3HI6

crystal structure of intermediate affinity i domain of integrin lfa-1 with the fab fragment of its antibody al-57

• Total interactions analyzed: 15
• Total true interactions: 11
• Strongest Interaction:
  • Chains: B-X
  • Int. Res.: 63
  • Norm. En. per Res.: -3.3208
• Hub Node: A(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	0.0	0.0	-0.0123	-0.0123	2	0	0	3	0	2	0
A-H	-15.0279	-9.3906	-187.499	-211.9175	66	4	0	6005	0	9	9
A-L	0.0	0.0	-81.2309	-81.2309	47	2	4	3145	0	0	0
A-X	0.0	0.0	-0.0017	-0.0017	2	0	0	1	0	2	0
B-X	-17.1419	-10.4912	-181.578	-209.2112	63	3	0	5723	0	9	9
B-Y	-8.4163	0.0	-98.1988	-106.6151	50	2	5	3625	0	0	0
H-L	-61.5583	-22.7976	-407.437	-491.7929	161	8	12	15161	2	15	10
H-X	-2.6416	0.8917	-172.228	-173.9779	103	15	2	7821	0	8	8
H-Y	0.0	0.0	-0.0165	-0.0165	2	0	0	15	0	0	1
L-X	0.0	0.0	-0.0597	-0.0597	5	0	0	24	0	1	1
X-Y	-59.9694	-18.0688	-394.903	-472.9412	160	11	13	15015	1	15	10

Interface residues

• A-B: GLU272A, LYS268B
• A-H: ALA106H, ALA242A, ARG31H, ARG72H, ASN105H, ASN207A, ASN57H, ASN74H, ASP101H, ASP108H, ASP137A, ASP239A, ASP244A, GLN143A, GLN271A, GLU146A, GLU241A, GLU269A, GLU272A, GLY138A, GLY240A, GLY262A, GLY55H, HIS264A, ILE261A, ILE51H, LEU142A, LEU203A, LEU204A, LEU205A, LEU274A, LYS263A, LYS268A, MET140A, MET202A, PHE102H, PHE107H, PHE209A, PHE265A, PHE29H, PRO144A, PRO53H, SER104H, SER139A, SER141A, SER174A, SER245A, SER270A, SER30H, SER54H, SER99H, THR175A, THR206A, THR208A, THR238A, THR243A, THR267A, THR273A, THR28H, TRP103H, TRP52H, TYR100H, TYR32H, TYR50H, TYR59H, VAL33H
• A-L: ALA50L, ALA51L, ASN34L, ASP145A, GLN143A, GLN148A, GLN27L, GLN55L, GLN89L, GLN90L, GLU146A, GLY138A, GLY30L, GLY66L, HIS201A, ILE29L, ILE2L, ILE48L, LEU142A, LEU203A, LEU204A, LEU205A, LEU33L, LEU54L, LYS200A, MET140A, MET202A, PHE147A, PHE71L, PRO144A, SER139A, SER141A, SER174A, SER28L, SER31L, SER52L, SER53L, SER56L, SER67L, SER91L, SER93L, THR175A, THR94L, TYR32L, TYR36L, TYR49L, TYR92L
• A-X: LYS76X, THR243A
• B-X: ALA106X, ALA242B, ARG31X, ARG72X, ASN105X, ASN207B, ASN57X, ASN74X, ASP101X, ASP108X, ASP137B, ASP239B, ASP244B, GLN143B, GLU146B, GLU241B, GLU269B, GLU272B, GLY138B, GLY240B, GLY262B, GLY55X, HIS264B, ILE261B, ILE51X, LEU142B, LEU203B, LEU204B, LEU205B, LYS263B, LYS268B, MET140B, MET202B, PHE102X, PHE107X, PHE209B, PHE265B, PRO144B, PRO53X, SER104X, SER139B, SER141B, SER174B, SER245B, SER270B, SER30X, SER54X, SER99X, THR175B, THR206B, THR208B, THR238B, THR243B, THR267B, THR273B, THR28X, TRP103X, TRP52X, TYR100X, TYR32X, TYR50X, TYR59X, VAL33X
• B-Y: ALA50Y, ALA51Y, ASN34Y, ASP145B, GLN143B, GLN148B, GLN27Y, GLN55Y, GLN89Y, GLN90Y, GLU146B, GLY138B, GLY30Y, GLY66Y, GLY68Y, HIS201B, ILE29Y, ILE2Y, ILE48Y, LEU142B, LEU203B, LEU204B, LEU205B, LEU33Y, LEU54Y, LYS200B, MET140B, MET202B, PHE147B, PHE71Y, PRO144B, SER139B, SER141B, SER174B, SER28Y, SER31Y, SER52Y, SER53Y, SER56Y, SER65Y, SER67Y, SER91Y, SER93Y, THR175B, THR94Y, TRP35Y, TYR32Y, TYR36Y, TYR49Y, TYR92Y
• H-L: ALA106H, ALA129L, ALA132H, ALA143H, ALA144H, ALA175H, ALA43L, ALA46L, ALA50L, ALA97H, ARG141L, ARG38H, ASN105H, ASN136L, ASN137L, ASN34L, ASP101H, ASP108H, ASP121L, ASP151H, ASP166L, ASP169L, CYS133L, CYS147H, CYS88L, CYS96H, GLN112H, GLN123L, GLN159L, GLN165L, GLN178H, GLN37L, GLN38L, GLN39H, GLN55L, GLN89L, GLN90L, GLN99L, GLU122L, GLU160L, GLU164L, GLU46H, GLU6H, GLY100L, GLY111H, GLY113H, GLY146H, GLY169H, GLY41L, GLY42H, GLY44H, GLY98L, HIS171H, ILE109H, ILE116L, ILE48L, LEU124L, LEU131H, LEU134L, LEU135L, LEU145H, LEU148H, LEU174L, LEU177H, LEU178L, LEU180L, LEU182H, LEU185H, LEU33L, LEU45H, LYS102L, LYS125L, LYS150H, LYS168L, LYS216H, LYS39L, LYS42L, LYS43H, LYS45L, PHE107H, PHE115L, PHE117L, PHE129H, PHE138L, PHE173H, PHE97L, PRO118L, PRO119L, PRO130H, PRO133H, PRO174H, PRO44L, PRO95L, SER104H, SER113L, SER120L, SER126L, SER127H, SER130L, SER141H, SER158L, SER161L, SER167L, SER168H, SER173L, SER175L, SER176L, SER179H, SER180H, SER184H, SER186H, SER187H, SER53L, SER56L, SER91L, SER93L, SER96L, SER98H, SER99H, THR128L, THR142H, THR163L, THR167H, THR171L, THR172H, THR177L, THR179L, THR190H, THR85L, THR94L, TRP110H, TRP35H, TRP35L, TRP47H, TYR100H, TYR172L, TYR183H, TYR32L, TYR36L, TYR49L, TYR50H, TYR59H, TYR87L, TYR92L, TYR95H, VAL114L, VAL128H, VAL131L, VAL132L, VAL149H, VAL162L, VAL170H, VAL176H, VAL188H, VAL189H, VAL191H, VAL218H, VAL33H, VAL37H, VAL48H, VAL93H
• H-X: ALA165H, ALA165X, ALA23H, ALA23X, ALA24H, ALA24X, ARG31H, ARG31X, ASN162H, ASN162X, ASN204H, ASN74H, ASN74X, ASN77H, ASN77X, ASP73H, ASP73X, CYS22H, CYS22X, GLN3H, GLN3X, GLU140X, GLU1H, GLU1X, GLU6H, GLY164H, GLY164X, GLY169H, GLY169X, GLY197H, GLY197X, GLY26H, GLY26X, LEU166H, LEU166X, LEU196H, LEU196X, LEU4H, LEU4X, LEU5H, LEU5X, LYS199H, LYS199X, LYS76H, LYS76X, PHE27H, PHE27X, PHE29H, PHE29X, PRO192H, PRO192X, SER137X, SER139X, SER160H, SER163H, SER163X, SER168H, SER168X, SER193X, SER194H, SER194X, SER195H, SER195X, SER21H, SER21X, SER25H, SER25X, SER30H, SER30X, SER75H, SER75X, SER7H, SER7X, THR138X, THR167H, THR167X, THR190H, THR190X, THR198H, THR198X, THR200H, THR200X, THR202X, THR28H, THR28X, THR78H, THR78X, TRP161H, TRP161X, TYR201H, TYR201X, TYR32H, TYR32X, TYR80H, TYR80X, VAL170H, VAL170X, VAL189H, VAL189X, VAL191H, VAL191X, VAL2H, VAL2X
• H-Y: LYS168Y, LYS213H
• L-X: ARG217X, ASN204X, LYS168L, SER163X, THR202X
• X-Y: ALA106X, ALA129Y, ALA132X, ALA143X, ALA144X, ALA175X, ALA43Y, ALA46Y, ALA50Y, ALA97X, ARG141Y, ARG217X, ARG38X, ASN105X, ASN136Y, ASN137Y, ASN34Y, ASP101X, ASP108X, ASP121Y, ASP151X, ASP166Y, ASP169Y, CYS133Y, CYS147X, CYS88Y, CYS96X, GLN112X, GLN123Y, GLN159Y, GLN165Y, GLN178X, GLN37Y, GLN38Y, GLN39X, GLN55Y, GLN89Y, GLN90Y, GLN99Y, GLU122Y, GLU160Y, GLU164Y, GLU219X, GLU46X, GLU6X, GLY100Y, GLY111X, GLY113X, GLY127Y, GLY146X, GLY169X, GLY41Y, GLY42X, GLY44X, GLY98Y, HIS171X, ILE109X, ILE116Y, ILE48Y, LEU124Y, LEU131X, LEU134Y, LEU135Y, LEU145X, LEU148X, LEU174Y, LEU177X, LEU180Y, LEU185X, LEU33Y, LEU45X, LYS102Y, LYS125Y, LYS150X, LYS168Y, LYS216X, LYS39Y, LYS42Y, LYS43X, LYS45Y, MET115X, PHE107X, PHE115Y, PHE117Y, PHE129X, PHE138Y, PHE173X, PHE97Y, PRO118Y, PRO119Y, PRO130X, PRO133X, PRO174X, PRO44Y, PRO95Y, SER104X, SER113Y, SER120Y, SER126Y, SER127X, SER130Y, SER141X, SER158Y, SER161Y, SER167Y, SER168X, SER173Y, SER175Y, SER176Y, SER179X, SER184X, SER186X, SER187X, SER193X, SER53Y, SER91Y, SER93Y, SER96Y, SER98X, SER99X, THR128Y, THR142X, THR163Y, THR167X, THR171Y, THR172X, THR177Y, THR179Y, THR190X, THR40Y, THR85Y, THR94Y, TRP110X, TRP35X, TRP35Y, TRP47X, TYR100X, TYR172Y, TYR32Y, TYR36Y, TYR49Y, TYR50X, TYR59X, TYR87Y, TYR92Y, TYR95X, VAL114Y, VAL128X, VAL131Y, VAL132Y, VAL149X, VAL162Y, VAL170X, VAL176X, VAL188X, VAL189X, VAL191X, VAL218X, VAL37X, VAL93X