30N, LYS32N, LYS331N, LYS366M, LYS366N, LYS374M, LYS385M, LYS395N, LYS424N, LYS431M, LYS43N, LYS461M, LYS49N, LYS540M, MET164M, MET184M, MET230M, PHE130N, PHE160M, PHE389M, PHE416N, PHE440M, PHE87M, PRO133N, PRO140N, PRO157M, PRO19N, PRO25N, PRO321M, PRO387M, PRO392N, PRO412M, PRO420N, PRO421N, PRO433M, PRO52N, PRO537M, PRO55N, PRO59N, PRO95M, PRO97M, PRO9M, SER134N, SER156M, SER162M, SER163M, SER268N, SER280N, SER379M, SER499M, THR131N, THR139N, THR165M, THR253N, THR27N, THR286N, THR290N, THR362N, THR369M, THR369N, THR376M, THR377M, THR386M, THR397N, THR39N, THR400N, THR403M, THR409M, THR419N, THR439M, THR459M, THR497M, THR58N, TRP229M, TRP24N, TRP266N, TRP337N, TRP383M, TRP398M, TRP398N, TRP401M, TRP401N, TRP402M, TRP406M, TRP410M, TRP426N, TRP535M, TRP88M, TYR181M, TYR183M, TYR188M, TYR319M, TYR354M, TYR405M, TYR405N, TYR441M, TYR501M, TYR532M, TYR56N, VAL10M, VAL179M, VAL21N, VAL254N, VAL261N, VAL276N, VAL292N, VAL365N, VAL372M, VAL381M, VAL417N, VAL423N, VAL435M, VAL458M, VAL493M, VAL496M, VAL536M, VAL548M, VAL8M, VAL90M