3ITH

crystal structure of the hiv-1 reverse transcriptase bound to a 6-vinylpyrimidine inhibitor

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 257
  • Norm. En. per Res.: -3.1575
• Hub Node: B(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	-98.1789	-37.6936	-675.601	-811.4735	257	62	7	29332	3	55	51
B-C	0.0	0.0	-0.2967	-0.2967	6	0	0	73	0	2	1
B-D	0.0	5.6683	-1.3861	4.2822	22	0	0	338	0	19	11
C-D	-89.2408	-22.3769	-667.211	-778.8287	255	54	7	29893	1	56	51

Interface residues

• A-B: ALA129B, ALA158A, ALA288B, ALA408A, ALA437A, 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, ASP86A, CYS280B, GLN161A, GLN182A, GLN23B, GLN258B, GLN269A, GLN269B, GLN330B, GLN332B, GLN334B, GLN336B, GLN367B, GLN373A, GLN394B, GLN407A, GLN464A, GLN500A, GLN507A, GLN547A, GLN85A, GLN91A, GLU138B, GLU169A, GLU28B, GLU291B, GLU29B, GLU370A, GLU378A, GLU396B, GLU399A, GLU399B, GLU404A, GLU404B, GLU413A, GLU432A, GLU438A, GLU53B, GLU546A, GLU89A, GLY141B, GLY155A, GLY262B, GLY285B, GLY333B, GLY335B, GLY359A, GLY384A, GLY436A, GLY462A, GLY504A, GLY51B, GLY541A, GLY543A, GLY544A, GLY93A, GLY99A, HIS539A, HIS96A, ILE132B, ILE135B, ILE142B, ILE159A, ILE180A, ILE257B, 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, LEU503A, LEU533A, LEU92A, LYS101A, LYS11A, LYS126B, LYS13A, LYS154A, LYS166A, LYS172A, LYS173A, LYS20B, LYS22B, LYS259B, LYS263B, LYS275B, LYS281B, LYS287B, LYS30B, LYS32B, LYS331B, LYS366A, LYS366B, LYS374A, LYS385A, LYS395B, LYS424B, LYS431A, LYS461A, LYS49B, LYS540A, MET164A, MET230A, MET357B, PHE130B, PHE160A, PHE389A, PHE416B, PHE440A, PHE87A, PRO133B, PRO140B, PRO14A, PRO157A, PRO19B, PRO25B, PRO321A, PRO387A, PRO392B, PRO412A, PRO420B, PRO421B, PRO433A, PRO52B, PRO537A, PRO55B, PRO59B, PRO95A, PRO97A, PRO9A, SER134B, SER162A, SER163A, SER268B, SER379A, SER499A, THR131B, THR139B, THR165A, THR253B, THR27B, THR286B, THR290B, THR362B, THR369A, THR376A, THR377A, THR386A, THR397B, THR39B, THR400B, THR403A, THR403B, THR409A, THR419B, THR439A, THR459A, THR497A, THR58B, THR7A, TRP229A, TRP24B, TRP266B, TRP337B, TRP383A, TRP398A, TRP398B, TRP401A, TRP401B, TRP402A, TRP406A, TRP410A, TRP535A, TRP88A, TYR127B, TYR181A, TYR183A, TYR188A, TYR232A, 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
• B-C: GLU194B, GLY196B, GLY436C, ILE195B, LYS104B, VAL435C
• B-D: ARG199D, ARG358D, ASP237B, ASP250B, ASP250D, GLU194B, GLU194D, GLU291D, ILE195D, ILE293B, LYS104B, LYS104D, LYS238B, LYS238D, LYS249B, LYS249D, PRO294B, SER251B, SER251D, THR240B, VAL292B, VAL292D
• C-D: ALA129D, ALA158C, ALA288D, ALA408C, ALA437C, ALA534C, ALA538C, ALA98C, ARG143D, ARG277D, ARG284D, ARG356C, ARG358C, ARG358D, ARG463C, ASN136D, ASN137D, ASN255D, ASN265D, ASN363D, ASN418D, ASN460C, ASN494C, ASN545C, ASN54D, ASN57D, ASP121C, ASP17D, ASP256D, ASP364D, ASP86C, CYS280D, GLN161C, GLN182C, GLN23D, GLN258D, GLN269C, GLN330D, GLN332D, GLN334D, GLN336D, GLN367D, GLN373C, GLN394D, GLN407C, GLN464C, GLN500C, GLN507C, GLN547C, GLN85C, GLN91C, GLU138D, GLU169C, GLU28D, GLU291D, GLU29D, GLU370C, GLU378C, GLU396D, GLU399C, GLU399D, GLU404C, GLU404D, GLU413C, GLU42D, GLU432C, GLU438C, GLU53D, GLU546C, GLU89C, GLY141D, GLY155C, GLY262D, GLY285D, GLY333D, GLY335D, GLY359C, GLY384C, GLY436C, GLY462C, GLY504C, GLY51D, GLY541C, GLY543C, GLY544C, GLY93C, GLY99C, HIS361D, HIS539C, HIS96C, ILE132D, ILE135D, ILE142D, ILE159C, ILE180C, ILE257D, ILE274D, ILE31D, ILE329D, ILE375C, ILE380C, ILE382C, ILE393D, ILE411C, ILE434C, ILE495C, ILE50D, ILE542C, ILE94C, LEU100C, LEU168C, LEU264D, LEU26D, LEU279D, LEU282D, LEU283D, LEU289D, LEU368D, LEU391D, LEU422D, LEU425D, LEU503C, LEU533C, LEU551C, LEU92C, LYS101C, LYS11C, LYS126D, LYS13C, LYS154C, LYS166C, LYS172C, LYS173C, LYS20D, LYS22D, LYS259D, LYS263D, LYS275D, LYS281D, LYS287D, LYS30D, LYS32D, LYS331D, LYS366C, LYS366D, LYS374C, LYS385C, LYS395D, LYS431C, LYS43D, LYS461C, LYS49D, LYS540C, MET164C, MET230C, MET357C, MET357D, PHE130D, PHE160C, PHE389C, PHE416D, PHE440C, PHE87C, PRO133D, PRO140D, PRO14C, PRO157C, PRO19D, PRO25D, PRO321C, PRO387C, PRO392D, PRO412C, PRO420D, PRO421D, PRO433C, PRO52D, PRO537C, PRO55D, PRO59D, PRO95C, PRO97C, PRO9C, SER134D, SER156C, SER162C, SER163C, SER268D, SER379C, THR131D, THR139D, THR165C, THR253D, THR27D, THR286D, THR290D, THR362D, THR369C, THR369D, THR376C, THR377C, THR386C, THR397D, THR400D, THR403C, THR403D, THR409C, THR419D, THR439C, THR459C, THR58D, TRP229C, TRP24D, TRP266D, TRP337D, TRP383C, TRP398C, TRP398D, TRP401C, TRP401D, TRP402C, TRP406C, TRP410C, TRP535C, TRP88C, TYR181C, TYR183C, TYR188C, TYR232C, TYR318C, TYR319C, TYR405C, TYR405D, TYR441C, TYR532C, TYR56D, VAL10C, VAL179C, VAL21D, VAL254D, VAL261D, VAL276D, VAL365D, VAL372C, VAL381C, VAL417D, VAL423D, VAL435C, VAL458C, VAL493C, VAL496C, VAL536C, VAL548C, VAL8C, VAL90C