2VDM

re-refinement of integrin alphaiibbeta3 headpiece bound to antagonist tirofiban

• Total interactions analyzed: 6
• Total true interactions: 4
• Strongest Interaction:
  • Chains: A-H
  • Int. Res.: 65
  • Norm. En. per Res.: -3.987
• Hub Node: A(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-B	-68.7569	19.9406	-427.352	-476.1683	170	20	6	17421	2	31	35
A-H	-47.5157	-41.1337	-170.505	-259.1543	65	7	3	5841	4	11	10
A-L	-37.6438	0.0	-100.065	-137.7088	42	6	3	3781	0	2	1
H-L	-33.3085	-16.2372	229.66	180.1143	197	22	15	20333	1	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, ARG41A, ARG90A, ASN114A, ASN215B, ASN227A, ASN269B, ASN313B, ASN316B, ASN320B, ASP163A, ASP179B, ASP217B, ASP232A, ASP259B, ASP288B, ASP319A, CYS167A, GLN18A, GLN267B, GLN284A, GLN319B, GLN85A, GLU120A, GLU121A, GLU123A, GLU168A, GLU229A, GLU283A, GLU297B, GLU323B, GLU324A, GLY170A, GLY187A, GLY188A, GLY193A, GLY233A, GLY260B, GLY264B, GLY265A, GLY271B, GLY293B, GLY414A, GLY441A, GLY92A, HIS112A, HIS255B, HIS291A, ILE167B, ILE256B, ILE265B, ILE325B, LEU116A, LEU173B, LEU192A, LEU258B, LEU262B, LEU264A, LEU292B, LEU294B, LEU312A, LEU317B, LEU322A, LEU324B, LEU352A, LYS124A, LYS181B, LYS253B, LYS298B, LYS321A, MET165B, MET180B, MET227B, MET285A, MET295B, MET314A, 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, 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, VAL127A, VAL156A, VAL161B, VAL266B, VAL314B
• A-H: ALA105H, ARG147A, ARG153A, ARG208A, ARG50H, ARG77A, ARG98H, ASN149A, ASN158A, ASN28H, ASN55H, ASN78A, ASP102H, ASP107H, ASP202A, ASP31H, ASP52H, GLN219A, GLN82A, GLU117A, GLU157A, GLY148A, GLY210A, GLY26H, GLY80A, HIS215A, HIS35H, ILE154A, ILE211A, LEU100H, LEU151A, LEU212A, LEU213A, LEU84A, LYS118A, LYS164A, LYS30H, LYS59H, PHE223A, PHE27H, PRO145A, PRO99H, SER205A, SER206A, SER217A, SER218A, SER81A, THR150A, THR32H, THR83A, TRP113A, TRP162A, TRP214A, TYR101H, TYR103H, TYR104H, TYR108H, TYR155A, TYR207A, TYR33H, TYR57H, VAL115A, VAL216A, VAL2H, VAL79A
• A-L: ALA92L, ARG208A, ARG77A, ASN149A, ASN32L, ASN53L, ASN78A, ASP56L, GLN82A, GLN90L, GLN93L, GLU117A, GLU75A, GLY210A, GLY28L, GLY51L, GLY57L, GLY80A, ILE211A, ILE29L, ILE2L, ILE33L, LEU212A, LEU54L, LEU94L, PRO209A, PRO95L, SER205A, SER206A, SER30L, SER31L, SER81A, THR52L, THR76A, TRP214A, TYR207A, TYR49L, TYR50L, TYR91L, TYR96L, VAL55L, VAL79A
• 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, GLY145H, GLY158L, GLY168H, GLY220H, GLY34L, GLY41L, GLY44H, GLY46L, GLY49H, 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, 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, PRO221H, PRO41H, PRO62H, PRO95L, PRO99H, SER116L, SER121L, SER122L, SER126H, SER127L, SER131L, SER141H, SER162L, SER166H, SER167H, SER168L, SER174L, SER176L, SER177L, SER178H, SER184H, SER185H, SER186H, SER208L, SER31L, SER43L, THR114L, THR126L, THR137H, THR143H, THR164L, THR171H, THR172L, THR178L, THR180L, THR182H, THR188H, THR58H, THR97L, TRP109H, TRP160H, TRP163L, TRP194H, 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