3OPZ

crystal structure of trans-sialidase in complex with the fab fragment of a neutralizing monoclonal igg antibody

• Total interactions analyzed: 36
• Total true interactions: 12
• Strongest Interaction:
  • Chains: C-J
  • Int. Res.: 55
  • Norm. En. per Res.: -4.2284
• Hub Node: B(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
A-H	-45.9733	-35.0963	-148.949	-230.0186	57	9	0	5087	2	18	13
A-L	-8.0415	0.0	-99.7088	-107.7503	54	9	0	4124	0	3	7
B-H	0.0	-2.6411	-6.7389	-9.38	22	0	0	292	0	3	5
B-I	-49.0349	-35.6223	-137.215	-221.8722	56	12	0	5123	2	18	13
B-M	-14.39	0.0	-81.9464	-96.3364	55	11	0	4080	0	3	7
C-J	-59.9688	-31.1398	-141.453	-232.5617	55	11	0	5171	1	18	12
C-N	-19.7066	0.0	-96.6708	-116.3774	51	8	0	4098	0	3	7
H-I	-2.9518	0.0	-25.9861	-28.9379	27	6	0	1112	0	2	1
H-L	-49.8306	-12.7072	-504.573	-567.1108	194	31	12	19687	1	25	23
I-L	0.0	-5.5885	-1.8338	-7.4223	25	0	0	336	0	3	6
I-M	-62.2442	-21.0969	-518.456	-601.7971	198	34	12	19986	1	26	23
J-N	-57.2921	-17.4898	-519.954	-594.7359	196	24	12	19873	1	25	22

Interface residues

• A-H: ALA126A, ALA165A, ARG117A, ARG127A, ARG93A, ARG98H, ASN114A, ASN173A, ASN198A, ASN59H, ASN60A, ASN61H, ASP102H, ASP125A, ASP128A, ASP32H, ASP50H, GLN174A, GLU166A, GLU62H, GLY103H, GLY124A, GLY54H, GLY55H, GLY56H, GLY99H, HIS100H, HIS123A, HIS171A, ILE58H, LEU53H, LYS199A, LYS200A, LYS201A, MET170A, PHE29H, SER104H, SER115A, SER116A, SER118A, SER122A, THR121A, THR172A, THR30H, TRP120A, TRP129A, TRP33H, TRP47H, TYR101H, TYR105H, TYR113A, TYR119A, TYR31H, TYR52H, TYR57H, TYR60H, VAL91A
• A-L: ALA54L, ARG117A, ARG249A, ARG311A, ASN198A, ASN60A, ASP247A, GLN202A, GLN89L, GLY124A, GLY65L, GLY67L, HIS123A, HIS31L, HIS33L, HIS88L, ILE49L, LEU53L, LYS199A, LYS200A, LYS201A, PHE58A, PHE69L, PHE93L, PRO283A, PRO94L, SER115A, SER116A, SER118A, SER122A, SER27L, SER28L, SER30L, SER51L, SER61A, SER66L, SER90A, SER91L, SER95L, THR121A, THR50L, THR68L, THR92L, TRP120A, TRP312A, TRP90L, TYR119A, TYR248A, TYR48L, TYR52L, TYR70L, VAL203A, VAL29L, VAL91A
• B-H: ALA165B, ARG223B, GLN111H, GLN5H, GLN6H, GLU161B, GLU166B, GLU168B, GLY169B, GLY8H, LYS200B, LYS211H, LYS23H, LYS3H, MET167B, MET170B, PHE163B, PHE226B, PRO164B, SER21H, SER7H, VAL25H
• B-I: ALA126B, ALA165B, ARG117B, ARG127B, ARG93B, ARG98I, ASN114B, ASN173B, ASN198B, ASN59I, ASN60B, ASN61I, ASP102I, ASP125B, ASP128B, ASP32I, ASP50I, GLN174B, GLU166B, GLU62I, GLY103I, GLY124B, GLY54I, GLY55I, GLY56I, GLY99I, HIS100I, HIS123B, HIS171B, ILE58I, LEU53I, LYS199B, LYS200B, LYS201B, PHE29I, SER104I, SER115B, SER116B, SER118B, SER122B, THR121B, THR172B, THR30I, TRP120B, TRP129B, TRP33I, TRP47I, TYR101I, TYR105I, TYR113B, TYR119B, TYR31I, TYR52I, TYR57I, TYR60I, VAL91B
• B-M: ALA54M, ARG117B, ARG249B, ARG311B, ASN198B, ASN60B, ASP247B, GLN202B, GLN282B, GLN89M, GLY124B, GLY65M, GLY67M, HIS123B, HIS31M, HIS33M, HIS88M, ILE49M, LEU53M, LYS199B, LYS200B, LYS201B, PHE58B, PHE69M, PHE93M, PRO283B, PRO94M, SER115B, SER116B, SER118B, SER122B, SER27M, SER28M, SER30M, SER51M, SER61B, SER66M, SER90B, SER91M, SER95M, THR121B, THR50M, THR68M, THR92M, TRP120B, TRP312B, TRP90M, TYR119B, TYR248B, TYR48M, TYR52M, TYR70M, VAL203B, VAL29M, VAL91B
• C-J: ALA126C, ALA165C, ARG117C, ARG127C, ARG93C, ARG98J, ASN114C, ASN173C, ASN198C, ASN59J, ASN60C, ASP102J, ASP125C, ASP128C, ASP32J, ASP50J, GLN174C, GLU166C, GLU62J, GLY103J, GLY124C, GLY54J, GLY55J, GLY56J, GLY99J, HIS100J, HIS123C, HIS171C, ILE58J, LEU53J, LYS199C, LYS200C, LYS201C, SER104J, SER115C, SER116C, SER118C, SER122C, THR121C, THR172C, THR28J, THR30J, TRP120C, TRP129C, TRP33J, TRP47J, TYR101J, TYR105J, TYR113C, TYR119C, TYR31J, TYR52J, TYR57J, TYR60J, VAL91C
• C-N: ALA54N, ARG117C, ARG249C, ARG311C, ASN198C, ASN60C, ASP247C, GLN202C, GLN282C, GLN89N, GLY124C, GLY65N, GLY67N, HIS123C, HIS31N, HIS33N, HIS88N, ILE49N, LEU53N, LYS199C, LYS200C, LYS201C, PHE58C, PHE69N, PHE93N, PRO283C, PRO94N, SER116C, SER118C, SER122C, SER27N, SER28N, SER30N, SER51N, SER66N, SER91N, SER95N, THR121C, THR68N, THR92N, TRP120C, TRP312C, TRP90N, TYR119C, TYR248C, TYR48N, TYR52N, TYR70N, VAL203C, VAL29N, VAL91C
• H-I: ALA72I, ASN161H, ASN202H, ASP73I, GLN197H, GLY163H, GLY168H, GLY54I, GLY55I, LEU165H, LYS3H, LYS65I, SER162H, SER164H, SER166H, SER167H, SER75I, SER76I, SER77I, THR159H, THR28I, THR30I, THR74I, TRP160H, TYR31I, TYR60I, VAL169H
• H-L: ALA129L, ALA131H, ALA174H, ALA54L, ALA97H, ARG210L, ARG219H, ARG40H, ARG98H, ASN136L, ASN137L, ASN160L, ASN209L, ASN211L, ASN59H, ASN61H, ASP102H, ASP107H, ASP136H, ASP164L, ASP166L, ASP169L, ASP1L, ASP50H, ASP84L, CYS133L, CYS134H, CYS146H, CYS87L, CYS96H, GLN111H, GLN123L, GLN177H, GLN36L, GLN39H, GLN6H, GLN6L, GLN89L, GLU122L, GLU212L, GLU217H, GLU46H, GLU62H, GLY100L, GLY103H, GLY110H, GLY112H, GLY127L, GLY128L, GLY135H, GLY145H, GLY157L, GLY168H, GLY220H, GLY35H, GLY40L, GLY42H, GLY44H, GLY49H, GLY98L, GLY99H, HIS100H, HIS170H, HIS31L, HIS33L, HIS37L, HIS43H, HIS88L, ILE116L, ILE216H, ILE47L, ILE48H, ILE49L, ILE58H, ILE93H, LEU124L, LEU130H, LEU135L, LEU144H, LEU147H, LEU159L, LEU176H, LEU178L, LEU180H, LEU180L, LEU183H, LEU3L, LEU45H, LEU45L, LEU46L, LYS149H, LYS168L, LYS206L, LYS214H, LYS215H, LYS38H, LYS38L, LYS44L, LYS63H, MET174L, MET32L, PHE106H, PHE117L, PHE134L, PHE138L, PHE172H, PHE208L, PHE93L, PHE97L, PRO118L, PRO119L, PRO129H, PRO132H, PRO173H, PRO221H, PRO41H, PRO43L, PRO94L, SER104H, SER115L, SER120L, SER121L, SER126H, SER126L, SER130L, SER138H, SER141H, SER161L, SER167H, SER173L, SER175L, SER176L, SER178H, SER184H, SER185H, SER186H, SER207L, SER30L, SER39L, SER42L, SER55L, SER91L, SER95L, SER99L, THR113L, THR125L, THR143H, THR163L, THR171H, THR171L, THR177L, THR179L, THR182H, THR188H, THR222H, THR41L, THR50L, THR92L, THR96L, TRP109H, TRP160H, TRP162L, TRP194H, TRP33H, TRP34L, TRP36H, TRP47H, TRP90L, TYR101H, TYR105H, TYR108H, TYR128H, TYR172L, TYR181H, TYR185L, TYR35L, TYR48L, TYR52L, TYR60H, TYR85L, TYR86L, TYR95H, VAL114L, VAL127H, VAL131L, VAL132L, VAL133H, VAL142H, VAL148H, VAL158L, VAL169H, VAL175H, VAL187H, VAL37H
• I-L: ALA72I, ARG60L, ASP73I, GLN82I, GLU80L, GLY15I, GLY56L, GLY66I, ILE69I, LEU53L, LYS168L, LYS19I, LYS44L, LYS67I, PRO58L, SER17I, SER55L, SER59L, SER75I, SER84I, SER85I, THR16I, THR71I, TYR80I, VAL57L
• I-M: ALA129M, ALA131I, ALA174I, ALA54M, ALA97I, ARG210M, ARG219I, ARG40I, ARG98I, ASN136M, ASN137M, ASN160M, ASN209M, ASN211M, ASN59I, ASN61I, ASP102I, ASP107I, ASP136I, ASP164M, ASP166M, ASP169M, ASP1M, ASP50I, ASP84M, CYS133M, CYS134I, CYS146I, CYS87M, CYS96I, GLN111I, GLN123M, GLN165M, GLN177I, GLN36M, GLN39I, GLN6I, GLN6M, GLN89M, GLU122M, GLU212M, GLU217I, GLU46I, GLU62I, GLY100M, GLY103I, GLY110I, GLY112I, GLY127M, GLY128M, GLY135I, GLY139I, GLY145I, GLY157M, GLY168I, GLY220I, GLY35I, GLY40M, GLY42I, GLY44I, GLY49I, GLY98M, GLY99I, HIS100I, HIS170I, HIS31M, HIS33M, HIS37M, HIS43I, HIS88M, ILE116M, ILE216I, ILE47M, ILE48I, ILE49M, ILE58I, ILE93I, LEU124M, LEU130I, LEU135M, LEU144I, LEU147I, LEU159M, LEU176I, LEU178M, LEU180I, LEU180M, LEU183I, LEU45I, LEU45M, LEU46M, LYS149I, LYS168M, LYS206M, LYS214I, LYS215I, LYS38I, LYS38M, LYS44M, LYS63I, MET174M, MET32M, PHE106I, PHE117M, PHE134M, PHE138M, PHE172I, PHE208M, PHE93M, PHE97M, PRO118M, PRO119M, PRO129I, PRO132I, PRO173I, PRO221I, PRO41I, PRO43M, PRO94M, SER104I, SER115M, SER120M, SER121M, SER126I, SER126M, SER130M, SER140I, SER141I, SER161M, SER166I, SER167I, SER167M, SER173M, SER175M, SER176M, SER178I, SER184I, SER185I, SER186I, SER207M, SER30M, SER39M, SER42M, SER55M, SER91M, SER95M, SER99M, THR113M, THR125M, THR137I, THR143I, THR163M, THR171I, THR171M, THR177M, THR179M, THR182I, THR188I, THR222I, THR41M, THR50M, THR92M, THR96M, TRP109I, TRP160I, TRP162M, TRP33I, TRP34M, TRP36I, TRP47I, TRP90M, TYR101I, TYR105I, TYR108I, TYR128I, TYR172M, TYR181I, TYR185M, TYR191M, TYR35M, TYR48M, TYR52M, TYR60I, TYR85M, TYR86M, TYR95I, VAL114M, VAL127I, VAL131M, VAL132M, VAL133I, VAL142I, VAL148I, VAL158M, VAL169I, VAL175I, VAL187I, VAL37I
• J-N: ALA129N, ALA131J, ALA174J, ALA54N, ALA97J, ARG210N, ARG219J, ARG40J, ARG98J, ASN136N, ASN137N, ASN160N, ASN209N, ASN211N, ASN59J, ASN61J, ASP102J, ASP107J, ASP136J, ASP164N, ASP166N, ASP169N, ASP1N, ASP50J, ASP84N, CYS133N, CYS134J, CYS146J, CYS87N, CYS96J, GLN111J, GLN123N, GLN165N, GLN177J, GLN36N, GLN39J, GLN6J, GLN6N, GLN89N, GLU122N, GLU212N, GLU217J, GLU46J, GLU62J, GLY100N, GLY103J, GLY110J, GLY112J, GLY128N, GLY135J, GLY145J, GLY157N, GLY168J, GLY220J, GLY35J, GLY40N, GLY42J, GLY44J, GLY49J, GLY98N, GLY99J, HIS100J, HIS170J, HIS31N, HIS33N, HIS37N, HIS43J, HIS88N, ILE116N, ILE216J, ILE47N, ILE48J, ILE49N, ILE58J, ILE93J, LEU124N, LEU130J, LEU135N, LEU144J, LEU147J, LEU159N, LEU176J, LEU178N, LEU180J, LEU180N, LEU183J, LEU45J, LEU45N, LEU46N, LEU4J, LYS149J, LYS168N, LYS206N, LYS214J, LYS215J, LYS38J, LYS38N, LYS44N, LYS63J, MET174N, MET32N, PHE106J, PHE117N, PHE134N, PHE138N, PHE172J, PHE208N, PHE93N, PHE97N, PRO118N, PRO119N, PRO129J, PRO132J, PRO173J, PRO221J, PRO41J, PRO43N, PRO94N, SER104J, SER115N, SER120N, SER121N, SER126J, SER126N, SER130N, SER138J, SER141J, SER161N, SER166J, SER167J, SER167N, SER173N, SER175N, SER176N, SER178J, SER184J, SER185J, SER186J, SER207N, SER30N, SER39N, SER42N, SER55N, SER91N, SER95N, SER99N, THR113N, THR114J, THR125N, THR143J, THR163N, THR171J, THR171N, THR177N, THR179N, THR182J, THR188J, THR222J, THR41N, THR50N, THR92N, THR96N, TRP109J, TRP160J, TRP162N, TRP33J, TRP34N, TRP36J, TRP47J, TRP90N, TYR101J, TYR105J, TYR108J, TYR128J, TYR172N, TYR181J, TYR185N, TYR35N, TYR48N, TYR52N, TYR60J, TYR85N, TYR86N, TYR95J, VAL114N, VAL127J, VAL131N, VAL132N, VAL133J, VAL142J, VAL148J, VAL158N, VAL169J, VAL175J, VAL187J, VAL37J