3NIG

the closed headpiece of integrin iib 3 and its complex with an iib 3 - specific antagonist that does not induce opening

• Total interactions analyzed: 28
• Total true interactions: 12
• Strongest Interaction:
  • Chains: A-H
  • Int. Res.: 61
  • Norm. En. per Res.: -3.4893
• 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	-58.9204	9.6558	-421.978	-471.2425	179	12	7	17501	5	37	41
A-D	-3.9755	-4.6876	-43.0996	-51.7627	36	0	0	1757	0	8	4
A-H	-40.8191	-0.8648	-171.162	-212.8459	61	3	3	5816	4	10	11
A-L	-37.1831	0.0	-98.6443	-135.8274	39	6	3	3724	0	2	1
B-D	0.0	-7.7702	-7.4441	-15.2143	18	0	0	428	1	10	4
B-E	0.0	0.0	-0.7865	-0.7865	5	0	0	67	0	2	0
C-D	-40.2452	-7.0559	-407.1	-454.4011	182	12	6	17403	3	38	40
C-E	-33.0072	-0.8396	-172.736	-206.5827	67	4	3	6028	5	12	9
C-F	-37.3757	0.0	-90.5764	-127.9521	40	7	3	3669	0	2	1
D-H	0.0	-6.7106	-6.6926	-13.4032	23	0	0	470	0	7	7
E-F	-9.8091	0.7587	231.196	222.1457	190	17	15	20214	0	14	12
H-L	-33.9276	1.8082	227.18	195.0606	195	11	15	19728	0	14	12

Interface residues

• A-B: ALA122A, ALA172B, ALA185A, ALA218B, ALA252B, ALA257B, ALA263B, ALA286A, ALA310A, ALA323A, ALA359A, ALA416A, ALA95A, ARG153A, ARG165A, ARG214B, ARG216B, ARG261B, ARG320A, ARG355A, ARG360B, ARG41A, ARG90A, ASN114A, ASN215B, ASN269B, ASN313B, ASN316B, ASN320B, ASP163A, ASP179B, ASP217B, ASP232A, ASP259B, ASP270B, ASP288B, ASP319A, CYS167A, GLN18A, GLN267B, GLN284A, GLN319B, GLN85A, GLU120A, GLU121A, GLU123A, GLU168A, GLU229A, GLU283A, GLU297B, GLU323B, GLU324A, GLU356B, GLU358B, GLY170A, GLY187A, GLY188A, GLY193A, GLY233A, GLY260B, GLY264B, GLY265A, GLY293B, GLY414A, GLY441A, GLY92A, HIS112A, HIS255B, HIS291A, ILE167B, ILE256B, ILE265B, ILE325B, LEU116A, LEU173B, LEU192A, LEU258B, LEU262B, LEU264A, LEU292B, LEU294B, LEU312A, LEU317B, LEU322A, LEU324B, LEU352A, LEU357B, LEU383B, LYS124A, LYS253B, LYS298B, LYS321A, LYS354B, LYS384B, MET165B, MET180B, MET285A, MET295B, MET314A, MET387B, PHE160A, PHE171A, PHE191A, PHE21A, PHE223B, PHE231A, PHE289A, PHE419A, PHE87A, PRO109A, PRO126A, PRO163B, PRO169B, PRO170B, PRO186A, PRO219B, PRO228A, PRO258A, PRO268B, PRO290B, PRO311A, PRO326B, PRO379A, PRO40A, SER152A, SER162B, SER168B, SER172A, SER173A, SER22A, SER238A, SER261A, SER287A, SER291B, SER292A, SER300B, SER316A, SER322B, SER358A, SER385B, SER420A, SER96A, THR119A, THR125A, THR254B, THR259A, THR263A, THR285B, THR286B, THR296B, TRP110A, TRP113A, TRP235A, TRP260A, TRP262A, TYR164B, TYR166A, TYR166B, TYR178B, TYR190A, TYR230A, TYR234A, TYR237A, TYR288A, TYR289B, TYR313A, TYR318B, TYR321B, TYR353A, TYR380A, TYR440A, VAL115A, VAL127A, VAL156A, VAL161B, VAL266B, VAL314B, VAL359B, VAL419B
• A-D: ALA139D, ARG143D, ASN133D, ASN158A, ASN227A, ASN339D, ASP126D, ASP159A, ASP336D, GLN141D, GLN342D, GLU157A, GLU229A, ILE154A, LEU138D, LEU341D, LEU343D, LYS137D, LYS144D, PHE160A, PHE231A, PRO228A, SER130D, SER161A, SER225A, SER226A, SER334D, SER337D, SER338D, THR136D, THR140D, TRP162A, TRP262A, TYR155A, VAL156A, VAL340D
• A-H: ALA105H, ARG147A, ARG153A, ARG208A, ARG50H, ARG77A, ARG98H, ASN149A, ASN158A, ASN28H, ASN55H, ASP102H, ASP107H, ASP202A, ASP31H, ASP52H, GLN219A, GLN82A, GLU117A, GLU157A, GLY148A, GLY26H, GLY80A, HIS215A, HIS35H, ILE154A, ILE211A, LEU100H, LEU151A, LEU212A, LEU213A, LEU84A, LYS118A, LYS164A, LYS30H, LYS59H, PHE27H, PRO145A, PRO99H, SER205A, SER206A, SER217A, SER218A, SER81A, THR150A, THR32H, THR83A, TRP113A, TRP214A, TYR101H, TYR103H, TYR104H, TYR108H, TYR155A, TYR207A, TYR33H, TYR57H, VAL115A, VAL216A, VAL2H, VAL79A
• A-L: ALA92L, ARG208A, ARG77A, ASN32L, ASN53L, ASN78A, ASP56L, GLN82A, GLN90L, GLN93L, GLU117A, GLU75A, GLY210A, GLY28L, GLY51L, GLY80A, ILE211A, ILE29L, ILE33L, LEU212A, LEU54L, LEU94L, PRO209A, PRO95L, SER205A, SER206A, SER30L, SER31L, SER81A, THR52L, THR76A, TRP214A, TYR207A, TYR49L, TYR50L, TYR91L, TYR96L, VAL55L, VAL79A
• B-D: ASN313B, ASN316B, ASP126D, GLN132D, GLU312B, LEU128D, LYS125D, LYS181D, LYS208D, LYS350B, MET335B, SER211D, THR182D, THR183D, TRP129D, VAL212D, VAL314B, VAL332B
• B-E: ASN376B, GLN65E, GLU378B, GLY66E, PRO62E
• C-D: ALA122C, ALA172D, ALA185C, ALA218D, ALA252D, ALA257D, ALA263D, ALA286C, ALA310C, ALA318C, ALA323C, ALA359C, ALA416C, ALA95C, ARG153C, ARG165C, ARG214D, ARG216D, ARG261D, ARG320C, ARG355C, ARG360D, ARG41C, ARG90C, ASN114C, ASN215D, ASN269D, ASN313D, ASN316D, ASN320D, ASP163C, ASP179D, ASP217D, ASP232C, ASP259D, ASP288D, ASP319C, CYS167C, GLN18C, GLN267D, GLN284C, GLN301D, GLN319D, GLN85C, GLU120C, GLU121C, GLU123C, GLU168C, GLU229C, GLU283C, GLU297D, GLU323D, GLU324C, GLU356D, GLU358D, GLY170C, GLY187C, GLY188C, GLY193C, GLY233C, GLY260D, GLY264D, GLY265C, GLY271D, GLY293D, GLY382D, GLY414C, GLY441C, GLY92C, HIS112C, HIS255D, HIS291C, ILE167D, ILE256D, ILE265D, ILE325D, LEU116C, LEU173D, LEU192C, LEU258D, LEU262D, LEU264C, LEU292D, LEU294D, LEU312C, LEU317D, LEU322C, LEU324D, LEU352C, LEU357D, LEU383D, LYS124C, LYS253D, LYS298D, LYS321C, LYS354D, LYS384D, MET165D, MET180D, MET227D, MET285C, MET295D, MET314C, MET387D, PHE160C, PHE171C, PHE191C, PHE21C, PHE223D, PHE231C, PHE289C, PHE419C, PHE87C, PRO109C, PRO126C, PRO163D, PRO169D, PRO170D, PRO186C, PRO219D, PRO228C, PRO258C, PRO268D, PRO290D, PRO311C, PRO326D, PRO379C, PRO40C, SER152C, SER162D, SER168D, SER172C, SER173C, SER22C, SER238C, SER261C, SER287C, SER291D, SER292C, SER300D, SER322D, SER358C, SER385D, SER420C, SER96C, THR119C, THR125C, THR254D, THR259C, THR263C, THR285D, THR286D, THR296D, TRP110C, TRP113C, TRP260C, TRP262C, TYR164D, TYR166C, TYR166D, TYR178D, TYR190C, TYR230C, TYR234C, TYR237C, TYR288C, TYR289D, TYR313C, TYR318D, TYR321D, TYR353C, TYR380C, TYR440C, VAL115C, VAL127C, VAL156C, VAL161D, VAL266D, VAL314D, VAL325C, VAL359D, VAL419D
• C-E: ALA105E, ARG147C, ARG153C, ARG208C, ARG50E, ARG77C, ARG98E, ASN149C, ASN158C, ASN28E, ASN55E, ASN78C, ASP102E, ASP202C, ASP31E, ASP52E, CYS146C, GLN219C, GLN82C, GLU117C, GLU120C, GLU157C, GLY148C, GLY26E, GLY80C, HIS215C, HIS35E, ILE154C, ILE211C, LEU100E, LEU116C, LEU151C, LEU212C, LEU213C, LEU84C, LYS118C, LYS164C, LYS30E, LYS59E, PHE223C, PHE27E, PRO145C, PRO99E, SER144C, SER205C, SER206C, SER217C, SER218C, SER81C, THR150C, THR32E, THR83C, TRP113C, TRP162C, TRP214C, TYR101E, TYR103E, TYR104E, TYR108E, TYR155C, TYR207C, TYR33E, TYR57E, VAL115C, VAL216C, VAL2E, VAL79C
• C-F: ALA92F, ARG208C, ARG77C, ASN32F, ASN53F, ASN78C, ASP56F, GLN82C, GLN90F, GLN93F, GLU117C, GLY210C, GLY28F, GLY51F, GLY80C, ILE211C, ILE29F, ILE2F, ILE33F, LEU212C, LEU54F, LEU94F, LYS118C, PRO209C, PRO95F, SER205C, SER206C, SER30F, SER31F, SER81C, THR52F, THR76C, TRP214C, TYR207C, TYR49F, TYR50F, TYR91F, TYR96F, VAL55F, VAL79C
• D-H: ALA54H, ARG143D, ASN55H, ASP393D, ASP71D, ASP73H, GLN82H, GLU108D, GLY392D, GLY56H, ILE391D, LYS144D, LYS19H, LYS390D, LYS72D, SER17H, SER75H, SER76H, THR140D, THR69H, THR71H, THR74H, TYR57H
• E-F: ALA105E, ALA130F, ALA131E, ALA174E, ALA92F, ARG219E, ARG40E, ARG50E, ARG98E, ASN137F, ASN138F, ASN161F, ASN210F, ASN212F, ASN32F, ASN53F, ASP102E, ASP107E, ASP165F, ASP167F, ASP170F, ASP1F, ASP213E, ASP56F, ASP61E, ASP85F, CYS134E, CYS134F, CYS146E, CYS214F, CYS88F, CYS96E, GLN111E, GLN124F, GLN177E, GLN37F, GLN38F, GLN39E, GLN43E, GLN6E, GLN6F, GLN90F, GLN93F, GLU123F, GLU213F, GLU217E, GLU42E, GLU46E, GLY100F, GLY101F, GLY110E, GLY112E, GLY128F, GLY129F, GLY145E, GLY158F, GLY168E, GLY34F, GLY41F, GLY44E, GLY46F, GLY49E, GLY51F, GLY57F, GLY99F, HIS170E, HIS35E, ILE117F, ILE33F, ILE48E, ILE48F, LEU100E, LEU125F, LEU130E, LEU136F, LEU144E, LEU147E, LEU160F, LEU176E, LEU179F, LEU180E, LEU181F, LEU183E, LEU36F, LEU45E, LEU47F, LEU54F, LEU94F, LYS149E, LYS169F, LYS207F, LYS214E, LYS215E, LYS38E, LYS42F, LYS59E, LYS63E, MET106E, MET175F, MET45F, PHE118F, PHE135F, PHE139F, PHE172E, PHE209F, PHE44F, PHE64E, PHE98F, PRO119F, PRO120F, PRO129E, PRO132E, PRO173E, PRO41E, PRO62E, PRO95F, PRO99E, SER116F, SER121F, SER122F, SER126E, SER127F, SER131F, SER141E, SER162F, SER166E, SER167E, SER174F, SER176F, SER177F, SER178E, SER184E, SER185E, SER186E, SER208F, SER31F, SER43F, THR114F, THR126F, THR143E, THR164F, THR171E, THR172F, THR178F, THR180F, THR182E, THR188E, THR58E, THR97F, TRP109E, TRP160E, TRP163F, TRP194E, TRP35F, TRP36E, TRP47E, TYR101E, TYR103E, TYR104E, TYR108E, TYR128E, TYR173F, TYR181E, TYR186F, TYR33E, TYR49F, TYR50F, TYR60E, TYR86F, TYR87F, TYR91F, TYR95E, TYR96F, VAL115F, VAL127E, VAL132F, VAL133E, VAL133F, VAL142E, VAL148E, VAL159F, VAL169E, VAL175E, VAL187E, VAL37E, VAL55F, VAL58F, VAL89F, VAL93E, VAL97E
• H-L: ALA105H, ALA130L, ALA131H, ALA174H, ALA92L, ARG211L, ARG219H, ARG40H, ARG50H, ARG98H, ASN137L, ASN138L, ASN161L, ASN210L, ASN212L, ASN32L, ASN53L, ASP102H, ASP107H, ASP165L, ASP167L, ASP170L, ASP1L, ASP56L, ASP61H, ASP85L, CYS134H, CYS134L, CYS146H, CYS214L, CYS88L, CYS96H, GLN111H, GLN124L, GLN166L, GLN177H, GLN37L, GLN38L, GLN39H, GLN43H, GLN6H, GLN6L, GLN90L, GLN93L, GLU123L, GLU213L, GLU217H, GLU42H, GLU46H, GLY100L, GLY101L, GLY110H, GLY112H, GLY128L, GLY129L, GLY139H, GLY145H, GLY158L, GLY168H, GLY34L, GLY44H, GLY46L, GLY49H, GLY51L, GLY57L, GLY99L, HIS170H, HIS35H, ILE117L, ILE216H, ILE33L, ILE48H, ILE48L, LEU100H, LEU125L, LEU130H, LEU136L, LEU144H, LEU147H, LEU160L, LEU176H, LEU179L, LEU180H, LEU181L, LEU183H, LEU36L, LEU3L, LEU45H, LEU47L, LEU4H, LEU54L, LEU94L, LYS149H, LYS169L, LYS207L, LYS214H, LYS215H, LYS38H, LYS42L, LYS59H, LYS63H, MET106H, MET175L, MET45L, PHE118L, PHE135L, PHE139L, PHE172H, PHE209L, PHE44L, PHE64H, PHE98L, PRO119L, PRO120L, PRO129H, PRO132H, PRO173H, PRO41H, PRO62H, PRO95L, PRO99H, SER116L, SER121L, SER122L, SER126H, SER127L, SER131L, SER141H, SER162L, SER167H, SER168L, SER174L, SER176L, SER177L, SER178H, SER184H, SER185H, SER186H, SER208L, SER31L, SER43L, THR114L, THR126L, THR138H, THR143H, THR164L, THR171H, THR172L, THR178L, THR180L, THR182H, THR188H, THR58H, THR97L, TRP109H, TRP160H, TRP163L, TRP35L, TRP36H, TRP47H, TYR101H, TYR103H, TYR104H, TYR108H, TYR128H, TYR173L, TYR181H, TYR186L, TYR192L, TYR33H, TYR49L, TYR50L, TYR60H, TYR86L, TYR87L, TYR91L, TYR95H, TYR96L, VAL115L, VAL127H, VAL132L, VAL133H, VAL133L, VAL142H, VAL148H, VAL159L, VAL169H, VAL175H, VAL187H, VAL37H, VAL55L, VAL58L, VAL89L, VAL93H, VAL97H