3SGE

crystal structure of mab 17.2 in complex with r13 peptide

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: J-M
  • Int. Res.: 45
  • Norm. En. per Res.: -5.3169
• Hub Node: L(5)

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	-12.0165	-15.1334	274.299	247.1491	181	11	8	18151	1	13	12
L-I	0.0	1.2534	-10.6782	-9.4248	21	0	0	645	0	5	3
L-J	-35.3921	-10.3365	-137.128	-182.8567	87	4	3	5434	1	17	18
L-K	-14.7695	-15.8163	-102.656	-133.2417	32	1	2	3222	1	8	5
L-M	0.0	0.0	-2.0803	-2.0803	6	0	0	199	0	0	0
H-J	0.0	-12.957	-5.3672	-18.3243	6	0	0	155	2	2	4
H-K	-53.4107	-51.0196	-129.27	-233.7003	44	8	0	4309	1	20	4
I-J	-59.7914	-7.2638	293.457	226.4018	176	18	7	17377	0	13	13
I-M	-16.3649	-16.6842	-118.056	-151.1052	33	6	3	3547	1	8	5
J-M	-39.5093	-52.9691	-146.782	-239.2604	45	5	0	4773	1	22	3

Interface residues

• L-H: ALA127H, ALA131H, ALA132H, ALA135L, ALA170H, ALA49H, ALA63H, ARG100H, ARG190H, ARG215H, ARG216L, ARG38H, ARG50H, ARG51L, ARG52H, ASN135H, ASN142L, ASN143L, ASN166L, ASN215L, ASN217L, ASN35H, ASN39L, ASP170L, ASP172L, ASP175L, ASP1L, ASP216H, ASP60L, ASP64H, CYS139L, CYS142H, CYS217H, CYS219L, CYS93L, CYS98H, GLN107H, GLN129L, GLN173H, GLN39H, GLN43L, GLN47L, GLN95L, GLU128L, GLU218L, GLU46H, GLU6H, GLY101H, GLY104L, GLY105L, GLY106H, GLY106L, GLY108H, GLY129H, GLY134L, GLY141H, GLY146H, GLY163L, GLY164H, GLY42H, GLY44H, GLY46L, GLY96L, HIS166H, ILE122L, ILE212H, ILE53L, LEU126H, LEU130L, LEU140H, LEU141L, LEU143H, LEU165L, LEU172H, LEU176H, LEU179H, LEU184L, LEU186L, LEU41L, LEU42L, LEU45H, LEU4H, LEU52L, LEU55L, LYS145H, LYS174L, LYS210H, LYS211H, LYS212L, LYS43H, LYS50L, LYS67H, MET137H, MET180L, MET95H, PHE103L, PHE123L, PHE140L, PHE144L, PHE168H, PHE214L, PHE99L, PRO100L, PRO124L, PRO125H, PRO125L, PRO128H, PRO169H, PRO49L, SER121L, SER122H, SER126L, SER127L, SER130H, SER132L, SER136L, SER162H, SER163H, SER167L, SER173L, SER179L, SER180H, SER181H, SER181L, SER182H, SER182L, SER213L, SER48L, SER61L, SER65H, THR102H, THR102L, THR103H, THR119L, THR131L, THR139H, THR167H, THR169L, THR177L, THR178H, THR183L, THR184H, THR185L, THR60H, TRP105H, TRP156H, TRP168L, TRP36H, TRP40L, TRP47H, TRP94L, TYR101L, TYR104H, TYR124H, TYR177H, TYR178L, TYR191L, TYR197L, TYR37L, TYR54L, TYR61H, TYR62H, TYR91L, TYR92L, TYR97H, VAL120L, VAL123H, VAL137L, VAL138H, VAL138L, VAL144H, VAL164L, VAL165H, VAL171H, VAL183H, VAL208H, VAL213H, VAL37H, VAL48H, VAL90L, VAL99H
• L-I: ASP1I, ASP31I, ASP75L, GLN27I, GLN6L, HIS98I, LEU9L, LYS24L, PHE99I, PRO100I, PRO8L, SER22L, SER26L, SER32I, SER72L, SER97I, THR5L, THR74L, THR7L, TYR101I, VAL3L
• L-J: ALA114L, ALA19L, ALA63J, ARG10J, ARG113L, ARG50J, ARG52J, ARG69J, ARG74J, ASN150L, ASN162L, ASN56J, ASN57J, ASN86J, ASP115L, ASP148L, ASP64J, ASP68J, ASP75J, ASP76J, GLN13J, GLN161L, GLN17L, GLN6L, GLN78J, GLN84J, GLU110L, GLU159L, GLY104L, GLY105L, GLY106L, HIS203L, ILE149L, ILE21L, ILE51J, ILE55J, ILE72J, ILE80L, LEU109L, LEU11L, LEU9L, LYS108L, LYS112L, LYS147L, LYS19J, LYS204L, LYS24L, LYS54J, LYS67J, MET4L, MET80J, PHE70J, PRO146L, PRO18L, PRO8L, SER12L, SER17J, SER206L, SER20L, SER22L, SER53J, SER59J, SER73J, SER77J, SER79J, THR107L, THR10L, THR14L, THR202L, THR205L, THR207L, THR5L, THR60J, THR71J, THR7L, TRP168L, TRP47J, TYR145L, TYR58J, TYR61J, TYR62J, TYR82J, TYR92L, VAL13L, VAL3L, VAL66J, VAL83L
• L-K: ARG51L, ASN39L, ASP31L, ASP33L, ASP5K, ASP60L, ASP6K, GLN95L, GLY10K, GLY8K, GLY96L, HIS98L, ILE53L, LEU11K, LEU38L, LEU41L, LEU55L, LYS35L, LYS58L, MET7K, PHE103L, PHE99L, PHE9K, SER32L, SER97L, THR102L, THR36L, TRP94L, TYR101L, TYR37L, TYR54L, VAL56L
• L-M: LEU11M, LYS24L, PRO8L, SER22L, THR5L, THR7L
• H-J: ARG69J, ASP68J, GLY42H, GLY44H, LYS43H, LYS67J
• H-K: ALA33H, ALA49H, ARG100H, ARG50H, ARG52H, ARG74H, ASN30H, ASN32H, ASN35H, ASN56H, ASN57H, ASP4K, ASP5K, ASP6K, GLU1K, GLU2K, GLU3K, GLY101H, GLY10K, GLY8K, ILE51H, ILE55H, LEU11K, LYS54H, MET34H, MET7K, PHE27H, PHE29H, PHE9K, SER28H, SER53H, SER59H, THR102H, THR103H, THR31H, TRP105H, TRP36H, TRP47H, TYR104H, TYR58H, TYR61H, VAL37H, VAL48H, VAL99H
• I-J: ALA127J, ALA131J, ALA132J, ALA135I, ALA170J, ALA40J, ALA49J, ALA63J, ARG100J, ARG190J, ARG215J, ARG216I, ARG38J, ARG50J, ARG51I, ARG52J, ASN135J, ASN142I, ASN143I, ASN166I, ASN215I, ASN217I, ASN35J, ASN39I, ASP170I, ASP172I, ASP175I, ASP1I, ASP216J, ASP60I, ASP64J, CYS139I, CYS142J, CYS217J, CYS219I, CYS93I, CYS98J, GLN107J, GLN129I, GLN133J, GLN173J, GLN39J, GLN43I, GLN47I, GLN95I, GLU128I, GLU218I, GLU46J, GLU6J, GLY101J, GLY104I, GLY105I, GLY106I, GLY106J, GLY108J, GLY129J, GLY134I, GLY141J, GLY163I, GLY164J, GLY42J, GLY44J, GLY46I, GLY96I, HIS166J, ILE122I, ILE212J, ILE53I, LEU126J, LEU130I, LEU140J, LEU141I, LEU143J, LEU165I, LEU172J, LEU179J, LEU186I, LEU41I, LEU42I, LEU45J, LEU4J, LEU52I, LYS108I, LYS145J, LYS147I, LYS174I, LYS210J, LYS211J, LYS212I, LYS43J, LYS50I, LYS67J, MET137J, MET180I, MET95J, PHE103I, PHE123I, PHE140I, PHE144I, PHE168J, PHE214I, PHE99I, PRO100I, PRO124I, PRO125I, PRO125J, PRO128J, PRO169J, PRO49I, SER121I, SER122J, SER126I, SER127I, SER130J, SER132I, SER136I, SER162J, SER163J, SER167I, SER179I, SER180J, SER181I, SER181J, SER182I, SER182J, SER213I, SER48I, SER61I, SER65J, THR102I, THR102J, THR103J, THR119I, THR131I, THR139J, THR167J, THR169I, THR177I, THR178J, THR183I, THR184J, THR185I, THR60J, TRP105J, TRP156J, TRP168I, TRP36J, TRP47J, TRP94I, TYR101I, TYR104J, TYR124J, TYR178I, TYR191I, TYR37I, TYR54I, TYR61J, TYR62J, TYR91I, TYR92I, TYR97J, VAL120I, VAL123J, VAL137I, VAL138I, VAL138J, VAL144J, VAL164I, VAL165J, VAL171J, VAL183J, VAL213J, VAL37J, VAL48J, VAL90I, VAL99J
• I-M: ARG51I, ASN39I, ASP31I, ASP33I, ASP5M, ASP60I, ASP6M, GLN95I, GLY10M, GLY8M, GLY96I, HIS98I, ILE53I, LEU11M, LEU38I, LEU41I, LEU55I, LYS35I, LYS58I, MET7M, PHE103I, PHE99I, PHE9M, PRO100I, SER32I, SER97I, THR102I, THR36I, TRP94I, TYR101I, TYR37I, TYR54I, VAL56I
• J-M: ALA33J, ALA49J, ARG100J, ARG50J, ARG52J, ARG74J, ASN30J, ASN32J, ASN35J, ASN56J, ASN57J, ASP4M, ASP5M, ASP6M, ASP76J, GLU1M, GLU2M, GLU3M, GLY101J, GLY10M, GLY8M, ILE51J, ILE55J, LEU11M, LYS54J, MET34J, MET7M, PHE27J, PHE29J, PHE9M, SER28J, SER53J, SER59J, THR102J, THR103J, THR31J, TRP105J, TRP36J, TRP47J, TYR104J, TYR58J, TYR61J, VAL37J, VAL48J, VAL99J