3MME

structure and functional dissection of pg16, an antibody with broad and potent neutralization of hiv-1

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: H-L
  • Int. Res.: 184
  • Norm. En. per Res.: -3.184
• Hub Node: L(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
H-L	-51.3462	-110.2116	-424.289	-585.8469	184	31	11	18093	12	28	40
H-A	0.0	0.0	-6.6444	-6.6444	20	1	0	465	0	0	1
L-A	0.0	1.1027	-27.7124	-26.6097	50	0	0	2084	0	13	12
L-C	0.0	0.0	-0.0027	-0.0027	2	0	0	2	0	0	0
L-D	0.0	4.134	-31.0492	-26.9152	31	5	0	1429	0	6	6
A-B	-47.1582	-98.6015	-431.264	-577.0237	182	25	11	17965	9	29	42
B-C	-6.8578	5.6065	-60.5391	-61.7904	41	6	0	3247	0	12	20
B-D	0.0	-2.448	-27.5235	-29.9715	19	3	0	1287	0	5	6
C-D	-38.7228	-103.9306	-400.191	-542.8443	185	28	11	17464	11	30	41

Interface residues

• H-L: ALA125H, ALA127L, ALA130L, ALA136H, ALA137H, ALA168H, ALA173L, ALA174L, ALA3L, ALA40H, ALA42L, ALA49H, ALA93H, ALA96H, ARG210H, ARG38H, ARG53L, ARG93L, ARG94H, ARG95L, ASN100H, ASN169L, ASN170L, ASP101H, ASP138L, ASP144H, ASP30L, ASP49L, ASP61H, ASP84L, CYS134L, CYS140H, CYS87L, CYS92H, GLN126L, GLN167L, GLN171H, GLN36L, GLN37L, GLN39H, GLU123L, GLU124L, GLU160L, GLU203L, GLU46H, GLU95H, GLY100L, GLY104H, GLY106H, GLY139H, GLY158L, GLY162H, GLY33H, GLY40L, GLY42H, GLY44H, GLY98L, GLY99L, HIS100H, HIS164H, HIS35H, HIS52L, HIS59H, HIS95L, ILE136L, ILE57L, ILE96L, LEU117L, LEU124H, LEU125L, LEU132L, LEU135L, LEU138H, LEU141H, LEU170H, LEU175H, LEU178H, LEU178L, LEU180L, LEU45H, LEU50H, LEU90L, LYS105H, LYS117H, LYS129H, LYS129L, LYS143H, LYS166L, LYS171L, LYS204L, LYS209H, LYS41L, LYS43H, LYS44L, LYS57H, MET100H, MET46L, MET89H, PHE118L, PHE122H, PHE139L, PHE166H, PHE29L, PHE48L, PHE86L, PHE91H, PHE97L, PRO119L, PRO120L, PRO123H, PRO126H, PRO164L, PRO167H, PRO41H, PRO43L, PRO54L, SER114L, SER120H, SER121L, SER122L, SER127H, SER128H, SER130H, SER137L, SER161H, SER165L, SER168L, SER172H, SER173H, SER175L, SER176L, SER177H, SER179H, SER179L, SER180H, SER31L, SER33L, SER55L, SER60H, SER62H, SER88L, SER89L, SER94L, THR116L, THR131L, THR135H, THR160H, THR161L, THR162L, THR163L, THR165H, THR183H, THR205L, THR91L, TRP100H, TRP103H, TRP34L, TRP36H, TRP47H, TYR100H, TYR172L, TYR177L, TYR35L, TYR58H, TYR85L, VAL102H, VAL115L, VAL121H, VAL133L, VAL142H, VAL159L, VAL163H, VAL169H, VAL181H, VAL182H, VAL202L, VAL206L, VAL211H, VAL32L, VAL37H, VAL45L, VAL47L, VAL48H, VAL50L
• H-A: ARG19A, GLN13A, GLY133H, GLY134H, GLY15A, GLY16A, GLY8A, GLY9A, LEU18A, LEU82A, LYS129H, LYS75A, PRO14A, SER161H, SER17A, SER21A, SER82A, THR135H, THR183H, VAL12A
• L-A: ALA111L, ALA112L, ARG19A, ARG56A, ARG66A, ARG71A, ASN169L, ASN73A, ASP53A, ASP72A, GLN108L, GLN81A, GLU198L, GLU203L, GLY107L, GLY15A, GLY16A, GLY199L, GLY54A, GLY65A, HIS197L, HIS59A, ILE51A, ILE69A, LEU106L, LEU18A, LYS110L, LYS171L, LYS204L, LYS57A, LYS75A, MET55A, PHE82A, PRO109L, PRO113L, PRO14L, SER114L, SER13L, SER17A, SER200L, SER70A, SER82A, THR201L, THR205L, THR68A, TRP64A, TYR140L, VAL115L, VAL202L, VAL67A
• L-C: LYS129C, SER26L
• L-D: ALA150D, ALA150L, ALA157L, ALA3L, ALA8L, ASP151D, GLN184D, GLN6L, GLU183D, GLY99L, HIS188D, HIS188L, LEU4L, LYS149L, LYS156L, LYS186D, LYS189D, PRO154L, PRO208D, PRO7L, SER152D, SER152L, SER153L, SER187D, SER190D, THR181D, THR5L, TRP148L, TRP185D, TYR191D, VAL155L
• A-B: ALA125A, ALA127B, ALA130B, ALA136A, ALA137A, ALA168A, ALA173B, ALA174B, ALA3B, ALA42B, ALA49A, ALA93A, ALA96A, ARG210A, ARG38A, ARG53B, ARG93B, ARG94A, ARG95B, ASN100A, ASN169B, ASP101A, ASP138B, ASP144A, ASP30B, ASP49B, ASP61A, ASP84B, CYS134B, CYS140A, CYS87B, CYS92A, GLN126B, GLN167B, GLN171A, GLN36B, GLN37B, GLN39A, GLU123B, GLU124B, GLU160B, GLU203B, GLU46A, GLU6A, GLU95A, GLY100B, GLY104A, GLY106A, GLY139A, GLY158B, GLY162A, GLY33A, GLY40B, GLY42A, GLY44A, GLY98B, GLY99B, HIS100A, HIS164A, HIS35A, HIS52B, HIS59A, HIS95B, ILE136B, ILE96B, LEU117B, LEU124A, LEU125B, LEU132B, LEU135B, LEU138A, LEU141A, LEU170A, LEU175A, LEU178A, LEU178B, LEU180B, LEU45A, LEU4A, LEU50A, LEU90B, LYS105A, LYS117A, LYS129A, LYS129B, LYS143A, LYS166B, LYS171B, LYS204B, LYS209A, LYS41B, LYS43A, LYS44B, LYS57A, MET100A, MET46B, MET89A, PHE118B, PHE122A, PHE139B, PHE166A, PHE29B, PHE48B, PHE86B, PHE91A, PHE97B, PRO119B, PRO120B, PRO123A, PRO126A, PRO164B, PRO167A, PRO41A, PRO43B, PRO54B, SER114B, SER120A, SER121B, SER122B, SER127A, SER128A, SER130A, SER137B, SER161A, SER165B, SER168B, SER172A, SER173A, SER175B, SER176B, SER177A, SER179A, SER179B, SER180A, SER31B, SER33B, SER55B, SER60A, SER62A, SER88B, SER89B, SER94B, THR116B, THR131B, THR135A, THR160A, THR161B, THR162B, THR163B, THR165A, THR183A, THR205B, THR91B, TRP103A, TRP34B, TRP36A, TRP47A, TYR100A, TYR145A, TYR172B, TYR177B, TYR35B, TYR58A, TYR85B, VAL102A, VAL115B, VAL121A, VAL133B, VAL142A, VAL159B, VAL163A, VAL169A, VAL181A, VAL182A, VAL206B, VAL211A, VAL32B, VAL37A, VAL45B, VAL47B, VAL48A, VAL50B
• B-C: ALA150B, ALA157B, ARG56C, ARG66C, ASP151B, ASP53C, ASP61C, GLN184B, GLU183B, GLY54C, GLY65C, HIS188B, HIS59C, ILE51C, ILE69C, LEU50C, LYS156B, LYS186B, LYS189B, LYS57C, MET55C, MET63C, PRO154B, PRO182B, SER152B, SER153B, SER187B, SER190B, SER52C, SER60C, SER62C, SER82C, THR181B, THR68C, TRP185B, TRP47C, TRP64C, TYR191B, TYR58C, VAL155B, VAL67C
• B-D: ALA150B, ALA157B, ARG93D, ASP92D, GLN184B, GLY158B, HIS188B, HIS95D, LYS156B, PHE29D, PRO154B, SER152B, SER153B, SER27D, SER94D, THR91D, TRP148B, VAL155B, VAL159B
• C-D: ALA125C, ALA127D, ALA130D, ALA136C, ALA137C, ALA168C, ALA173D, ALA174D, ALA3D, ALA42D, ALA49C, ALA93C, ALA96C, ARG210C, ARG38C, ARG53D, ARG93D, ARG94C, ARG95D, ASN100C, ASN128D, ASN169D, ASN170D, ASP101C, ASP138D, ASP144C, ASP30D, ASP49D, ASP61C, ASP84D, CYS134D, CYS140C, CYS87D, CYS92C, GLN126D, GLN167D, GLN171C, GLN36D, GLN37D, GLN39C, GLU123D, GLU124D, GLU160D, GLU203D, GLU46C, GLU6C, GLU95C, GLY100D, GLY104C, GLY106C, GLY139C, GLY158D, GLY162C, GLY33C, GLY40D, GLY42C, GLY44C, GLY98D, GLY99D, HIS100C, HIS164C, HIS35C, HIS52D, HIS59C, HIS95D, ILE136D, ILE57D, ILE96D, LEU117D, LEU124C, LEU125D, LEU132D, LEU135D, LEU138C, LEU141C, LEU170C, LEU175C, LEU178C, LEU178D, LEU180D, LEU45C, LEU4C, LEU50C, LEU90D, LYS105C, LYS117C, LYS129C, LYS129D, LYS143C, LYS166D, LYS171D, LYS204D, LYS209C, LYS41D, LYS43C, LYS44D, LYS57C, MET100C, MET46D, MET89C, PHE118D, PHE122C, PHE139D, PHE166C, PHE29D, PHE48D, PHE86D, PHE91C, PHE97D, PRO119D, PRO120D, PRO123C, PRO126C, PRO164D, PRO167C, PRO41C, PRO43D, PRO54D, SER114D, SER120C, SER121D, SER122D, SER127C, SER128C, SER130C, SER137D, SER161C, SER165D, SER168D, SER172C, SER173C, SER175D, SER176D, SER177C, SER179C, SER179D, SER180C, SER31D, SER33D, SER55D, SER60C, SER62C, SER88D, SER89D, SER94D, THR116D, THR131D, THR135C, THR160C, THR161D, THR162D, THR163D, THR165C, THR183C, THR205D, THR91D, TRP103C, TRP34D, TRP36C, TRP47C, TYR100C, TYR172D, TYR177D, TYR35D, TYR58C, TYR85D, VAL102C, VAL115D, VAL121C, VAL133D, VAL142C, VAL159D, VAL163C, VAL169C, VAL181C, VAL182C, VAL202D, VAL206D, VAL211C, VAL32D, VAL37C, VAL45D, VAL47D, VAL48C, VAL50D