3JWD

structure of hiv-1 gp120 with gp41-interactive region: layered architecture and basis of conformational mobility

• Total interactions analyzed: 28
• Total true interactions: 8
• Strongest Interaction:
  • Chains: B-P
  • Int. Res.: 51
  • Norm. En. per Res.: -3.6152
• 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-C	-71.7793	-28.7346	-254.348	-354.8619	106	11	1	10067	5	29	27
A-L	-3.6302	0.0	-79.1296	-82.7598	40	3	0	3398	0	3	0
A-H	-23.9165	-58.3528	-80.4879	-162.7572	51	3	0	3406	7	19	11
L-H	-40.3117	-9.1716	-445.277	-494.7603	186	15	16	17811	3	19	11
B-D	-72.2756	-44.9162	-254.679	-371.8708	104	11	1	9674	5	28	25
B-O	0.0	0.0	-87.3235	-87.3235	39	0	1	3581	0	3	0
B-P	-21.0737	-82.3786	-80.9249	-184.3772	51	7	0	3577	5	19	11
O-P	-29.1593	-29.0518	-469.3	-527.5111	194	16	18	18883	2	19	15

Interface residues

• A-C: ALA281A, ARG1058C, ARG1059C, ARG456A, ARG469A, ARG476A, ARG480A, ASN1030C, ASN1032C, ASN1039C, ASN1052C, ASN276A, ASN280A, ASN425A, ASN460A, ASN462A, ASP1056C, ASP1063C, ASP1088C, ASP279A, ASP368A, ASP457A, ASP474A, ASP477A, GLN1025C, GLN1033C, GLN1040C, GLN1064C, GLN363A, GLN428A, GLU102A, GLU1085C, GLU1087C, GLU370A, GLY1038C, GLY1041C, GLY1047C, GLY124A, GLY198A, GLY366A, GLY367A, GLY431A, GLY458A, GLY459A, GLY471A, GLY472A, GLY473A, HIS1027C, HIS105A, ILE1024C, ILE1034C, ILE1036C, ILE1083C, ILE284A, ILE371A, ILE424A, ILE467A, LEU1037C, LEU1044C, LEU1061C, LEU453A, LEU454A, LYS1022C, LYS1029C, LYS1035C, LYS1046C, LYS1090C, LYS282A, LYS362A, LYS429A, LYS432A, LYS97A, MET426A, MET475A, PHE1026C, PHE1043C, PHE1067C, PHE468A, PRO1048C, PRO369A, PRO470A, SER1023C, SER1031C, SER1042C, SER1049C, SER1060C, SER256A, SER257A, SER364A, SER365A, SER461A, THR1045C, THR123A, THR278A, THR283A, THR455A, TRP1028C, TRP1062C, TRP375A, TRP427A, TYR384A, VAL1086C, VAL255A, VAL275A, VAL372A, VAL430A
• A-L: ALA204A, ALA436A, ALA91L, ASN92L, ASP1L, ASP28L, CYS119A, CYS205A, GLN203A, GLN27L, GLN3L, GLN422A, GLN90L, GLY68L, ILE201A, ILE29L, ILE2L, ILE423A, ILE439A, LEU122A, LYS121A, LYS207A, MET434A, PHE94L, PHE96L, PRO118A, PRO206A, PRO437A, PRO438A, SER26L, SER30L, SER93L, THR202A, THR31L, THR69L, THR97L, TRP32L, TYR435A, VAL120A, VAL200A
• A-H: ALA433A, ALA436A, ALA55H, ALA60H, ARG419A, ARG64H, ASN100H, ASN425A, ASP31H, ASP368A, ASP52H, ASP54H, ASP56H, GLN422A, GLU370A, GLU53H, GLU61H, GLU98H, GLY198A, ILE201A, ILE420A, ILE423A, ILE424A, ILE51H, LEU122A, LEU50H, LEU99H, LYS121A, LYS421A, LYS432A, MET434A, MET58H, PHE32H, PRO369A, PRO437A, PRO438A, PRO52H, SER199A, SER30H, THR202A, THR373A, THR57H, TRP47H, TYR33H, TYR35H, TYR384A, TYR435A, TYR59H, VAL120A, VAL200A, VAL372A
• L-H: ALA100H, ALA125H, ALA130L, ALA136H, ALA137H, ALA168H, ALA34L, ALA43L, ALA50L, ALA51L, ALA60H, ALA91L, ALA93H, ALA94H, ARG38H, ARG64H, ASN100H, ASN101H, ASN137L, ASN138L, ASN158L, ASN92L, ASP122L, ASP144H, ASP167L, ASP170L, ASP1L, ASP95H, CYS134L, CYS140H, CYS88L, CYS92H, GLN105H, GLN124L, GLN160L, GLN171H, GLN37L, GLN38L, GLN39H, GLN55L, GLN6H, GLN89L, GLN90L, GLU123L, GLU161L, GLU165L, GLU212H, GLU213L, GLU46H, GLU61H, GLU98H, GLY100L, GLY101L, GLY104H, GLY106H, GLY133H, GLY139H, GLY157L, GLY162H, GLY174H, GLY212L, GLY41L, GLY42H, GLY44H, GLY49H, GLY99L, HIS164H, ILE117L, ILE2L, ILE48L, LEU124H, LEU125L, LEU135L, LEU136L, LEU138H, LEU141H, LEU170H, LEU175H, LEU175L, LEU178H, LEU181L, LEU33L, LEU45H, LEU46L, LEU47L, LEU50H, LEU54L, LEU99H, LYS126L, LYS129H, LYS143H, LYS169L, LYS207L, LYS209H, LYS214H, LYS39L, LYS42L, LYS43H, LYS45L, LYS62H, MET48H, MET58H, PHE100H, PHE116L, PHE118L, PHE122H, PHE139L, PHE166H, PHE209L, PHE63H, PHE94L, PHE96L, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO167H, PRO40L, PRO44L, SER114L, SER120H, SER121L, SER127H, SER127L, SER128H, SER131L, SER159L, SER161H, SER162L, SER172H, SER173H, SER174L, SER176L, SER177H, SER177L, SER179H, SER180H, SER186H, SER208L, SER56L, SER93L, THR102L, THR129L, THR135H, THR160H, THR164L, THR165H, THR172L, THR178L, THR180L, THR183H, THR53L, THR57H, THR85L, THR97L, TRP103H, TRP32L, TRP35L, TRP36H, TRP47H, TRP97H, TYR173L, TYR176H, TYR33H, TYR35H, TYR36L, TYR49L, TYR59H, TYR86L, TYR87L, TYR91H, VAL102H, VAL115L, VAL121H, VAL132L, VAL133L, VAL163H, VAL163L, VAL169H, VAL181H, VAL182H, VAL184H, VAL211H, VAL37H, VAL89H
• B-D: ALA281B, ARG1058D, ARG1059D, ARG456B, ARG469B, ARG476B, ARG480B, ASN1030D, ASN1032D, ASN1039D, ASN1052D, ASN276B, ASN280B, ASN425B, ASN460B, ASN462B, ASP1056D, ASP1063D, ASP1088D, ASP279B, ASP368B, ASP457B, ASP474B, ASP477B, GLN1025D, GLN1033D, GLN1040D, GLN1064D, GLN363B, GLN428B, GLU102B, GLU1085D, GLU1087D, GLU370B, GLY1038D, GLY1041D, GLY1047D, GLY124B, GLY198B, GLY366B, GLY367B, GLY431B, GLY458B, GLY459B, GLY471B, GLY472B, GLY473B, HIS1027D, HIS105B, ILE1024D, ILE1034D, ILE1036D, ILE284B, ILE371B, ILE424B, ILE467B, LEU1037D, LEU1044D, LEU1061D, LEU453B, LEU454B, LYS1022D, LYS1029D, LYS1035D, LYS1046D, LYS1090D, LYS282B, LYS362B, LYS429B, LYS432B, LYS97B, MET426B, MET475B, PHE1026D, PHE1043D, PHE1067D, PHE468B, PRO1048D, PRO369B, SER1023D, SER1031D, SER1042D, SER1049D, SER1060D, SER256B, SER257B, SER364B, SER365B, SER461B, THR1045D, THR123B, THR278B, THR283B, THR455B, TRP1028D, TRP1062D, TRP375B, TRP427B, TYR384B, VAL1086D, VAL255B, VAL275B, VAL372B, VAL430B
• B-O: ALA204B, ALA436B, ALA91O, ASN92O, ASP1O, ASP28O, CYS119B, CYS205B, GLN203B, GLN27O, GLN3O, GLN422B, GLN90O, ILE201B, ILE29O, ILE2O, ILE423B, ILE439B, LEU122B, LYS121B, LYS207B, MET434B, PHE94O, PHE96O, PRO118B, PRO206B, PRO437B, PRO438B, SER26O, SER30O, SER93O, THR202B, THR31O, THR69O, THR97O, TRP32O, TYR435B, VAL120B, VAL200B
• B-P: ALA433B, ALA436B, ALA55P, ALA60P, ARG419B, ARG64P, ASN100P, ASN425B, ASP31P, ASP368B, ASP52P, ASP54P, ASP56P, GLN422B, GLU53P, GLU61P, GLU98P, GLY198B, GLY367B, ILE201B, ILE420B, ILE423B, ILE424B, ILE51P, LEU122B, LEU50P, LEU99P, LYS121B, LYS421B, LYS432B, MET434B, MET58P, PHE32P, PRO369B, PRO437B, PRO438B, PRO52P, SER199B, SER30P, THR202B, THR373B, THR57P, TRP47P, TYR33P, TYR35P, TYR384B, TYR435B, TYR59P, VAL120B, VAL200B, VAL372B
• O-P: ALA100P, ALA125P, ALA130O, ALA136P, ALA137P, ALA168P, ALA193O, ALA34O, ALA43O, ALA50O, ALA51O, ALA60P, ALA91O, ALA93P, ALA94P, ARG142O, ARG38P, ARG64P, ASN100P, ASN101P, ASN137O, ASN138O, ASN158O, ASN210O, ASN92O, ASP122O, ASP144P, ASP167O, ASP170O, ASP1O, ASP95P, CYS134O, CYS140P, CYS194O, CYS88O, CYS92P, GLN105P, GLN124O, GLN160O, GLN166O, GLN171P, GLN37O, GLN38O, GLN39P, GLN55O, GLN89O, GLN90O, GLU123O, GLU161O, GLU165O, GLU213O, GLU46P, GLU61P, GLU98P, GLY100O, GLY101O, GLY104P, GLY106P, GLY133P, GLY134P, GLY139P, GLY157O, GLY162P, GLY41O, GLY42P, GLY44P, GLY49P, GLY99O, HIS164P, ILE117O, ILE2O, ILE48O, ILE51P, LEU124P, LEU125O, LEU135O, LEU136O, LEU138P, LEU141P, LEU170P, LEU175O, LEU175P, LEU178P, LEU179O, LEU181O, LEU33O, LEU45P, LEU46O, LEU47O, LEU50P, LEU54O, LEU99P, LYS103O, LYS126O, LYS129P, LYS143P, LYS169O, LYS207O, LYS209P, LYS210P, LYS39O, LYS42O, LYS43P, LYS45O, LYS62P, MET48P, MET58P, PHE100P, PHE116O, PHE118O, PHE122P, PHE139O, PHE166P, PHE209O, PHE63P, PHE94O, PHE96O, PHE98O, PRO119O, PRO120O, PRO123P, PRO126P, PRO167P, PRO40O, PRO44O, SER114O, SER120P, SER121O, SER127O, SER127P, SER130P, SER131O, SER132P, SER159O, SER161P, SER162O, SER168O, SER172P, SER173P, SER174O, SER176O, SER177O, SER177P, SER179P, SER180P, SER208O, SER56O, SER93O, THR129O, THR131P, THR135P, THR160P, THR164O, THR165P, THR172O, THR178O, THR180O, THR183P, THR206O, THR31O, THR53O, THR57P, THR85O, THR97O, TRP103P, TRP32O, TRP35O, TRP36P, TRP47P, TRP97P, TYR173O, TYR176P, TYR192O, TYR33P, TYR35P, TYR36O, TYR49O, TYR59P, TYR86O, TYR87O, TYR91P, VAL102P, VAL115O, VAL121P, VAL132O, VAL133O, VAL163O, VAL163P, VAL169P, VAL181P, VAL182P, VAL211P, VAL37P, VAL89P