3LH2

crystal structure of hiv epitope-scaffold 4e10_1vi7a_s0_002_n 4e10 fv complex

• Total interactions analyzed: 66
• Total true interactions: 29
• Strongest Interaction:
  • Chains: T-U
  • Int. Res.: 131
  • Norm. En. per Res.: -10.3537
• Hub Node: S(7)

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
S-H	0.0	0.0	-160.467	-160.467	57	4	6	6245	0	1	1
S-I	0.0	0.0	-0.0209	-0.0209	2	0	0	16	0	0	0
S-V	-395.4811	-22.4124	-829.622	-1247.5155	128	47	58	34401	1	12	11
S-K	0.0	0.0	-11.6395	-11.6395	25	0	1	852	0	1	1
S-L	-8.0442	-4.8976	-49.7718	-62.7136	24	0	1	1711	0	1	0
S-M	0.0	0.0	-0.0152	-0.0152	2	0	0	11	0	2	2
S-O	-2.9601	0.0	-30.509	-33.4691	29	1	0	1440	0	1	1
H-V	0.0	0.0	-10.2656	-10.2656	23	0	1	875	0	1	1
H-K	0.0	0.0	-20.1114	-20.1114	23	4	0	969	0	0	5
H-L	-25.8484	0.0	-226.659	-252.5074	86	7	11	8256	0	3	5
H-M	-12.6802	6.2638	-29.7705	-36.1869	32	2	0	1500	0	7	7
T-I	0.0	0.0	-154.621	-154.621	58	2	3	6038	0	1	1
T-M	-7.8172	-5.7501	-51.4168	-64.9841	26	1	1	1764	0	1	0
T-U	-440.6713	-49.9638	-865.7	-1356.3351	131	55	62	35526	3	12	9
T-N	-13.7082	0.0	-32.7972	-46.5054	31	3	0	1480	0	1	1
T-J	0.0	0.0	-7.7354	-7.7354	23	0	1	662	0	1	1
I-K	0.0	0.0	18.0404	18.0404	15	12	0	204	0	0	0
I-M	-21.999	0.0	-217.349	-239.348	86	5	11	8399	0	3	5
I-U	0.0	0.0	-12.694	-12.694	24	0	1	811	0	1	1
I-J	0.0	0.0	-18.2911	-18.2911	21	1	0	953	0	0	5
V-K	0.0	0.0	-150.818	-150.818	59	5	5	5917	0	1	1
V-L	-6.2124	0.0	-29.8017	-36.0141	32	0	0	1405	0	1	1
V-O	-11.4554	-6.1366	-54.3931	-71.9851	22	2	1	1766	0	1	0
K-M	0.0	0.0	-0.8441	-0.8441	3	0	0	28	0	0	0
K-O	-27.7617	0.0	-223.815	-251.5767	91	4	11	8437	0	3	6
M-U	-10.449	0.0	-25.2764	-35.7254	30	1	0	1244	0	0	1
U-N	-8.1251	-8.0389	-49.493	-65.657	28	1	1	1745	1	1	0
U-J	0.0	0.0	-144.318	-144.318	55	2	5	5475	0	1	1
N-J	-7.9231	0.0	-213.709	-221.6321	87	4	11	8226	0	3	5

Interface residues

• S-H: ALA113H, ALA33H, ALA97H, ARG98H, ASN15S, ASN35S, ASN59H, ASP18S, ASP37S, GLN28S, GLN65H, GLU99H, GLY108H, GLY112H, GLY21S, GLY27S, GLY49H, GLY50H, ILE111H, ILE19S, ILE22S, ILE33S, ILE34S, ILE52H, ILE57H, ILE70H, LEU107H, LEU23S, LEU25S, LEU26S, LEU34H, LEU54H, LEU55H, LYS109H, LYS32S, PHE114H, PHE17S, PRO110H, PRO53H, SER30H, SER35H, SER36S, THR101H, THR102H, THR20S, THR31H, THR56H, THR58H, TRP16S, TRP24S, TRP36H, TRP47H, TYR32H, TYR60H, VAL37H, VAL38S, VAL51H
• S-I: GLN3I, ILE34S
• S-V: ALA14S, ALA14V, ALA40S, ALA40V, ALA47S, ALA47V, ALA50S, ALA50V, ALA51V, ALA54V, ALA58S, ALA58V, ALA61S, ALA61V, ALA72V, ARG45S, ARG45V, ASN15S, ASN15V, ASN35S, ASN35V, ASP18S, ASP18V, ASP30S, ASP30V, ASP37S, ASP37V, ASP62S, ASP62V, GLN13S, GLN13V, GLN28S, GLN28V, GLN39S, GLN39V, GLN69S, GLN69V, GLU55S, GLU55V, GLU74V, GLU9S, GLU9V, GLY21S, GLY21V, GLY27S, GLY27V, GLY31S, GLY31V, HIS6S, ILE19S, ILE19V, ILE22S, ILE22V, ILE33S, ILE33V, ILE34S, ILE34V, ILE73V, LEU12S, LEU12V, LEU23S, LEU23V, LEU25S, LEU25V, LEU26S, LEU26V, LEU43S, LEU43V, LEU44S, LEU44V, LEU48S, LEU48V, LEU60S, LEU60V, LEU68S, LEU68V, LEU70S, LEU70V, LEU71S, LEU71V, LEU7S, LEU7V, LYS32S, LYS32V, LYS52S, LYS52V, LYS59S, LYS59V, PHE17S, PHE17V, PHE41S, PHE41V, PHE56S, PHE56V, PHE63S, PHE63V, PRO49S, PRO49V, SER36S, SER36V, SER57S, SER57V, SER64S, SER64V, SER67S, SER67V, THR11S, THR11V, THR20S, THR20V, THR8S, THR8V, TRP16S, TRP16V, TRP24S, TRP24V, TYR10S, TYR10V, VAL29S, VAL29V, VAL38S, VAL38V, VAL42S, VAL42V, VAL46S, VAL46V, VAL53S, VAL53V
• S-K: ALA40S, ARG45S, ASN59K, ASP62S, GLN65K, GLY112K, ILE111K, ILE52K, ILE57K, LEU43S, LEU44S, LEU55K, LYS109K, LYS59S, PHE41S, PHE63S, PRO110K, PRO62K, SER64S, THR102K, THR58K, TYR60K, VAL38S, VAL42S, VAL46S
• S-L: ALA14S, ASN15S, ASN31L, ASP18S, GLN39S, GLN90L, GLN91L, GLN94L, GLY21S, GLY30L, GLY93L, ILE19S, LEU43S, LEU96L, LYS33L, PHE17S, PHE99L, SER95L, SER97L, THR98L, TRP16S, TYR37L, TYR92L, VAL38S
• S-M: GLN43M, LYS32S
• S-O: ALA0O, ALA40S, ALA61S, ASN31O, ASN35S, ASP37S, ASP62S, GLN27O, GLN39S, GLN94O, GLU1O, GLY30O, GLY65S, GLY66S, GLY93O, ILE2O, LEU60S, LEU68S, LEU96O, LYS33O, PHE41S, PHE63S, SER28O, SER36S, SER64S, SER67S, SER95O, VAL38S, VAL42S
• H-V: ALA40V, ARG45V, ASN59H, ASP62V, GLN65H, GLU99H, GLY112H, ILE111H, ILE52H, ILE57H, LEU43V, LEU44V, LEU55H, LYS109H, LYS59V, PHE41V, PHE63V, PRO110H, PRO62H, THR58H, TYR60H, VAL38V, VAL42V
• H-K: ALA61H, ALA61K, ARG63H, ARG63K, ARG67H, ARG67K, ARG87H, ARG87K, ASN84H, GLN65H, GLN65K, GLY66H, GLY66K, ILE68H, ILE68K, PHE64H, PHE64K, PRO62H, PRO62K, SER85H, SER85K, TYR60H, TYR60K
• H-L: ALA0L, ALA113H, ALA115H, ALA35L, ALA44L, ALA52L, ALA61H, ALA97H, ARG38H, ARG40L, ARG43H, ARG46L, ARG55L, ARG63H, ARG98H, ASN59H, CYS89L, CYS96H, GLN101L, GLN119H, GLN38L, GLN39H, GLN39L, GLN43L, GLN6H, GLN90L, GLN91L, GLN94L, GLU1L, GLU46H, GLU99H, GLY100H, GLY100L, GLY102L, GLY112H, GLY118H, GLY120H, GLY42H, GLY42L, GLY44H, GLY49H, GLY50H, GLY51L, HIS116H, ILE111H, ILE49L, ILE57H, LEU34L, LEU45H, LEU47L, LEU48L, LEU96L, LYS109H, LYS33L, MET48H, PHE114H, PHE64H, PHE99L, PRO110H, PRO41L, PRO45L, PRO56L, PRO62H, SER35H, SER54L, SER57L, SER95L, SER97L, THR101H, THR102H, THR58H, THR98L, TRP117H, TRP36H, TRP36L, TRP47H, TYR37L, TYR50L, TYR60H, TYR87L, TYR88L, TYR92L, TYR95H, VAL37H, VAL86L, VAL93H
• H-M: ALA24H, ALA60M, ARG40M, ARG46M, ARG55M, ARG62M, ARG74H, ARG78M, ASP61M, ASP73H, GLU80M, GLU82M, GLY16M, GLY26H, GLY27H, GLY58M, LEU107H, LEU79M, LYS23H, PHE29H, PHE63M, PRO15M, PRO56M, PRO81M, SER25H, SER28H, SER30H, SER57M, SER75H, SER77H, THR76H, VAL59M
• T-I: ALA113I, ALA33I, ALA40T, ALA97I, ARG98I, ASN15T, ASN35T, ASN59I, ASP18T, ASP37T, GLN28T, GLN65I, GLU99I, GLY100I, GLY108I, GLY112I, GLY21T, GLY49I, GLY50I, ILE111I, ILE19T, ILE22T, ILE33T, ILE34T, ILE52I, ILE57I, ILE70I, LEU23T, LEU25T, LEU26T, LEU34I, LEU54I, LEU55I, LYS109I, LYS32T, PHE114I, PHE17T, PRO110I, PRO53I, SER28I, SER30I, SER35I, SER36T, THR101I, THR102I, THR20T, THR31I, THR56I, THR58I, TRP16T, TRP24T, TRP36I, TRP47I, TYR32I, TYR60I, VAL37I, VAL38T, VAL51I
• T-M: ALA14T, ARG45T, ASN15T, ASN31M, ASP18T, GLN27M, GLN90M, GLN91M, GLN94M, GLY21T, GLY30M, GLY93M, ILE19T, LEU43T, LEU96M, LYS33M, PHE17T, PHE99M, SER28M, SER95M, SER97M, THR98M, TRP16T, TYR37M, TYR92M, VAL38T
• T-U: ALA14T, ALA14U, ALA40T, ALA40U, ALA47T, ALA47U, ALA50T, ALA50U, ALA51T, ALA51U, ALA54T, ALA54U, ALA58T, ALA58U, ALA61T, ALA61U, ALA72T, ALA72U, ARG45T, ARG45U, ASN15T, ASN15U, ASN35T, ASN35U, ASP18T, ASP18U, ASP30T, ASP30U, ASP37T, ASP37U, ASP62T, ASP62U, GLN13T, GLN13U, GLN28T, GLN28U, GLN39T, GLN39U, GLN69T, GLN69U, GLU55T, GLU55U, GLU74U, GLU9T, GLU9U, GLY21T, GLY21U, GLY27T, GLY27U, GLY31T, GLY31U, ILE19T, ILE19U, ILE22T, ILE22U, ILE33T, ILE33U, ILE34T, ILE34U, ILE73T, ILE73U, LEU12T, LEU12U, LEU23T, LEU23U, LEU25T, LEU25U, LEU26T, LEU26U, LEU43T, LEU43U, LEU44T, LEU44U, LEU48T, LEU48U, LEU60T, LEU60U, LEU68T, LEU68U, LEU70T, LEU70U, LEU71T, LEU71U, LEU7T, LEU7U, LYS32T, LYS32U, LYS52T, LYS52U, LYS59T, LYS59U, PHE17T, PHE17U, PHE41T, PHE41U, PHE56T, PHE56U, PHE63T, PHE63U, PRO49T, PRO49U, SER36T, SER36U, SER57T, SER57U, SER64T, SER64U, SER67T, SER67U, THR11T, THR11U, THR20T, THR20U, THR8T, THR8U, TRP16T, TRP16U, TRP24T, TRP24U, TYR10T, TYR10U, VAL29T, VAL29U, VAL38T, VAL38U, VAL42T, VAL42U, VAL46T, VAL46U, VAL53T, VAL53U
• T-N: ALA0N, ALA40T, ALA61T, ASN31N, ASN32N, ASN35T, ASP37T, ASP62T, GLN27N, GLN39T, GLN91N, GLN94N, GLU1N, GLY30N, GLY65T, GLY66T, GLY93N, ILE2N, LEU60T, LEU68T, LEU96N, LYS33N, PHE41T, PHE63T, SER28N, SER36T, SER64T, SER67T, SER95N, VAL38T, VAL42T
• T-J: ALA40T, ASN59J, ASP62T, GLN39T, GLU99J, GLY112J, ILE111J, ILE52J, ILE57J, LEU43T, LEU44T, LEU55J, LYS109J, LYS59T, PHE41T, PHE63T, PRO110J, PRO62J, THR102J, THR58J, TYR60J, VAL38T, VAL42T
• I-K: ALA97I, ARG98I, CYS22I, CYS96I, GLN119I, GLN3I, GLN6I, GLN6K, GLY118I, GLY120I, HIS116I, LEU4I, TRP117I, TYR95I, VAL5I
• I-M: ALA113I, ALA115I, ALA35M, ALA40I, ALA44M, ALA52M, ALA61I, ALA97I, ARG38I, ARG40M, ARG43I, ARG46M, ARG55M, ARG63I, ARG98I, ASN31M, ASN59I, CYS89M, CYS96I, GLN101M, GLN119I, GLN38M, GLN39I, GLN39M, GLN43M, GLN65I, GLN6I, GLN6M, GLN90M, GLN91M, GLN94M, GLU1M, GLU46I, GLU99I, GLY100I, GLY100M, GLY102M, GLY112I, GLY118I, GLY120I, GLY42I, GLY42M, GLY44I, GLY49I, GLY51M, HIS116I, ILE111I, ILE49M, LEU34M, LEU45I, LEU47M, LEU48M, LEU96M, LYS109I, LYS33M, MET48I, PHE114I, PHE64I, PHE99M, PRO110I, PRO45M, PRO56M, PRO62I, SER35I, SER54M, SER57M, SER95M, SER97M, THR101I, THR102I, THR58I, THR98M, TRP117I, TRP36I, TRP36M, TRP47I, TYR37M, TYR50M, TYR60I, TYR87M, TYR88M, TYR92M, TYR95I, VAL37I, VAL86M, VAL93I
• I-U: ALA40U, ASN59I, ASP62U, GLN39U, GLN65I, GLY112I, ILE111I, ILE52I, ILE57I, LEU43U, LEU44U, LEU55I, LEU60U, LYS109I, LYS59U, PHE41U, PHE63U, PRO110I, PRO62I, SER64U, THR58I, TYR60I, VAL38U, VAL42U
• I-J: ALA61I, ALA61J, ARG63I, ARG63J, ARG67I, ARG67J, ARG87I, ARG87J, ASN84J, GLN65I, GLN65J, GLY66I, GLY66J, PHE64I, PHE64J, PRO62I, PRO62J, SER85I, SER85J, TYR60I, TYR60J
• V-K: ALA113K, ALA33K, ALA40V, ALA61K, ALA97K, ARG98K, ASN15V, ASN35V, ASN59K, ASP18V, ASP37V, GLN28V, GLN65K, GLU99K, GLY108K, GLY112K, GLY21V, GLY49K, GLY50K, ILE111K, ILE19V, ILE22V, ILE33V, ILE34V, ILE52K, ILE57K, ILE70K, LEU107K, LEU23V, LEU25V, LEU26V, LEU34K, LEU54K, LEU55K, LYS109K, LYS32V, PHE114K, PHE17V, PHE29K, PRO110K, PRO53K, SER30K, SER35K, SER36V, THR101K, THR102K, THR20V, THR31K, THR56K, THR58K, TRP16V, TRP24V, TRP36K, TRP47K, TYR32K, TYR60K, VAL37K, VAL38V, VAL51K
• V-L: ALA0L, ALA40V, ALA61V, ASN31L, ASN32L, ASN35V, ASP37V, ASP62V, GLN27L, GLN39V, GLN91L, GLN94L, GLU1L, GLY30L, GLY65V, GLY66V, GLY93L, ILE2L, LEU60V, LEU68V, LEU96L, LYS33L, PHE41V, PHE63V, SER28L, SER36V, SER64V, SER67V, SER95L, TYR92L, VAL38V, VAL42V
• V-O: ALA14V, ASN15V, ASN31O, ASP18V, GLN90O, GLN91O, GLN94O, GLY21V, GLY30O, GLY93O, ILE19V, LEU43V, LEU96O, LYS33O, PHE17V, PHE99O, SER95O, SER97O, THR98O, TRP16V, TYR92O, VAL38V
• K-M: ALA44M, GLN6K, PRO45M
• K-O: ALA0O, ALA104K, ALA113K, ALA115K, ALA35O, ALA40K, ALA44O, ALA52O, ALA61K, ALA97K, ARG38K, ARG40O, ARG43K, ARG46O, ARG55O, ARG63K, ARG98K, ASN31O, ASN59K, CYS89O, CYS96K, GLN101O, GLN119K, GLN38O, GLN39K, GLN39O, GLN43O, GLN65K, GLN6O, GLN90O, GLN91O, GLN94O, GLU1O, GLU46K, GLU99K, GLY100K, GLY100O, GLY102O, GLY103K, GLY105K, GLY112K, GLY118K, GLY120K, GLY42K, GLY42O, GLY44K, GLY49K, GLY51O, GLY58O, HIS116K, ILE111K, ILE49O, LEU34O, LEU45K, LEU47O, LEU48O, LEU96O, LYS109K, LYS33O, MET48K, PHE114K, PHE64K, PHE99O, PRO110K, PRO45O, PRO56O, PRO62K, SER35K, SER54O, SER57O, SER95O, SER97O, THR101K, THR102K, THR58K, THR98O, TRP117K, TRP36K, TRP36O, TRP47K, TYR37O, TYR50O, TYR60K, TYR87O, TYR88O, TYR92O, TYR95K, VAL37K, VAL59O, VAL86O, VAL93K
• M-U: ALA40U, ALA61U, ASN31M, ASN32M, ASN35U, ASP37U, ASP62U, GLN27M, GLN39U, GLN91M, GLN94M, GLU1M, GLY30M, GLY65U, GLY66U, GLY93M, ILE2M, LEU60U, LEU68U, LEU96M, LYS33M, PHE41U, PHE63U, SER28M, SER36U, SER64U, SER67U, SER95M, VAL38U, VAL42U
• U-N: ALA0N, ALA14U, ALA40U, ARG45U, ASN15U, ASN31N, ASP18U, GLN27N, GLN39U, GLN90N, GLN91N, GLN94N, GLY21U, GLY30N, GLY93N, ILE19U, LEU43U, LEU96N, LYS33N, PHE17U, PHE99N, SER95N, SER97N, THR98N, TRP16U, TYR37N, TYR92N, VAL38U
• U-J: ALA113J, ALA33J, ALA97J, ARG98J, ASN15U, ASN35U, ASN59J, ASP18U, ASP37U, GLN28U, GLU99J, GLY100J, GLY108J, GLY112J, GLY21U, GLY49J, GLY50J, ILE111J, ILE19U, ILE22U, ILE33U, ILE52J, ILE57J, ILE70J, LEU107J, LEU23U, LEU25U, LEU34J, LEU54J, LEU55J, LYS109J, LYS32U, PHE114J, PHE17U, PRO110J, PRO53J, SER30J, SER35J, SER36U, THR101J, THR102J, THR20U, THR31J, THR56J, THR58J, TRP106J, TRP16U, TRP24U, TRP36J, TRP47J, TYR32J, TYR60J, VAL37J, VAL38U, VAL51J
• N-J: ALA0N, ALA104J, ALA113J, ALA115J, ALA35N, ALA44N, ALA52N, ALA61J, ALA97J, ARG38J, ARG40N, ARG43J, ARG46N, ARG55N, ARG63J, ARG98J, ASN59J, CYS89N, CYS96J, GLN101N, GLN119J, GLN38N, GLN39J, GLN39N, GLN43N, GLN6J, GLN6N, GLN90N, GLN91N, GLN94N, GLU1N, GLU46J, GLU99J, GLY100J, GLY100N, GLY102N, GLY103J, GLY112J, GLY118J, GLY120J, GLY42J, GLY42N, GLY44J, GLY49J, GLY50J, GLY51N, HIS116J, ILE111J, ILE49N, LEU34N, LEU45J, LEU47N, LEU48N, LEU96N, LYS109J, LYS33N, MET48J, PHE114J, PHE64J, PHE99N, PRO110J, PRO45N, PRO56N, PRO62J, SER35J, SER54N, SER57N, SER95N, SER97N, THR101J, THR102J, THR58J, THR98N, TRP117J, TRP36J, TRP36N, TRP47J, TYR37N, TYR50N, TYR60J, TYR87N, TYR88N, TYR92N, TYR95J, VAL37J, VAL86N, VAL93J