2AJ3

crystal structure of a cross-reactive hiv-1 neutralizing cd4-binding site antibody fab m18

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: E-F
  • Int. Res.: 200
  • Norm. En. per Res.: -3.1069
• 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	-34.7348	-44.9998	-521.495	-601.2296	200	26	11	20991	2	22	28
A-D	-11.9882	-14.1868	-29.0408	-55.2158	34	4	0	1727	2	4	2
B-C	0.0	0.0	-0.1	-0.1	4	0	0	23	0	0	0
B-D	-10.9178	-33.911	-84.4168	-129.2456	46	3	1	3690	1	5	3
C-D	-27.5001	-42.3938	-487.891	-557.7849	198	19	10	20272	2	20	27
C-F	-3.3047	-16.2652	-22.6	-42.1699	35	7	0	1424	2	3	2
D-E	0.0	0.0	-0.0733	-0.0733	4	0	0	23	0	0	0
D-F	-8.6378	-4.3955	-60.1951	-73.2284	44	6	1	3219	0	1	3
E-F	-50.213	-47.1857	-523.991	-621.3897	200	22	10	20814	2	23	26

Interface residues

• A-B: ALA125B, ALA130A, ALA137B, ALA168B, ALA34A, ALA43A, ALA51A, ALA93B, ARG100B, ARG105B, ARG142A, ARG38B, ARG93A, ARG94B, ARG97B, ASN137A, ASN138A, ASN168A, ASN210A, ASN50B, ASN58B, ASN60B, ASP101B, ASP122A, ASP144B, ASP167A, ASP170A, ASP42A, ASP56B, CYS134A, CYS140B, CYS216B, CYS88A, CYS92B, GLN100A, GLN124A, GLN160A, GLN166A, GLN171B, GLN37A, GLN39B, GLN55A, GLN6A, GLN89A, GLU123A, GLU161A, GLU165A, GLU213A, GLU46B, GLU6B, GLY100B, GLY101A, GLY104B, GLY106B, GLY128A, GLY133B, GLY139B, GLY162B, GLY174B, GLY212A, GLY41A, GLY42B, GLY44B, GLY49B, GLY99A, HIS164B, HIS90A, HIS96B, HIS98B, ILE100B, ILE117A, ILE48B, LEU100B, LEU124B, LEU125A, LEU135A, LEU136A, LEU138B, LEU141B, LEU170B, LEU175A, LEU175B, LEU178B, LEU179A, LEU181A, LEU33A, LEU38A, LEU45B, LEU46A, LEU47A, LEU4B, LEU63B, LEU91A, LYS126A, LYS129B, LYS143B, LYS169A, LYS207A, LYS209B, LYS214B, LYS31A, LYS43B, LYS45A, LYS92A, MET48A, PHE100B, PHE116A, PHE118A, PHE122B, PHE139A, PHE166B, PHE209A, PHE32A, PHE98A, PRO100B, PRO119A, PRO120A, PRO123B, PRO126B, PRO167B, PRO40A, PRO44A, PRO61B, PRO95A, SER100B, SER114A, SER120B, SER121A, SER127A, SER127B, SER128B, SER130B, SER131A, SER132B, SER136B, SER159A, SER161B, SER162A, SER172B, SER173B, SER174A, SER176A, SER177A, SER177B, SER179B, SER180B, SER208A, SER215B, SER50A, SER56A, SER62B, THR129A, THR131B, THR135B, THR164A, THR165B, THR172A, THR178A, THR180A, THR183B, THR35B, THR39A, THR53A, THR57B, THR85A, THR89B, THR97A, TRP103B, TRP35A, TRP36B, TRP47B, TYR102B, TYR173A, TYR176B, TYR186A, TYR192A, TYR36A, TYR49A, TYR52B, TYR59B, TYR86A, TYR87A, TYR91B, TYR94A, TYR95B, TYR96A, VAL115A, VAL121B, VAL132A, VAL133A, VAL142B, VAL163A, VAL163B, VAL169B, VAL181B, VAL182B, VAL184B, VAL207B, VAL211B, VAL37B
• A-D: ALA112A, ALA193A, ALA27D, ASN152A, ASN210A, ASN30D, ASN31D, ASP53D, ASP56D, GLU213A, GLY55D, ILE117A, LEU201A, LYS190A, LYS207A, MET71D, PHE116A, PHE209A, PRO113A, SER114A, SER208A, SER28D, SER54D, SER74D, THR206A, THR73D, TYR192A, TYR32D, TYR33D, TYR52D, VAL115A, VAL191A, VAL196A, VAL205A
• B-C: GLY133B, PHE32C, SER187B, TYR94C
• B-D: ALA125B, ALA137B, ARG100D, ARG97D, ASN30D, ASN31D, ASN58D, ASP217B, ASP53D, ASP56D, CYS216B, GLU212B, GLY100D, GLY133B, GLY134B, GLY190B, GLY55D, HIS96D, HIS98D, ILE100D, LEU189B, LYS129B, LYS214B, PHE99D, PRO100D, PRO126B, PRO185B, PRO213B, SER127B, SER128B, SER130B, SER132B, SER136B, SER186B, SER187B, SER188B, SER215B, SER28D, SER54D, THR131B, THR135B, THR191B, TYR32D, TYR33D, TYR52D, TYR95D
• C-D: ALA125D, ALA130C, ALA137D, ALA168D, ALA34C, ALA43C, ALA51C, ALA93D, ARG100D, ARG105D, ARG142C, ARG38D, ARG93C, ARG94D, ARG97D, ASN137C, ASN138C, ASN168C, ASN210C, ASN50D, ASN58D, ASN60D, ASP101D, ASP122C, ASP144D, ASP167C, ASP170C, ASP42C, ASP56D, CYS134C, CYS140D, CYS88C, CYS92D, GLN100C, GLN124C, GLN160C, GLN166C, GLN171D, GLN37C, GLN39D, GLN55C, GLN89C, GLU123C, GLU161C, GLU165C, GLU212D, GLU213C, GLU46D, GLU6D, GLY100D, GLY101C, GLY104D, GLY106D, GLY133D, GLY139D, GLY162D, GLY174D, GLY41C, GLY42D, GLY44D, GLY49D, GLY99C, HIS164D, HIS90C, HIS96D, HIS98D, ILE117C, ILE48D, LEU100D, LEU124D, LEU125C, LEU135C, LEU136C, LEU138D, LEU141D, LEU170D, LEU175C, LEU175D, LEU178D, LEU181C, LEU33C, LEU38C, LEU45D, LEU46C, LEU47C, LEU4D, LEU63D, LEU91C, LYS103C, LYS126C, LYS129D, LYS143D, LYS169C, LYS207C, LYS209D, LYS210D, LYS214D, LYS31C, LYS43D, LYS45C, LYS92C, MET48C, PHE100D, PHE10C, PHE116C, PHE118C, PHE122D, PHE139C, PHE166D, PHE209C, PHE32C, PHE98C, PRO100D, PRO119C, PRO120C, PRO123D, PRO126D, PRO167D, PRO40C, PRO44C, PRO61D, PRO95C, SER100D, SER114C, SER120D, SER121C, SER127C, SER127D, SER128D, SER130D, SER131C, SER132D, SER136D, SER159C, SER161D, SER162C, SER172D, SER173D, SER174C, SER176C, SER177C, SER177D, SER179D, SER180D, SER208C, SER215D, SER50C, SER56C, SER62D, THR129C, THR131D, THR135D, THR164C, THR165D, THR172C, THR178C, THR180C, THR183D, THR206C, THR35D, THR39C, THR53C, THR57D, THR85C, THR89D, THR97C, TRP103D, TRP35C, TRP36D, TRP47D, TYR102D, TYR173C, TYR176D, TYR192C, TYR33D, TYR36C, TYR49C, TYR52D, TYR59D, TYR86C, TYR87C, TYR91D, TYR94C, TYR95D, TYR96C, VAL115C, VAL121D, VAL132C, VAL133C, VAL142D, VAL163C, VAL163D, VAL169D, VAL181D, VAL182D, VAL191C, VAL211D, VAL37D
• C-F: ALA112C, ALA193C, ALA27F, ASN210C, ASN30F, ASN31F, ASP53F, ASP56F, CYS194C, GLU213C, GLY55F, ILE117C, LEU201C, LYS190C, LYS207C, MET71F, PHE116C, PHE209C, PRO113C, PRO204C, SER114C, SER203C, SER208C, SER28F, SER54F, THR206C, THR73F, TYR192C, TYR32F, TYR33F, TYR52F, VAL115C, VAL191C, VAL196C, VAL205C
• D-E: GLY133D, PHE32E, SER187D, TYR94E
• D-F: ALA125D, ALA137D, ARG100F, ARG97F, ASN30F, ASN31F, ASN58F, ASP53F, ASP56F, GLU212D, GLY100F, GLY133D, GLY134D, GLY190D, GLY55F, HIS98F, ILE100F, LEU138D, LEU189D, LYS129D, LYS214D, PHE99F, PRO100F, PRO126D, PRO185D, PRO213D, SER127D, SER128D, SER130D, SER132D, SER136D, SER186D, SER187D, SER188D, SER215D, SER28F, SER54F, THR131D, THR135D, THR191D, TYR32F, TYR33F, TYR52F, TYR95F
• E-F: ALA125F, ALA130E, ALA137F, ALA168F, ALA193E, ALA34E, ALA43E, ALA51E, ALA93F, ARG100F, ARG105F, ARG142E, ARG38F, ARG93E, ARG94F, ARG97F, ASN137E, ASN138E, ASN168E, ASN210E, ASN50F, ASN58F, ASN60F, ASP101F, ASP122E, ASP144F, ASP167E, ASP170E, ASP42E, ASP56F, CYS134E, CYS140F, CYS88E, CYS92F, GLN100E, GLN124E, GLN160E, GLN166E, GLN171F, GLN37E, GLN39F, GLN55E, GLN89E, GLU123E, GLU161E, GLU165E, GLU213E, GLU46F, GLU6F, GLY100F, GLY101E, GLY104F, GLY106F, GLY133F, GLY139F, GLY157E, GLY162F, GLY174F, GLY212E, GLY41E, GLY42F, GLY44F, GLY49F, GLY99E, HIS164F, HIS90E, HIS96F, HIS98F, ILE100F, ILE117E, ILE48F, LEU100F, LEU124F, LEU125E, LEU135E, LEU136E, LEU138F, LEU141F, LEU170F, LEU175E, LEU175F, LEU178F, LEU181E, LEU33E, LEU38E, LEU45F, LEU46E, LEU47E, LEU4F, LEU63F, LEU91E, LYS103E, LYS126E, LYS129F, LYS143F, LYS169E, LYS207E, LYS209F, LYS214F, LYS31E, LYS43F, LYS45E, LYS92E, MET48E, PHE100F, PHE116E, PHE118E, PHE122F, PHE139E, PHE166F, PHE209E, PHE32E, PHE98E, PRO100F, PRO113E, PRO119E, PRO120E, PRO123F, PRO126F, PRO167F, PRO40E, PRO44E, PRO61F, PRO95E, SER100F, SER114E, SER120F, SER121E, SER127E, SER127F, SER128F, SER130F, SER131E, SER132F, SER136F, SER159E, SER162E, SER172F, SER173F, SER174E, SER176E, SER177E, SER177F, SER179F, SER180F, SER208E, SER215F, SER50E, SER56E, SER62F, THR129E, THR131F, THR135F, THR164E, THR165F, THR172E, THR178E, THR180E, THR183F, THR206E, THR35F, THR39E, THR53E, THR57F, THR85E, THR89F, THR97E, TRP103F, TRP35E, TRP36F, TRP47F, TYR102F, TYR173E, TYR176F, TYR192E, TYR33F, TYR36E, TYR49E, TYR52F, TYR59F, TYR86E, TYR87E, TYR91F, TYR94E, TYR95F, TYR96E, VAL115E, VAL121F, VAL132E, VAL133E, VAL142F, VAL163E, VAL163F, VAL169F, VAL181F, VAL182F, VAL191E, VAL207F, VAL211F, VAL37F