3GM1

crystal structure of the focal adhesion targeting (fat) domain of pyk2 in complex with paxillin ld4 motif-derived peptides

• Total interactions analyzed: 15
• Total true interactions: 7
• Strongest Interaction:
  • Chains: A-E
  • Int. Res.: 49
  • Norm. En. per Res.: -3.0703
• 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-E	-14.7294	-2.6295	-133.087	-150.4459	49	8	5	6004	0	13	11
A-F	-11.5577	-27.9082	-106.681	-146.1469	50	8	7	5241	1	14	10
A-B	-9.8474	-6.1146	-139.42	-155.382	59	4	3	5899	4	21	18
A-D	0.0	0.0	-0.4498	-0.4498	6	0	0	31	0	0	0
E-B	0.0	15.3579	-19.0652	-3.7073	17	0	0	804	0	2	4
B-C	-4.9565	-2.3429	-109.322	-116.6215	50	14	5	5563	0	14	7
B-D	-5.0707	-13.3439	-98.3667	-116.7813	46	2	7	5030	0	14	10

Interface residues

• A-E: ALA271E, ALA871A, ALA890A, ALA984A, ALA987A, ARG264E, ARG875A, ARG889A, ASN872A, ASN883A, ASN896A, ASN989A, ASP267E, ASP986A, ASP992A, ASP995A, GLU265E, GLU268E, GLU886A, GLU893A, HIS981A, LEU266E, LEU269E, LEU273E, LEU873A, LEU882A, LEU887A, LEU892A, LEU894A, LEU977A, LEU983A, LEU991A, LYS895A, LYS988A, MET270E, MET885A, PRO1007A, PRO869A, SER272E, SER274E, SER980A, THR870A, THR982A, TYR881A, VAL880A, VAL884A, VAL888A, VAL891A, VAL985A
• A-F: ALA262F, ALA271F, ALA951A, ARG264F, ARG918A, ARG936A, ARG958A, ASN912A, ASN947A, ASN955A, ASP267F, ASP925A, ASP949A, GLN943A, GLN961A, GLU265F, GLU268F, GLU940A, GLU952A, GLY914A, GLY922A, ILE921A, ILE954A, LEU266F, LEU269F, LEU273F, LEU915A, LEU917A, LEU920A, LEU928A, LEU946A, LEU950A, LEU953A, LEU983A, LYS911A, LYS919A, LYS944A, LYS948A, MET270F, MET957A, SER272F, SER274F, THR263F, THR916A, TYR906A, VAL907A, VAL908A, VAL909A, VAL910A, VAL913A
• A-B: ALA1008A, ALA890A, ALA890B, ALA899B, ALA964B, ARG875A, ARG889A, ARG889B, ARG918B, ASN883A, ASN896A, ASN896B, ASN912A, ASN912B, ASP874A, ASP877A, ASP878A, GLN900A, GLN900B, GLU886A, GLU886B, GLU893A, GLU893B, GLU897A, GLU897B, GLU904B, GLY905B, GLY914B, LEU873A, LEU879A, LEU882A, LEU887A, LEU892A, LEU894B, LEU898B, LEU901B, LEU915A, LEU915B, LYS911B, LYS919A, LYS973B, MET885A, PRO1007A, PRO902B, PRO903B, SER923A, THR876A, THR916A, THR916B, TYR881A, TYR906B, VAL884A, VAL888A, VAL907B, VAL908B, VAL909B, VAL910B, VAL913B, VAL965B
• A-D: ALA1008A, LEU273D, MET270D, PRO1007A, SER274D, THR876A
• E-B: ARG264E, ASP267E, GLN961B, GLU265E, GLU268E, GLU904B, GLY905B, LEU266E, LEU269E, LEU901B, MET270E, PRO902B, PRO903B, SER272E, TYR906B, VAL907B, VAL908B
• B-C: ALA271C, ALA871B, ALA890B, ALA984B, ALA987B, ARG264C, ARG875B, ARG889B, ASN872B, ASN883B, ASN896B, ASN989B, ASP267C, ASP986B, ASP992B, ASP995B, GLN868B, GLU265C, GLU268C, GLU886B, HIS981B, ILE867B, LEU266C, LEU269C, LEU273C, LEU873B, LEU882B, LEU887B, LEU892B, LEU894B, LEU977B, LEU983B, LEU991B, LYS895B, LYS988B, MET270C, MET885B, PRO1007B, PRO869B, SER272C, SER274C, SER980B, THR870B, THR982B, TYR881B, VAL880B, VAL884B, VAL888B, VAL891B, VAL985B
• B-D: ALA271D, ALA951B, ARG264D, ARG918B, ARG958B, ASN912B, ASN947B, ASN955B, ASP267D, ASP925B, ASP949B, GLN943B, GLN961B, GLU265D, GLU268D, GLU952B, GLY914B, GLY922B, ILE921B, ILE954B, LEU266D, LEU269D, LEU273D, LEU915B, LEU917B, LEU920B, LEU946B, LEU950B, LEU953B, LEU983B, LYS911B, LYS919B, LYS944B, LYS948B, MET270D, MET957B, SER272D, SER274D, THR263D, THR916B, TYR906B, VAL907B, VAL908B, VAL909B, VAL910B, VAL913B