1TYE

structural basis for allostery in integrins and binding of ligand- mimetic therapeutics to the platelet receptor for fibrinogen

• Total interactions analyzed: 15
• Total true interactions: 6
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 37
  • Norm. En. per Res.: -3.808
• 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	-44.2571	7.9006	-387.624	-423.9805	163	21	7	16608	2	33	35
A-C	-40.9053	-42.3737	-160.467	-243.746	77	11	0	6827	7	26	26
A-E	-19.5527	-53.1562	-68.1885	-140.8975	37	7	0	2296	4	26	27
C-D	-50.866	10.3901	-409.292	-449.7679	167	19	8	17020	3	31	36
C-E	-13.483	17.1495	-150.148	-146.4814	85	2	1	5279	0	15	15
E-F	-42.1905	3.174	-405.932	-444.9486	167	16	8	16937	3	31	37

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, ASN269B, ASN313B, ASN316B, ASN320B, ASP163A, ASP179B, ASP217B, ASP232A, ASP259B, ASP288B, ASP319A, CYS167A, GLN18A, GLN267B, GLN284A, GLN85A, GLU120A, GLU121A, GLU123A, GLU168A, GLU229A, GLU283A, GLU297B, GLU323B, GLU324A, 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, LYS124A, LYS181B, LYS253B, LYS298B, LYS321A, MET165B, MET180B, 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, SER358A, SER420A, SER96A, THR119A, THR125A, THR254B, THR259A, THR263A, THR285B, THR286B, THR296B, TRP110A, TRP113A, TRP260A, TRP262A, TYR164B, TYR166A, TYR166B, TYR178B, TYR190A, TYR230A, TYR234A, TYR237A, TYR288A, TYR289B, TYR313A, TYR318B, TYR321B, TYR353A, TYR380A, TYR440A, VAL115A, VAL127A, VAL156A, VAL161B, VAL266B, VAL314B
• A-C: ALA141A, ALA141C, ARG139A, ARG139C, ARG140A, ARG140C, ARG208A, ARG208C, ARG73A, ARG73C, ARG77A, ARG77C, ASN78A, ASN78C, ASP71A, ASP71C, ASP74A, ASP74C, GLN134A, GLN134C, GLN47A, GLN47C, GLN85A, GLU136A, GLU136C, GLU75A, GLU75C, GLY138A, GLY138C, GLY210A, GLY210C, GLY44A, GLY44C, ILE211A, ILE211C, LEU212A, LEU212C, LEU43C, LEU68A, LEU68C, LEU69A, LEU69C, LEU72A, LEU72C, LEU84A, LEU84C, LYS88A, LYS88C, PHE204A, PHE70A, PHE70C, PRO135A, PRO135C, PRO209A, PRO209C, PRO45A, PRO45C, SER137A, SER137C, SER205A, SER205C, SER206A, SER46A, SER46C, SER67A, SER67C, THR50A, THR76A, THR76C, THR83A, THR83C, THR86A, THR86C, TYR207A, TYR207C, VAL79A, VAL79C
• A-E: ALA34E, ARG139A, ARG32A, ARG32E, ARG368E, ASN430A, ASN430E, ASP28A, ASP28E, ASP426E, ASP428E, ASP429A, ASP429E, GLN134A, GLU136A, GLY138A, GLY31A, GLY31E, GLY431A, GLY431E, HIS30A, HIS30E, ILE427E, LEU55A, LEU69A, LYS27E, PRO135A, PRO57A, PRO66A, SER137A, SER29A, SER29E, TRP58E, TYR432E, VAL33A, VAL33E, VAL425E
• C-D: ALA122C, ALA172D, ALA185C, ALA218D, ALA252D, ALA257D, ALA263D, ALA286C, ALA310C, ALA323C, ALA359C, ALA416C, ALA95C, ARG153C, ARG165C, ARG214D, ARG216D, ARG261D, ARG320C, ARG355C, ARG41C, ARG90C, ASN114C, ASN215D, ASN269D, ASN313D, ASN316D, ASN320D, ASP163C, ASP179D, ASP217D, ASP232C, ASP259D, ASP288D, ASP319C, CYS167C, GLN18C, GLN267D, GLN284C, GLN319D, GLN85C, GLN91C, GLU120C, GLU121C, GLU123C, GLU168C, GLU229C, GLU283C, GLU297D, GLU323D, GLU324C, GLY170C, GLY187C, GLY188C, GLY193C, GLY233C, GLY260D, GLY264D, GLY265C, GLY271D, GLY293D, GLY414C, GLY441C, GLY92C, HIS112C, HIS255D, HIS291C, ILE167D, ILE256D, ILE265D, ILE325D, LEU116C, LEU173D, LEU192C, LEU258D, LEU262D, LEU264C, LEU292D, LEU294D, LEU312C, LEU317D, LEU322C, LEU324D, LEU352C, LYS124C, LYS181D, LYS253D, LYS298D, LYS321C, MET165D, MET180D, MET227D, MET285C, MET295D, MET314C, 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, SER322D, SER358C, 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, VAL127C, VAL156C, VAL161D, VAL266D, VAL314D
• C-E: ALA133E, ALA198C, ALA201C, ARG139E, ARG140E, ARG208C, ARG208E, ARG32E, ARG59E, ARG73E, ARG77E, ASN149C, ASN158C, ASN249C, ASP202C, ASP224C, ASP245C, ASP247C, ASP271C, ASP28E, ASP71E, ASP74E, CYS65E, GLN134E, GLN197C, GLN219C, GLN275C, GLN47E, GLN64E, GLU136E, GLU48E, GLY138E, GLY210E, GLY31E, GLY44E, HIS215C, HIS30E, ILE104E, ILE203C, ILE211C, ILE211E, LEU213C, LEU221C, LEU248C, LEU277C, LEU43E, LEU55E, LEU68E, LEU69E, LEU72E, PHE223C, PHE54E, PHE70E, PRO135E, PRO14E, PRO199C, PRO209E, PRO45E, PRO57E, PRO66E, SER137E, SER161C, SER205C, SER206C, SER217C, SER218C, SER220C, SER222C, SER272C, SER29E, SER46E, SER67E, THR250C, THR251C, THR42E, THR50E, TRP162C, TRP214C, TYR189C, TYR207C, TYR207E, TYR273C, TYR274C, VAL216C, VAL53E
• E-F: ALA122E, ALA172F, ALA185E, ALA218F, ALA252F, ALA257F, ALA263F, ALA286E, ALA310E, ALA323E, ALA359E, ALA416E, ALA95E, ARG153E, ARG165E, ARG214F, ARG216F, ARG261F, ARG320E, ARG355E, ARG41E, ARG90E, ASN114E, ASN215F, ASN269F, ASN313F, ASN316F, ASN320F, ASP163E, ASP179F, ASP217F, ASP232E, ASP259F, ASP288F, ASP319E, CYS167E, GLN18E, GLN267F, GLN284E, GLN319F, GLN85E, GLU120E, GLU121E, GLU123E, GLU168E, GLU229E, GLU283E, GLU297F, GLU323F, GLU324E, GLY170E, GLY187E, GLY188E, GLY193E, GLY233E, GLY260F, GLY264F, GLY265E, GLY271F, GLY293F, GLY414E, GLY441E, GLY92E, HIS112E, HIS255F, HIS291E, ILE167F, ILE256F, ILE265F, ILE325F, LEU116E, LEU173F, LEU192E, LEU258F, LEU262F, LEU264E, LEU292F, LEU294F, LEU312E, LEU317F, LEU322E, LEU324F, LEU352E, LYS124E, LYS181F, LYS253F, LYS298F, LYS321E, MET165F, MET180F, MET227F, MET285E, MET295F, MET314E, PHE160E, PHE171E, PHE191E, PHE21E, PHE223F, PHE231E, PHE289E, PHE419E, PHE87E, PRO109E, PRO126E, PRO163F, PRO169F, PRO170F, PRO186E, PRO219F, PRO228E, PRO258E, PRO268F, PRO290F, PRO311E, PRO326F, PRO379E, PRO40E, SER152E, SER162F, SER168F, SER172E, SER173E, SER22E, SER238E, SER261E, SER287E, SER291F, SER292E, SER322F, SER358E, SER420E, SER96E, THR119E, THR125E, THR254F, THR259E, THR263E, THR285F, THR286F, THR296F, TRP110E, TRP113E, TRP235E, TRP260E, TRP262E, TYR164F, TYR166E, TYR166F, TYR178F, TYR190E, TYR230E, TYR234E, TYR237E, TYR288E, TYR289F, TYR313E, TYR318F, TYR321F, TYR353E, TYR380E, TYR440E, VAL127E, VAL156E, VAL161F, VAL266F, VAL314F