2OSL

crystal structure of rituximab fab in complex with an epitope peptide

• Total interactions analyzed: 15
• Total true interactions: 9
• Strongest Interaction:
  • Chains: H-P
  • Int. Res.: 43
  • Norm. En. per Res.: -3.1557
• Hub Node: H(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
L-H	-19.1316	-25.54	273.799	229.1273	198	14	10	18581	2	17	15
L-B	-19.7183	-23.2112	-89.1936	-132.1231	66	6	2	4613	1	16	17
L-P	0.0	0.0	-28.0602	-28.0602	15	0	0	857	0	0	0
H-B	-3.5	0.0	-23.3682	-26.8682	24	1	0	1260	0	1	1
H-A	0.0	0.0	-0.0044	-0.0044	3	0	0	6	0	0	0
H-P	-14.1758	-4.1811	-117.339	-135.6959	43	6	1	4152	0	5	4
B-A	-31.712	-22.678	-466.239	-520.6291	193	10	11	18043	3	11	13
B-Q	0.0	0.0	-30.2043	-30.2043	18	0	0	1096	0	0	0
A-Q	-11.0757	-2.8382	-127.824	-141.7379	45	11	1	4207	0	5	3

Interface residues

• L-H: ALA113H, ALA129L, ALA133H, ALA144H, ALA145H, ALA176H, ALA49L, ALA50H, ALA54L, ALA97H, ARG141L, ARG43H, ARG98H, ASN109H, ASN136L, ASN137L, ASN209L, ASN33H, ASN52L, ASN61H, ASN93L, ASP105H, ASP121L, ASP152H, ASP166L, ASP169L, CYS133L, CYS148H, CYS213L, CYS224H, CYS87L, CYS96H, GLN123L, GLN159L, GLN165L, GLN179H, GLN1L, GLN37L, GLN39H, GLN62H, GLN6H, GLN6L, GLN88L, GLN89L, GLU122L, GLU160L, GLU164L, GLU212L, GLU220H, GLU46H, GLY100L, GLY103H, GLY104H, GLY112H, GLY114H, GLY141H, GLY142H, GLY147H, GLY170H, GLY211L, GLY40L, GLY44H, GLY49H, GLY98L, GLY99L, HIS172H, HIS33L, HIS35H, ILE116L, ILE32L, ILE47L, ILE48H, LEU124L, LEU132H, LEU134L, LEU135L, LEU146H, LEU149H, LEU174L, LEU178H, LEU178L, LEU180L, LEU186H, LEU45H, LEU53L, LYS125L, LYS137H, LYS151H, LYS168L, LYS206L, LYS217H, LYS218H, LYS222H, LYS38H, LYS38L, LYS44L, LYS63H, MET34H, PHE108H, PHE115L, PHE117L, PHE130H, PHE138L, PHE174H, PHE208L, PHE35L, PHE64H, PHE97L, PRO118L, PRO119L, PRO131H, PRO134H, PRO175H, PRO39L, PRO41H, PRO43L, PRO45L, PRO94L, PRO95L, SER113L, SER120L, SER126L, SER128H, SER130L, SER135H, SER136H, SER138H, SER140H, SER161L, SER167L, SER169H, SER173L, SER175L, SER176L, SER180H, SER185H, SER187H, SER188H, SER194H, SER207L, SER223H, SER30L, SER41L, SER42L, SER55L, SER59H, SER99H, THR100H, THR116H, THR128L, THR139H, THR143H, THR163L, THR171L, THR173H, THR177L, THR179L, THR191H, THR205L, THR40H, THR50L, THR84L, THR91L, THR96L, TRP106H, TRP111H, TRP34L, TRP36H, TRP46L, TRP47H, TRP90L, TYR101H, TYR102H, TYR107H, TYR172L, TYR185L, TYR31L, TYR48L, TYR60H, TYR85L, TYR86L, TYR95H, VAL110H, VAL114L, VAL129H, VAL131L, VAL132L, VAL162L, VAL171H, VAL177H, VAL189H, VAL190H, VAL192H, VAL219H, VAL29L, VAL37H, VAL57L, VAL93H
• L-B: ALA110L, ALA111L, ALA152B, ALA192B, ALA79L, ARG107L, ARG60L, ARG76L, ASN136L, ASN137L, ASN151B, ASP150B, ASP166L, ASP169L, GLN146B, GLN154B, GLN198B, GLN198L, GLU142B, GLU17L, GLU194B, GLU78L, GLU80L, GLY16L, GLY199B, GLY199L, HIS188B, HIS197B, HIS197L, ILE105L, LEU153B, LEU200B, LEU200L, LYS106B, LYS106L, LYS144B, LYS148B, LYS168L, LYS189B, LYS206L, PHE138L, PRO112L, PRO15L, PRO203B, SER113L, SER14L, SER155B, SER167L, SER170L, SER201B, SER201L, SER202B, THR108L, THR171L, THR196B, THR205B, TRP147B, TYR139L, TYR172L, VAL109B, VAL109L, VAL114L, VAL149B, VAL190B, VAL59L, VAL77L
• L-P: ALA170P, ASN171P, ASN93L, CYS167P, GLN88L, GLU168P, LYS175P, PRO169P, PRO172P, PRO94L, PRO95L, SER92L, THR91L, TRP90L, TYR184P
• H-B: ALA183B, ASN157B, ASP184B, GLN154B, GLY141H, GLY142H, GLY156B, GLY170H, HIS188B, LEU153B, LEU180B, LYS187B, PRO193H, SER138H, SER140H, SER155B, SER169H, SER181B, SER194H, THR139H, THR143H, THR179B, THR191H, VAL192H
• H-A: PRO193H, SER180A, SER195H
• H-P: ALA170P, ALA50H, ARG98H, ASN171P, ASN176P, ASN33H, ASN55H, ASN61H, ASP105H, ASP57H, GLU168P, GLU174P, GLY49H, GLY54H, GLY56H, HIS35H, ILE51H, LEU70H, LYS175P, MET34H, PHE108H, PRO169P, PRO172P, PRO178P, PRO53H, SER173P, SER177P, SER179P, SER31H, SER59H, SER99H, THR100H, THR180P, THR30H, THR58H, TRP106H, TRP47H, TYR101H, TYR102H, TYR107H, TYR32H, TYR52H, TYR60H
• B-A: ALA113A, ALA129B, ALA133A, ALA144A, ALA145A, ALA176A, ALA49B, ALA50A, ALA54B, ALA97A, ARG43A, ARG98A, ASN109A, ASN136B, ASN137B, ASN157B, ASN33A, ASN52B, ASN61A, ASN93B, ASP105A, ASP121B, ASP152A, ASP166B, ASP169B, CYS133B, CYS148A, CYS213B, CYS87B, CYS96A, GLN123B, GLN159B, GLN165B, GLN179A, GLN1B, GLN37B, GLN39A, GLN62A, GLN6A, GLN6B, GLN88B, GLN89B, GLU122B, GLU160B, GLU164B, GLU220A, GLU46A, GLY100B, GLY103A, GLY104A, GLY112A, GLY114A, GLY127B, GLY142A, GLY147A, GLY170A, GLY182A, GLY40B, GLY42A, GLY44A, GLY49A, GLY98B, GLY99B, HIS172A, HIS33B, HIS35A, ILE116B, ILE32B, ILE47B, ILE48A, LEU124B, LEU132A, LEU134B, LEU135B, LEU146A, LEU149A, LEU174B, LEU178A, LEU178B, LEU180B, LEU183A, LEU186A, LEU45A, LEU53B, LYS125A, LYS125B, LYS137A, LYS151A, LYS168B, LYS206B, LYS217A, LYS38A, LYS38B, LYS44B, LYS63A, PHE108A, PHE115B, PHE117B, PHE130A, PHE138B, PHE174A, PHE208B, PHE35B, PHE64A, PHE97B, PRO118B, PRO119B, PRO131A, PRO134A, PRO175A, PRO39B, PRO41A, PRO43B, PRO45B, PRO94B, PRO95B, SER113B, SER120B, SER126B, SER128A, SER130B, SER135A, SER136A, SER138A, SER158B, SER161B, SER167B, SER169A, SER173B, SER175B, SER176B, SER180A, SER181A, SER185A, SER187A, SER188A, SER207B, SER30B, SER41B, SER42B, SER55B, SER59A, SER99A, THR100A, THR128B, THR143A, THR163B, THR168A, THR171B, THR173A, THR177B, THR179B, THR191A, THR40A, THR50B, THR84B, THR91B, THR96B, TRP106A, TRP111A, TRP34B, TRP36A, TRP46B, TRP47A, TRP90B, TYR101A, TYR102A, TYR107A, TYR172B, TYR184A, TYR31B, TYR48B, TYR60A, TYR85B, TYR86B, TYR95A, VAL110A, VAL114B, VAL129A, VAL131B, VAL132B, VAL150A, VAL162B, VAL171A, VAL177A, VAL189A, VAL190A, VAL192A, VAL219A, VAL29B, VAL37A, VAL57B, VAL93A
• B-Q: ALA170Q, ASN166Q, ASN171Q, ASN93B, CYS167Q, GLN1B, GLN89B, GLU168Q, PRO169Q, PRO172Q, PRO94B, PRO95B, SER30B, SER92B, THR91B, TRP90B, TYR165Q, TYR184Q
• A-Q: ALA170Q, ALA50A, ASN166Q, ASN171Q, ASN176Q, ASN33A, ASN55A, ASN61A, ASP105A, ASP57A, GLN62A, GLU168Q, GLU174Q, GLY103A, GLY49A, GLY54A, GLY56A, HIS35A, ILE51A, LEU70A, LYS175Q, LYS65A, MET34A, PHE108A, PRO169Q, PRO172Q, PRO53A, SER173Q, SER177Q, SER179Q, SER31A, SER59A, SER99A, THR100A, THR180Q, THR30A, THR58A, TRP106A, TRP47A, TYR101A, TYR102A, TYR107A, TYR32A, TYR52A, TYR60A