3IU3

crystal structure of the fab fragment of therapeutic antibody basiliximab in complex with il-2ra (cd25) ectodomain

• Total interactions analyzed: 36
• Total true interactions: 17
• Strongest Interaction:
  • Chains: H-I
  • Int. Res.: 75
  • Norm. En. per Res.: -3.9488
• Hub Node: B(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
A-B	-41.9034	-35.5022	-481.1	-558.5055	185	24	12	18754	1	23	22
A-D	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	0	0
A-K	-9.4163	-32.1855	-152.242	-193.8438	73	14	1	5922	1	14	13
B-C	0.0	0.0	-0.0005	-0.0005	2	0	0	1	0	0	0
B-D	0.0	0.0	-87.1458	-87.1458	61	2	0	3753	0	5	3
B-L	0.0	0.0	-0.0069	-0.0069	5	0	0	7	0	0	0
B-K	-26.6373	-12.2977	-67.9521	-106.8871	40	3	0	2859	1	8	4
C-D	-48.3654	-26.4068	-488.278	-563.0502	192	7	10	18709	1	23	22
C-J	-26.8726	-39.8961	-187.404	-254.1727	75	5	2	6812	3	15	13
D-H	0.0	0.0	-26.7661	-26.7661	27	0	0	1241	0	0	1
D-L	0.0	0.0	-48.5032	-48.5032	43	1	4	2931	0	2	5
D-J	-12.0765	-5.1818	-71.2392	-88.4976	39	2	0	2870	1	11	5
H-L	-44.8417	-26.0069	-469.367	-540.2156	189	10	11	18278	2	21	23
H-I	-25.7811	-88.781	-181.595	-296.1572	75	9	1	6680	7	19	13
H-J	0.0	0.0	-0.0021	-0.0021	2	0	0	1	0	1	0
L-I	-24.4574	-29.5337	-82.6064	-136.5974	43	4	0	3289	2	10	6
L-J	0.0	0.0	-0.6659	-0.6659	12	0	0	155	0	5	6

Interface residues

• A-B: ALA127A, ALA127B, ALA138A, ALA139A, ALA170A, ALA48A, ALA54B, ARG208B, ARG38A, ARG45B, ARG90B, ARG96A, ASN134B, ASN135B, ASN207B, ASN59A, ASP103A, ASP119B, ASP146A, ASP164B, ASP167B, ASP49B, ASP97A, CYS131B, CYS142A, CYS87B, CYS94A, GLN107A, GLN121B, GLN157B, GLN163B, GLN173A, GLN1B, GLN33B, GLN36B, GLN37A, GLN37B, GLN41A, GLN4A, GLN60A, GLN89B, GLU120B, GLU158B, GLU162B, GLU44A, GLU63A, GLY106A, GLY108A, GLY125B, GLY135A, GLY141A, GLY154B, GLY164A, GLY40A, GLY40B, GLY42A, GLY47A, GLY96B, GLY97B, GLY98B, GLY99A, HIS166A, HIS33A, HIS88B, ILE114B, ILE2B, ILE35A, ILE46A, ILE47B, LEU122B, LEU126A, LEU132B, LEU133B, LEU140A, LEU143A, LEU172A, LEU172B, LEU176B, LEU177A, LEU178B, LEU180A, LEU2A, LEU43A, LEU53B, LYS100B, LYS123B, LYS131A, LYS145A, LYS166B, LYS204B, LYS211A, LYS36A, LYS38B, LYS44B, LYS52B, LYS61A, PHE102A, PHE104A, PHE113B, PHE115B, PHE124A, PHE136B, PHE168A, PHE206B, PHE95B, PRO110B, PRO116B, PRO117B, PRO125A, PRO128A, PRO169A, PRO39B, PRO43B, SER111B, SER118B, SER122A, SER124B, SER128B, SER129A, SER130A, SER132A, SER134A, SER156B, SER159B, SER165B, SER171B, SER173B, SER174A, SER174B, SER175A, SER179A, SER181A, SER182A, SER205B, SER42B, SER55B, SER57A, SER92B, SER95A, THR126B, THR133A, THR137A, THR161B, THR167A, THR169B, THR175B, THR177B, THR185A, THR41B, THR84B, THR94B, TRP105A, TRP31A, TRP34A, TRP34B, TRP45A, TRP46B, TYR100A, TYR101A, TYR170B, TYR189B, TYR31B, TYR35B, TYR48B, TYR58A, TYR85B, TYR86B, TYR93A, TYR93B, TYR98A, VAL112B, VAL123A, VAL129B, VAL130B, VAL144A, VAL160B, VAL165A, VAL171A, VAL183A, VAL184A, VAL186A, VAL209A, VAL213A, VAL3B, VAL91A
• A-D: GLN41A, THR68D
• A-K: ALA48A, ARG29A, ARG36K, ARG96A, ASN27K, ASN53A, ASN59A, ASP103A, ASP4K, ASP55A, ASP56K, ASP5K, ASP6K, ASP97A, CYS28K, CYS30K, CYS3K, CYS46K, GLN60A, GLU1K, GLU22K, GLU29K, GLU63A, GLY23K, GLY24A, GLY40K, GLY47A, GLY48K, GLY52A, GLY99A, HIS120K, HIS33A, ILE118K, ILE37K, ILE49A, LEU26K, LEU2K, LEU42K, LEU45K, LYS153K, LYS21K, LYS38K, MET25K, MET32A, MET44K, PHE102A, PHE104A, PHE121K, PHE27A, PRO7K, SER26A, SER39K, SER41K, SER57A, THR154K, THR24K, THR28A, THR47K, THR56A, TRP156K, TRP31A, TRP45A, TYR100A, TYR101A, TYR119K, TYR25A, TYR30A, TYR43K, TYR50A, TYR58A, TYR98A, VAL122K, VAL123K
• B-C: LYS61C, THR68B
• B-D: ALA25B, ALA25D, ALA9B, ALA9D, ARG29B, ARG29D, CYS23B, CYS23D, CYS87D, GLN196B, GLN1B, GLN1D, GLN6B, GLN6D, GLU140B, GLU140D, GLY96B, GLY97B, GLY97D, ILE10B, ILE10D, ILE2D, LYS104B, LYS18B, LYS18D, MET11B, MET11D, MET21B, MET21D, PRO138B, PRO8B, PRO8D, SER24B, SER24D, SER26B, SER26D, SER27B, SER27D, SER4B, SER4D, SER64D, SER69B, SER69D, SER71B, SER71D, SER7B, SER7D, THR20B, THR20D, THR22B, THR22D, THR5B, THR5D, THR68B, THR68D, THR99D, TRP34D, TYR70B, TYR70D, VAL3B, VAL3D
• B-L: LYS142L, PRO201B, PRO201L, SER200B, THR194B
• B-K: ARG29B, ARG90B, ASN49K, ASN57K, ASP49B, ASP56K, CYS46K, GLN1B, GLN33B, GLN58K, GLN89B, GLU22K, GLY23K, GLY40K, GLY48K, HIS52K, HIS88B, ILE2B, LEU42K, LEU45K, LYS38K, LYS52B, MET25K, MET44K, SER30B, SER39K, SER41K, SER50K, SER51B, SER53K, SER54K, SER91B, SER92B, THR47K, THR50B, TRP55K, TYR31B, TYR43K, TYR48B, TYR93B
• C-D: ALA127C, ALA127D, ALA138C, ALA139C, ALA170C, ALA48C, ALA54D, ARG139D, ARG208D, ARG212C, ARG45D, ARG90D, ARG96C, ASN134D, ASN135D, ASN207D, ASN59C, ASP103C, ASP119D, ASP146C, ASP164D, ASP167D, ASP49D, ASP97C, CYS131D, CYS142C, CYS87D, CYS94C, GLN107C, GLN121D, GLN157D, GLN163D, GLN173C, GLN1D, GLN33D, GLN36D, GLN37C, GLN37D, GLN41C, GLN4C, GLN60C, GLN6D, GLN89D, GLU120D, GLU158D, GLU162D, GLU44C, GLU63C, GLY106C, GLY108C, GLY125D, GLY135C, GLY141C, GLY154D, GLY164C, GLY176C, GLY209D, GLY40C, GLY40D, GLY42C, GLY47C, GLY96D, GLY97D, GLY98D, GLY99C, HIS166C, HIS33C, HIS88D, ILE114D, ILE2D, ILE35C, ILE46C, ILE47D, LEU122D, LEU126C, LEU132D, LEU133D, LEU140C, LEU143C, LEU172C, LEU172D, LEU176D, LEU177C, LEU178D, LEU180C, LEU2C, LEU43C, LEU53D, LYS100D, LYS123D, LYS131C, LYS145C, LYS166D, LYS204D, LYS211C, LYS36C, LYS38D, LYS44D, LYS52D, LYS61C, PHE102C, PHE104C, PHE113D, PHE115D, PHE124C, PHE136D, PHE168C, PHE206D, PHE95D, PRO110D, PRO116D, PRO117D, PRO125C, PRO128C, PRO169C, PRO39D, PRO43D, SER111D, SER118D, SER122C, SER124D, SER128D, SER129C, SER130C, SER132C, SER134C, SER156D, SER159D, SER163C, SER165D, SER171D, SER173D, SER174C, SER174D, SER175C, SER179C, SER181C, SER182C, SER188C, SER205D, SER42D, SER55D, SER57C, SER91D, SER92D, SER95C, THR126D, THR133C, THR137C, THR161D, THR167C, THR169D, THR175D, THR177D, THR185C, THR41D, THR84D, THR94D, TRP105C, TRP31C, TRP34C, TRP34D, TRP45C, TRP46D, TYR100C, TYR101C, TYR170D, TYR178C, TYR189D, TYR31D, TYR35D, TYR48D, TYR58C, TYR85D, TYR86D, TYR93C, TYR93D, TYR98C, VAL112D, VAL123C, VAL129D, VAL130D, VAL144C, VAL160D, VAL165C, VAL171C, VAL183C, VAL184C, VAL186C, VAL213C, VAL3D, VAL91C
• C-J: ALA48C, ARG117J, ARG29C, ARG96C, ASN27J, ASN53C, ASN57J, ASN59C, ASP103C, ASP4J, ASP55C, ASP56J, ASP5J, ASP6J, ASP97C, CYS28J, CYS30J, CYS3J, CYS46J, GLN60C, GLU1J, GLU22J, GLU29J, GLU63C, GLY23J, GLY24C, GLY40J, GLY47C, GLY48J, GLY52C, GLY99C, HIS120J, HIS33C, ILE118J, ILE37J, ILE49C, LEU26J, LEU2J, LEU42J, LEU45J, LYS153J, LYS21J, LYS38J, MET25J, MET32C, MET44J, PHE102C, PHE104C, PHE121J, PHE15J, PHE27C, PRO7J, SER26C, SER39J, SER41J, SER57C, THR154J, THR24J, THR28C, THR47J, THR56C, TRP156J, TRP31C, TRP45C, TYR100C, TYR101C, TYR119J, TYR25C, TYR30C, TYR43J, TYR50C, TYR58C, TYR98C, VAL122J, VAL123J
• D-H: ALA138H, ALA54D, ALA59D, ARG45D, ARG60D, GLN36D, GLU78D, GLU80D, GLY135H, GLY136H, GLY56D, LEU53D, LYS131H, LYS38D, LYS44D, PHE61D, PRO58D, SER129H, SER130H, SER132H, SER134H, SER188H, SER55D, THR133H, THR137H, TRP46D, VAL57D
• D-L: ALA108L, ALA109L, ALA54D, ALA59D, ARG105L, ARG60D, ASN135L, GLN196L, GLU78D, GLY16D, GLY197L, GLY56D, GLY63D, HIS195L, ILE74D, LEU133L, LEU198L, LEU53D, LYS18D, LYS204L, MET77D, PHE113L, PHE61D, PRO110L, PRO15D, PRO201L, PRO58D, SER111L, SER199L, SER200L, SER55D, SER62D, SER75D, SER76D, THR106L, THR203L, THR73D, TYR137L, VAL107L, VAL112L, VAL193L, VAL202L, VAL57D
• D-J: ARG29D, ARG90D, ASN49J, ASN57J, ASP49D, ASP56J, CYS46J, GLN1D, GLN33D, GLN58J, GLN89D, GLU22J, GLY40J, GLY48J, HIS52J, HIS88D, ILE2D, LEU42J, LEU45J, LYS52D, MET25J, MET44J, SER30D, SER39J, SER41J, SER50J, SER51D, SER51J, SER53J, SER54J, SER91D, SER92D, THR47J, THR50D, TRP55J, TYR31D, TYR43J, TYR48D, TYR93D
• H-L: ALA127H, ALA127L, ALA138H, ALA139H, ALA170H, ALA48H, ALA54L, ARG139L, ARG212H, ARG45L, ARG90L, ARG96H, ASN134L, ASN135L, ASN155L, ASN207L, ASN59H, ASP103H, ASP119L, ASP146H, ASP164L, ASP167L, ASP49L, ASP97H, CYS131L, CYS142H, CYS87L, CYS94H, GLN107H, GLN121L, GLN157L, GLN163L, GLN173H, GLN1L, GLN33L, GLN36L, GLN37H, GLN37L, GLN41H, GLN4H, GLN60H, GLN6L, GLN89L, GLU120L, GLU158L, GLU162L, GLU214H, GLU44H, GLY106H, GLY108H, GLY125L, GLY135H, GLY141H, GLY154L, GLY164H, GLY40H, GLY40L, GLY42H, GLY47H, GLY96L, GLY97L, GLY98L, GLY99H, HIS166H, HIS33H, HIS88L, ILE114L, ILE35H, ILE46H, ILE47L, LEU122L, LEU126H, LEU132L, LEU133L, LEU140H, LEU143H, LEU172H, LEU172L, LEU176L, LEU177H, LEU178L, LEU180H, LEU43H, LEU53L, LYS100L, LYS123L, LYS131H, LYS145H, LYS166L, LYS204L, LYS211H, LYS36H, LYS38L, LYS44L, LYS52L, LYS61H, MET32L, PHE102H, PHE104H, PHE113L, PHE115L, PHE124H, PHE136L, PHE168H, PHE206L, PHE95L, PRO110L, PRO116L, PRO117L, PRO125H, PRO128H, PRO169H, PRO39L, PRO43L, SER111L, SER118L, SER122H, SER124L, SER128L, SER129H, SER130H, SER132H, SER134H, SER156L, SER159L, SER163H, SER165L, SER171L, SER173L, SER174H, SER174L, SER175H, SER179H, SER181H, SER182H, SER188H, SER205L, SER42L, SER55L, SER57H, SER91L, SER92L, SER95H, THR126L, THR133H, THR137H, THR161L, THR162H, THR167H, THR169L, THR175L, THR177L, THR185H, THR41L, THR84L, THR94L, TRP105H, TRP31H, TRP34H, TRP34L, TRP45H, TRP46L, TYR100H, TYR101H, TYR170L, TYR189L, TYR31L, TYR35L, TYR48L, TYR58H, TYR85L, TYR86L, TYR93H, TYR93L, TYR98H, VAL112L, VAL123H, VAL129L, VAL130L, VAL144H, VAL160L, VAL165H, VAL171H, VAL183H, VAL184H, VAL186H, VAL213H, VAL3L, VAL91H
• H-I: ALA48H, ARG29H, ARG35I, ARG36I, ARG96H, ASN27I, ASN53H, ASN57I, ASN59H, ASP103H, ASP4I, ASP55H, ASP56I, ASP5I, ASP6I, ASP97H, CYS28I, CYS30I, CYS3I, CYS46I, GLN60H, GLU1I, GLU22I, GLU29I, GLU63H, GLY23I, GLY24H, GLY40I, GLY47H, GLY48I, GLY52H, GLY99H, HIS120I, HIS33H, ILE118I, ILE37I, ILE49H, LEU26I, LEU2I, LEU42I, LEU45I, LYS153I, LYS21I, LYS38I, MET25I, MET32H, MET44I, PHE102H, PHE121I, PHE27H, PRO7I, SER26H, SER39I, SER41I, SER54H, SER57H, THR154I, THR24I, THR28H, THR47I, THR56H, TRP156I, TRP31H, TRP45H, TYR100H, TYR101H, TYR119I, TYR25H, TYR30H, TYR43I, TYR50H, TYR58H, TYR98H, VAL122I, VAL123I
• H-J: GLU1J, LYS131H
• L-I: ARG29L, ARG36I, ARG90L, ASN49I, ASN57I, ASP49L, ASP56I, CYS46I, GLN1L, GLN33L, GLN58I, GLN89L, GLU1I, GLU22I, GLY40I, GLY48I, HIS52I, HIS88L, ILE2L, LEU42I, LEU45I, LYS38I, LYS52L, MET25I, MET44I, SER30L, SER39I, SER41I, SER50I, SER51L, SER53I, SER54I, SER55L, SER91L, SER92L, THR47I, THR50L, THR94L, TRP55I, TYR31L, TYR43I, TYR48L, TYR93L
• L-J: ASN149L, ASN207L, GLU1J, GLU22J, GLY124J, HIS103J, LYS187L, LYS21J, SER50J, SER51J, VAL123J, VAL188L