3U4E

crystal structure of pg9 fab in complex with v1v2 region from hiv-1 strain cap45

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 41
  • Norm. En. per Res.: -4.8131
• Hub Node: G(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
G-H	-54.5462	-27.2773	-115.513	-197.3365	41	6	0	4504	3	19	12
G-L	0.0	0.0	-0.0394	-0.0394	2	0	0	21	0	0	0
G-A	0.0	0.0	-1.4014	-1.4014	9	0	0	162	0	0	0
G-B	0.0	-7.8202	-7.5277	-15.3479	14	0	0	395	1	6	5
J-A	-32.9925	-9.5794	-116.627	-159.1989	40	8	0	4532	2	18	12
J-B	0.0	0.0	-0.0106	-0.0106	2	0	0	10	0	0	0
H-L	-36.5427	-37.836	-466.314	-540.6927	199	10	12	20208	4	38	50
H-B	0.0	0.0	-60.3844	-60.3844	49	9	0	3643	0	11	11
L-B	0.0	2.189	-19.1968	-17.0078	24	1	0	1072	0	3	7
A-B	-33.1202	-41.0203	-450.097	-524.2375	181	14	12	18950	6	31	48

Interface residues

• G-H: ALA172G, ALA174G, ARG100H, ARG130G, ARG166G, ARG31H, ASN100H, ASN156G, ASN160G, ASN218G, ASP100H, ASP167G, ASP223G, CYS157G, GLN170G, GLU164G, GLU239G, GLU242G, GLU56H, GLY100H, GLY221G, GLY224G, GLY240G, ILE161G, ILE222G, LEU165G, LEU241G, LYS168G, LYS169G, LYS171G, LYS52H, PHE100H, PHE159G, PRO99H, SER158G, THR162G, THR163G, TYR100H, TYR173G, TYR52H, VAL243G
• G-L: ARG95L, LYS171G
• G-A: ARG166G, ASN218G, ASP219G, GLN215G, GLY134A, LEU165G, SER127A, SER186A, SER187A
• G-B: ARG166G, ASP167G, GLU164G, GLU203B, LEU117B, LEU165G, LYS168G, LYS204B, THR116B, THR201B, THR205B, VAL115B, VAL202B, VAL206B
• J-A: ALA172J, ALA174J, ARG100A, ARG130J, ARG166J, ARG31A, ASN100A, ASN156J, ASN160J, ASN218J, ASP100A, ASP167J, ASP223J, CYS157J, GLN170J, GLU164J, GLU239J, GLU242J, GLY100A, GLY221J, GLY224J, GLY240J, ILE161J, ILE222J, LEU165J, LEU241J, LYS168J, LYS169J, LYS171J, LYS52A, PHE100A, PHE159J, PRO99A, SER158J, THR162J, THR163J, TYR100A, TYR173J, TYR52A, VAL243J
• J-B: ARG95B, LYS171J
• H-L: ALA125H, ALA127L, ALA130L, ALA136H, ALA137H, ALA168H, ALA173L, ALA174L, ALA207L, ALA3L, ALA40H, ALA43L, ALA49H, ALA60H, ALA96H, ARG38H, ARG54L, ARG94H, ARG95L, ARG96L, ASN100H, ASN128L, ASN169L, ASP100H, ASP101H, ASP138L, ASP144H, ASP50L, ASP61H, ASP85L, CYS134L, CYS140H, CYS216H, CYS88L, CYS92H, GLN126L, GLN167L, GLN171H, GLN1L, GLN37L, GLN38L, GLN39H, GLN43H, GLU123L, GLU124L, GLU160L, GLU210L, GLU212H, GLU31L, GLU46H, GLU56H, GLU6H, GLU85H, GLU95H, GLY101L, GLY104H, GLY106H, GLY139H, GLY158L, GLY162H, GLY33H, GLY41L, GLY42H, GLY44H, GLY99L, HIS100H, HIS164H, HIS35H, HIS59H, ILE136L, ILE48L, ILE51H, LEU117L, LEU124H, LEU125L, LEU132L, LEU135L, LEU138H, LEU141H, LEU170H, LEU175H, LEU178H, LEU178L, LEU180L, LEU45H, LEU91L, LYS105H, LYS117H, LYS129H, LYS129L, LYS143H, LYS166L, LYS171L, LYS204L, LYS209H, LYS210H, LYS214H, LYS42L, LYS45L, LYS52H, LYS53L, LYS57H, LYS89L, MET100H, MET34H, PHE118L, PHE122H, PHE139L, PHE166H, PHE50H, PHE91H, PHE98L, PRO119L, PRO120L, PRO123H, PRO126H, PRO164L, PRO167H, PRO182L, PRO40L, PRO41H, PRO44L, PRO55L, SER114L, SER120H, SER121L, SER122L, SER127H, SER130H, SER132H, SER137L, SER161H, SER165L, SER168L, SER172H, SER173H, SER175L, SER176L, SER177H, SER179H, SER179L, SER180H, SER215H, SER32L, SER34L, SER56L, SER62H, SER90L, THR100L, THR116L, THR131H, THR131L, THR160H, THR161L, THR162L, THR163L, THR165H, THR183H, THR205L, THR89H, THR92L, THR94L, TRP103H, TRP185L, TRP35L, TRP36H, TRP47H, TRP64H, TYR100H, TYR172L, TYR176H, TYR177L, TYR30L, TYR36L, TYR49L, TYR58H, TYR86L, TYR87L, VAL102H, VAL115L, VAL121H, VAL133L, VAL142H, VAL159L, VAL163H, VAL169H, VAL181H, VAL182H, VAL206L, VAL211H, VAL33L, VAL37H, VAL46L, VAL47L, VAL48H, VAL51L, VAL63H, VAL93H, VAL97L
• H-B: ALA207B, ARG100H, ARG31H, ARG3H, ARG94H, ASN100H, ASP100H, ASP151B, ASP28H, GLN194B, GLN24B, GLN32H, GLU198B, GLU203B, GLY100H, GLY199B, GLY26H, GLY97H, GLY98H, HIS188B, HIS197B, LEU117B, LYS105H, LYS149B, LYS189B, LYS204B, PHE27H, PHE29H, PRO154B, PRO208B, PRO99H, SER152B, SER153B, SER190B, SER192B, SER200B, SER22B, SER25H, SER72B, THR196B, THR201B, THR205B, THR209B, THR20B, THR70B, TYR100H, TYR191B, VAL202B, VAL206B
• L-B: ALA147B, ALA150B, ARG54L, ASN69B, ASP151B, ASP50L, GLN24B, GLY57L, LYS149B, LYS156B, LYS42L, LYS53L, PRO154B, PRO55L, SER152B, SER153B, SER52L, SER56L, SER59L, THR26B, TRP148B, TYR49L, VAL155B, VAL58L
• A-B: ALA125A, ALA127B, ALA130B, ALA136A, ALA137A, ALA168A, ALA173B, ALA174B, ALA3B, ALA40A, ALA43B, ALA49A, ALA60A, ALA96A, ARG38A, ARG54B, ARG94A, ARG95B, ARG96B, ASN100A, ASN128B, ASN169B, ASP100A, ASP101A, ASP138B, ASP144A, ASP50B, ASP61A, ASP85B, CYS134B, CYS140A, CYS88B, CYS92A, GLN126B, GLN167B, GLN171A, GLN37B, GLN38B, GLN39A, GLN43A, GLU123B, GLU124B, GLU160B, GLU212A, GLU31B, GLU46A, GLU56A, GLU6A, GLU95A, GLY101B, GLY104A, GLY106A, GLY139A, GLY158B, GLY174A, GLY33A, GLY41B, GLY42A, GLY44A, GLY99B, HIS100A, HIS164A, HIS35A, HIS59A, ILE136B, ILE48B, ILE51A, LEU117B, LEU124A, LEU125B, LEU132B, LEU135B, LEU138A, LEU141A, LEU170A, LEU175A, LEU178A, LEU180B, LEU45A, LEU91B, LYS105A, LYS117A, LYS129B, LYS143A, LYS166B, LYS209A, LYS210A, LYS42B, LYS45B, LYS52A, LYS53B, LYS57A, LYS89B, MET100A, MET34A, PHE118B, PHE122A, PHE139B, PHE166A, PHE50A, PHE91A, PHE98B, PRO119B, PRO120B, PRO123A, PRO126A, PRO164B, PRO167A, PRO40B, PRO41A, PRO44B, PRO55B, SER114B, SER120A, SER121B, SER122B, SER127A, SER137B, SER165B, SER168B, SER172A, SER173A, SER175B, SER176B, SER177A, SER179A, SER179B, SER180A, SER2B, SER32B, SER34B, SER56B, SER62A, SER90B, THR100B, THR116B, THR131B, THR161B, THR162B, THR163B, THR165A, THR183A, THR89A, THR92B, THR94B, TRP103A, TRP35B, TRP36A, TRP47A, TRP64A, TYR100A, TYR145A, TYR172B, TYR176A, TYR177B, TYR30B, TYR36B, TYR49B, TYR58A, TYR86B, TYR87B, VAL102A, VAL115B, VAL121A, VAL133B, VAL142A, VAL159B, VAL169A, VAL181A, VAL182A, VAL211A, VAL33B, VAL37A, VAL46B, VAL47B, VAL48A, VAL51B, VAL58B, VAL63A, VAL93A, VAL97B