3MLT

crystal structure of anti-hiv-1 v3 fab 2557 in complex with a ug1033 v3 peptide

• Total interactions analyzed: 45
• Total true interactions: 16
• Strongest Interaction:
  • Chains: H-P
  • Int. Res.: 41
  • Norm. En. per Res.: -6.2454
• Hub Node: A(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
L-H	-12.8553	-18.1309	-445.243	-476.2292	191	15	14	18800	0	21	15
L-P	-14.2248	0.6792	-89.4405	-102.9861	36	1	2	3414	0	8	6
L-E	0.0	-1.6676	-3.5712	-5.2388	16	1	0	292	0	2	3
H-P	-61.7012	-77.454	-116.905	-256.0601	41	10	0	4377	4	13	5
H-A	0.0	6.7808	-9.0327	-2.252	25	4	0	755	0	5	4
H-D	-8.5025	0.0	-1.1427	-9.6452	11	1	0	206	0	2	1
H-E	-9.2184	-7.8415	-139.716	-156.7759	100	8	0	8256	0	28	26
A-B	-27.3155	-12.6489	-464.841	-504.8054	188	20	14	19241	1	22	17
A-C	-6.8911	0.3548	-88.2903	-94.8266	36	11	4	3819	0	6	6
A-D	0.0	0.0	-5.1238	-5.1238	13	0	0	295	0	2	2
A-I	0.0	0.0	-3.5297	-3.5297	13	0	0	326	0	2	4
B-C	-31.3572	-44.22	-110.966	-186.5432	40	5	0	3970	3	13	5
B-G	-2.8686	0.0	-6.3484	-9.217	8	0	0	240	0	2	1
B-I	-6.7685	-9.8017	-150.221	-166.7912	100	5	0	8029	0	25	22
D-E	-14.1533	-16.5787	-461.833	-492.565	188	17	12	18960	1	21	16
G-I	-10.4811	-23.2821	-427.463	-461.2262	187	22	12	18725	1	20	16

Interface residues

• L-H: ALA100H, ALA125H, ALA131L, ALA134L, ALA136H, ALA137H, ALA168H, ALA177L, ALA178L, ALA57H, ALA90L, ARG106L, ARG38H, ARG39L, ARG54L, ARG94H, ASN100H, ASN173L, ASP101H, ASP104L, ASP142L, ASP144H, ASP51L, ASP56H, ASP85L, ASP92L, CYS138L, CYS140H, CYS88L, CYS92H, GLN100H, GLN105H, GLN130L, GLN171H, GLN171L, GLN38L, GLN39H, GLN42L, GLN50L, GLN89L, GLU127L, GLU128L, GLU164L, GLU46H, GLU64H, GLU6H, GLU99H, GLY100H, GLY103L, GLY104H, GLY105L, GLY106H, GLY139H, GLY162H, GLY162L, GLY35H, GLY41L, GLY42H, GLY44H, GLY49H, GLY95L, HIS164H, HIS58H, ILE140L, ILE48H, ILE50H, LEU101L, LEU102H, LEU121L, LEU124H, LEU129L, LEU136L, LEU138H, LEU139L, LEU141H, LEU170H, LEU175H, LEU178H, LEU182L, LEU184L, LEU45H, LEU46L, LEU47L, LEU95H, LEU97H, LEU98L, LYS117H, LYS133L, LYS143H, LYS170L, LYS175L, LYS208L, LYS209H, LYS210H, LYS214H, LYS43H, LYS53L, LYS89H, LYS97L, MET108H, MET48L, PHE100H, PHE102L, PHE122H, PHE122L, PHE143L, PHE166H, PHE52L, PHE91H, PHE98H, PRO123H, PRO123L, PRO124L, PRO126H, PRO167H, PRO168L, PRO213H, PRO40L, PRO41H, PRO44L, PRO55L, PRO61H, SER100H, SER118L, SER120H, SER125L, SER126L, SER141L, SER161H, SER169L, SER172H, SER172L, SER173H, SER177H, SER179H, SER179L, SER180H, SER180L, SER183L, SER1L, SER34L, SER43L, SER56L, SER60H, SER62H, THR106L, THR120L, THR135H, THR135L, THR160H, THR165H, THR165L, THR166L, THR167L, THR183H, THR213L, THR93H, THR96L, THR99L, TRP103H, TRP189L, TRP33H, TRP35L, TRP36H, TRP47H, TRP91L, TYR176L, TYR181L, TYR32L, TYR36L, TYR37L, TYR49L, TYR59H, TYR86L, TYR87L, TYR96H, VAL100L, VAL119L, VAL121H, VAL137L, VAL142H, VAL163H, VAL163L, VAL169H, VAL181H, VAL182H, VAL210L, VAL211H, VAL33L, VAL37H, VAL45L
• L-P: ALA316P, ALA90L, ALA93L, ARG315P, ASP29L, ASP30L, ASP51L, ASP92L, GLN50L, GLN89L, GLY312P, GLY314P, GLY95L, HIS308P, ILE307P, LEU101L, LEU28L, LEU309P, LEU98L, LYS27L, LYS305P, LYS31L, LYS66L, LYS97L, PHE317P, PRO313P, SER94L, THR95L, THR96L, THR99L, TRP91L, TYR2L, TYR318P, TYR32L, VAL100L, VAL33L
• L-E: ALA131L, ASN132L, GLN130L, GLN3E, GLN42L, GLU127L, GLU1E, GLY41L, ILE75E, LYS206E, LYS23E, SER24E, SER25E, SER74E, SER76E, VAL5E
• H-P: ALA100H, ALA316P, ALA57H, ARG304P, ARG315P, ASN100H, ASN28H, ASP31H, ASP53H, ASP54H, ASP56H, GLN100H, GLU99H, GLY100H, GLY312P, GLY314P, HIS308P, HIS58H, ILE307P, ILE50H, ILE51H, LEU309P, LEU30H, LEU95H, LEU97H, LYS305P, PHE100H, PHE317P, PHE98H, PRO313P, PRO52H, SER100H, SER306P, SER32H, SER55H, THR303P, TRP33H, TYR27H, TYR318P, TYR52H, TYR96H
• H-A: ASP72H, GLN16H, GLN198A, GLN81H, GLU202A, GLU207A, GLY15H, GLY203A, HIS201A, ILE75H, LEU110A, LYS114A, LYS153A, LYS19H, SER12A, SER14A, SER17H, SER204A, SER70H, SER74H, THR200A, THR205A, THR82H, TYR79H, VAL13A
• H-D: ARG39D, ASN204H, ASP208H, GLN130D, GLN42D, GLY41D, ILE75H, LYS206H, LYS23H, PRO40D, SER43D
• H-E: ASN199E, ASN199H, ASN204E, ASN204H, ASP208E, ASP208H, GLN105E, GLN105H, GLN13E, GLN13H, GLN16E, GLN16H, GLN3E, GLN3H, GLU10E, GLU10H, GLU148E, GLU148H, GLU1E, GLU1H, GLU212E, GLU212H, GLU6E, GLU6H, GLY106E, GLY106H, GLY114E, GLY118E, GLY118H, GLY8E, GLY8H, GLY9E, GLY9H, HIS200E, HIS200H, ILE109E, ILE109H, ILE195H, LEU110E, LEU110H, LYS117E, LYS117H, LYS12E, LYS12H, LYS201E, LYS201H, LYS206E, LYS206H, LYS209E, LYS209H, LYS210E, LYS210H, LYS89E, LYS89H, MET108E, MET108H, PHE122H, PHE146E, PHE146H, PHE91E, PRO119E, PRO119H, PRO147E, PRO147H, PRO149E, PRO149H, PRO167E, PRO202E, PRO202H, SER120E, SER120H, SER203E, SER203H, SER25E, SER7E, SER7H, THR107E, THR107H, THR115E, THR115H, THR116E, THR116H, THR151E, THR151H, THR193E, THR205E, THR205H, TYR145E, TYR176E, TYR176H, VAL11E, VAL11H, VAL121H, VAL150E, VAL150H, VAL207E, VAL207H, VAL2E, VAL5E, VAL5H
• A-B: ALA100B, ALA125B, ALA131A, ALA134A, ALA136B, ALA137B, ALA168B, ALA177A, ALA178A, ALA57B, ALA90A, ALA93A, ARG106A, ARG38B, ARG39A, ARG54A, ARG94B, ASN100B, ASN132A, ASN173A, ASP101B, ASP104A, ASP142A, ASP144B, ASP51A, ASP85A, ASP92A, CYS138A, CYS140B, CYS88A, CYS92B, GLN100B, GLN105B, GLN130A, GLN171A, GLN171B, GLN38A, GLN39B, GLN42A, GLN50A, GLN89A, GLU127A, GLU128A, GLU164A, GLU212B, GLU46B, GLU64B, GLU6B, GLU99B, GLY100B, GLY103A, GLY104B, GLY105A, GLY106B, GLY139B, GLY162A, GLY162B, GLY35B, GLY41A, GLY42B, GLY44B, GLY49B, GLY95A, HIS164B, HIS58B, ILE140A, ILE48B, ILE50B, LEU101A, LEU102B, LEU121A, LEU124B, LEU129A, LEU136A, LEU138B, LEU139A, LEU141B, LEU170B, LEU175B, LEU178B, LEU182A, LEU184A, LEU45B, LEU46A, LEU47A, LEU95B, LEU98A, LYS133A, LYS143B, LYS170A, LYS175A, LYS209B, LYS210B, LYS214B, LYS43B, LYS53A, LYS66A, LYS89B, LYS97A, MET48A, MET69B, PHE100B, PHE102A, PHE122A, PHE122B, PHE143A, PHE166B, PHE52A, PHE91B, PHE98B, PRO123A, PRO123B, PRO124A, PRO126B, PRO167B, PRO168A, PRO40A, PRO41B, PRO44A, PRO55A, PRO61B, SER100B, SER118A, SER120B, SER125A, SER126A, SER141A, SER161B, SER169A, SER172A, SER172B, SER173B, SER177B, SER179A, SER179B, SER180A, SER180B, SER183A, SER1A, SER34A, SER43A, SER56A, SER60B, SER62B, SER94A, THR120A, THR135A, THR160B, THR165A, THR165B, THR166A, THR167A, THR183B, THR93B, THR96A, THR99A, TRP103B, TRP33B, TRP35A, TRP36B, TRP47B, TRP91A, TYR176A, TYR176B, TYR181A, TYR32A, TYR36A, TYR37A, TYR49A, TYR59B, TYR86A, TYR87A, TYR96B, VAL100A, VAL119A, VAL121B, VAL137A, VAL142B, VAL163A, VAL163B, VAL169B, VAL181B, VAL182B, VAL210A, VAL211B, VAL33A, VAL37B, VAL45A
• A-C: ALA316C, ALA90A, ALA93A, ARG315C, ASP29A, ASP30A, ASP51A, ASP92A, GLN50A, GLY312C, GLY314C, GLY95A, HIS308C, ILE307C, LEU101A, LEU28A, LEU309C, LEU98A, LYS27A, LYS305C, LYS31A, LYS66A, LYS97A, PHE317C, PRO313C, SER306C, SER94A, THR95A, THR96A, THR99A, TRP91A, TYR2A, TYR318C, TYR32A, VAL100A, VAL33A
• A-D: ALA115A, ALA116A, ALA131D, ASN132D, GLN112A, GLN130D, GLU187D, LEU129D, LYS114A, LYS175A, PRO113A, PRO186D, THR185D
• A-I: ALA131A, ASN132A, GLN130A, GLN3I, GLN42A, GLU127A, GLY41A, ILE75I, LYS206I, LYS23I, SER25I, THR77I, VAL5I
• B-C: ALA100B, ALA316C, ALA57B, ARG304C, ARG315C, ASN100B, ASN28B, ASP31B, ASP53B, ASP54B, ASP56B, GLN100B, GLU99B, GLY100B, GLY312C, GLY314C, HIS308C, HIS58B, ILE307C, ILE50B, ILE51B, LEU309C, LEU30B, LEU95B, LEU97B, LYS305C, PHE100B, PHE317C, PHE98B, PRO313C, PRO52B, SER100B, SER306C, SER32B, SER55B, THR303C, TRP33B, TYR318C, TYR52B, TYR96B
• B-G: ARG39G, ASN204B, ASP208B, GLN42G, GLY41G, LYS206B, PRO40G, SER43G
• B-I: ASN199B, ASN199I, ASN204B, ASN204I, ASP144B, ASP208B, ASP208I, GLN105B, GLN105I, GLN13B, GLN13I, GLN16B, GLN16I, GLN3B, GLN3I, GLU10B, GLU10I, GLU148B, GLU148I, GLU1B, GLU1I, GLU212B, GLU6B, GLU6I, GLY106B, GLY106I, GLY114B, GLY114I, GLY118B, GLY118I, GLY8B, GLY8I, GLY9B, GLY9I, HIS200B, HIS200I, ILE109B, ILE109I, LEU110B, LEU110I, LYS117B, LYS117I, LYS12B, LYS12I, LYS201B, LYS201I, LYS206B, LYS206I, LYS209B, LYS209I, LYS210B, LYS210I, LYS23I, LYS89B, LYS89I, MET108B, MET108I, PHE122B, PHE146B, PHE146I, PHE91I, PRO119B, PRO119I, PRO123B, PRO147B, PRO147I, PRO149B, PRO149I, PRO202B, PRO202I, PRO41B, PRO41I, SER120B, SER203B, SER203I, SER7B, SER7I, THR107B, THR107I, THR115B, THR115I, THR116B, THR116I, THR151B, THR151I, THR205B, THR205I, THR87B, TYR145B, TYR176B, TYR176I, VAL11B, VAL11I, VAL121B, VAL150B, VAL150I, VAL207B, VAL207I, VAL5B, VAL5I
• D-E: ALA100E, ALA125E, ALA131D, ALA134D, ALA136E, ALA137E, ALA161D, ALA168E, ALA177D, ALA178D, ALA57E, ALA90D, ALA93D, ARG106D, ARG38E, ARG39D, ARG94E, ASN100E, ASN132D, ASN173D, ASN174D, ASP101E, ASP104D, ASP142D, ASP144E, ASP51D, ASP56E, ASP85D, ASP92D, CYS138D, CYS140E, CYS88D, CYS92E, GLN100E, GLN105E, GLN130D, GLN171D, GLN171E, GLN38D, GLN39E, GLN42D, GLN50D, GLN89D, GLU127D, GLU128D, GLU164D, GLU212E, GLU46E, GLU64E, GLU6E, GLY100E, GLY103D, GLY104E, GLY105D, GLY106E, GLY139E, GLY162D, GLY174E, GLY35E, GLY41D, GLY42E, GLY44E, GLY49E, GLY95D, HIS164E, HIS58E, ILE140D, ILE48E, ILE50E, LEU101D, LEU102E, LEU121D, LEU124E, LEU129D, LEU136D, LEU138E, LEU139D, LEU141E, LEU170E, LEU175E, LEU178E, LEU182D, LEU184D, LEU45E, LEU46D, LEU47D, LEU95E, LEU97E, LEU98D, LYS117E, LYS133D, LYS143E, LYS170D, LYS175D, LYS209E, LYS210E, LYS214E, LYS31D, LYS43E, LYS53D, LYS89E, LYS97D, MET48D, PHE100E, PHE102D, PHE122D, PHE122E, PHE143D, PHE166E, PHE91E, PHE98E, PRO123D, PRO123E, PRO124D, PRO126E, PRO167E, PRO168D, PRO213E, PRO40D, PRO41E, PRO44D, PRO55D, PRO61E, SER100E, SER118D, SER120E, SER125D, SER126D, SER141D, SER169D, SER172D, SER172E, SER173E, SER177E, SER179D, SER179E, SER180D, SER180E, SER183D, SER1D, SER215E, SER34D, SER43D, SER60E, SER62E, SER94D, THR120D, THR135D, THR165D, THR165E, THR166D, THR167D, THR183E, THR213D, THR93E, THR96D, THR99D, TRP103E, TRP33E, TRP35D, TRP36E, TRP47E, TRP91D, TYR176D, TYR176E, TYR181D, TYR32D, TYR36D, TYR37D, TYR49D, TYR59E, TYR86D, TYR87D, TYR96E, VAL100D, VAL121E, VAL137D, VAL142E, VAL163D, VAL163E, VAL169E, VAL181E, VAL182E, VAL210D, VAL211E, VAL33D, VAL37E, VAL45D
• G-I: ALA100I, ALA125I, ALA131G, ALA134G, ALA136I, ALA137I, ALA161G, ALA168I, ALA177G, ALA178G, ALA57I, ALA90G, ALA93G, ARG106G, ARG38I, ARG39G, ARG94I, ASN100I, ASN173G, ASP101I, ASP104G, ASP142G, ASP144I, ASP51G, ASP56I, ASP85G, ASP92G, CYS138G, CYS140I, CYS88G, CYS92I, GLN100I, GLN105I, GLN130G, GLN171G, GLN171I, GLN38G, GLN39I, GLN42G, GLN50G, GLN89G, GLU127G, GLU128G, GLU164G, GLU212I, GLU46I, GLU64I, GLU6I, GLY100I, GLY103G, GLY104I, GLY105G, GLY106I, GLY139I, GLY162G, GLY174I, GLY35I, GLY41G, GLY42I, GLY44I, GLY49I, GLY95G, HIS164I, HIS58I, ILE140G, ILE48I, ILE50I, LEU101G, LEU102I, LEU121G, LEU124I, LEU129G, LEU136G, LEU138I, LEU139G, LEU141I, LEU170I, LEU175I, LEU178I, LEU182G, LEU184G, LEU45I, LEU46G, LEU47G, LEU95I, LEU97I, LEU98G, LYS133G, LYS143I, LYS170G, LYS175G, LYS208G, LYS209I, LYS210I, LYS214I, LYS31G, LYS43I, LYS53G, LYS89I, LYS97G, MET48G, PHE100I, PHE102G, PHE122G, PHE122I, PHE143G, PHE166I, PHE91I, PHE98I, PRO123G, PRO123I, PRO124G, PRO126I, PRO167I, PRO168G, PRO40G, PRO41I, PRO44G, PRO55G, PRO61I, PRO8G, SER100I, SER118G, SER120I, SER125G, SER126G, SER141G, SER169G, SER172G, SER172I, SER173I, SER177I, SER179G, SER179I, SER180G, SER180I, SER183G, SER1G, SER215I, SER34G, SER43G, SER56G, SER60I, SER62I, THR120G, THR135G, THR165G, THR165I, THR166G, THR167G, THR183I, THR213G, THR93I, THR96G, THR99G, TRP103I, TRP33I, TRP35G, TRP36I, TRP47I, TRP91G, TYR176G, TYR176I, TYR181G, TYR32G, TYR36G, TYR37G, TYR49G, TYR59I, TYR86G, TYR87G, TYR96I, VAL100G, VAL119G, VAL121I, VAL137G, VAL142I, VAL163G, VAL163I, VAL169I, VAL181I, VAL182I, VAL210G, VAL211I, VAL33G, VAL37I, VAL45G