3GJQ

caspase-3 binds diverse p4 residues in peptides

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 28
  • Norm. En. per Res.: -6.6727
• 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	-173.1239	-18.6397	-662.843	-854.6066	163	32	15	23714	2	38	28
A-C	0.0	-21.2154	-41.213	-62.4284	36	0	0	2195	0	22	13
A-D	-51.2165	-9.6397	-98.0801	-158.9363	39	6	2	3425	2	11	10
A-E	-17.5668	-33.7883	-37.1069	-88.462	29	11	0	1296	2	12	12
B-C	-49.3343	14.2644	-87.9325	-123.0024	38	8	2	3194	0	6	9
B-D	-62.0688	-93.7861	-396.888	-552.7429	111	10	7	15631	4	44	37
B-E	-43.5019	-44.6326	-98.7005	-186.835	28	2	0	3240	2	9	8
C-D	-166.3792	-21.6412	-671.018	-859.0384	163	35	16	24096	1	39	28
C-F	-12.9184	-31.5989	-40.0002	-84.5176	29	9	0	1320	2	12	12
D-F	-36.1013	-44.0741	-97.6084	-177.7838	28	5	0	3217	1	9	8

Interface residues

• A-B: ALA162A, ALA191B, ALA196B, ALA200B, ALA221B, ALA227B, ALA254B, ALA258B, ALA71A, ALA72A, ARG144A, ARG147A, ARG149A, ARG164A, ARG207B, ARG64A, ARG75A, ASN141A, ASN208B, ASN35A, ASN73A, ASN80A, ASP146A, ASP169A, ASP192B, ASP211B, ASP228B, ASP34A, ASP34A5, ASP40A, ASP68A, ASP70A, CB7.54181-15.00048, CYS116A, CYS148A, CYS163A, CYS170A, CYS220B, CYS264B, GLN161A, GLN217B, GLN225B, GLN261B, GLU123A, GLU124A, GLU167A, GLU173A, GLU190B, GLU231B, GLU248B, GLU272B, GLU76A, GLY122A, GLY125A, GLY145A, GLY153A, GLY165A, GLY171A, GLY202B, GLY212B, GLY66A, HIS121A, HIS257B, ILE126A, ILE127A, ILE139A, ILE159A, ILE160A, ILE172A, ILE187B, ILE216B, ILE235B, ILE262B, ILE265B, ILE49A, LEU118A, LEU119A, LEU136A, LEU151A, LEU157A, LEU168A, LEU194B, LEU219B, LEU223B, LEU236B, LEU269B, LEU273B, LEU74A, LEU81A, LYS137A, LYS154A, LYS156A, LYS186B, LYS210B, LYS224B, LYS259B, LYS260B, LYS271B, LYS38A, LYS53A, LYS82A, MET222B, MET233B, MET268B, MET39A, MET44A, MET61A, PHE114A, PHE142A, PHE143A, PHE158A, PHE193B, PHE215B, PHE232B, PHE256B, PHE275B, PHE55A, PHE78A, PRO155A, PRO188B, PRO201B, PRO263B, SER112A, SER113A, SER120A, SER198B, SER205B, SER209B, SER213B, SER218B, SER249B, SER267B, SER36A, SER63A, SER65A, THR140A, THR152A, THR166A, THR174A, THR199B, THR245B, THR255B, THR270B, THR62A, THR67A, THR77A, TRP206B, TRP214B, TYR195B, TYR197B, TYR203B, TYR204B, TYR226B, TYR274B, TYR276B, TYR37A, TYR83A, VAL115A, VAL117A, VAL189B, VAL239B, VAL266B, VAL69A
• A-C: ARG144A, ARG144C, ARG147A, ARG147C, ARG149A, ARG149C, ASN141A, ASN141C, ASP146A, ASP146C, ASP169A, ASP169C, CYS148A, CYS148C, CYS170A, CYS170C, GLU167A, GLU167C, GLU173A, GLU173C, GLY145A, GLY145C, GLY153A, GLY153C, GLY171A, GLY171C, ILE172A, ILE172C, LEU168A, LEU168C, LYS137A, LYS137C, THR152A, THR152C, THR174A, THR174C
• A-D: ALA191D, ALA200D, ARG144A, ARG164A, ARG238D, ARG241D, ASN141A, ASN35A, ASP169A, ASP192D, ASP34A, ASP34A5, CB8.44880-50.29764, CYS170A, GLU167A, GLU173A, GLU190D, GLY171A, GLY202D, HIS185D, HIS234D, ILE172A, ILE187D, LEU168A, LEU230D, LYS137A, LYS186D, MET268D, PRO188D, PRO201D, SER36A, THR174A, THR237D, THR245D, TYR203D, TYR226D, TYR37A, VAL189D, VAL266D
• A-E: ALA162A, ARG164A, ARG64A, ASN52A, ASP5E, ASP70A, CYS163A, GLN161A, GLU123A, GLU3E, GLY122A, GLY165A, GLY66A, HIS121A, HIS4E, ILE127A, ILE160A, LEU119A, LEU168A, MET61A, PHE128A, PHE55A, SER120A, SER63A, SER65A, THR166A, THR62A, THR67A, TRP2E
• B-C: ALA191B, ALA200B, ARG144C, ARG147C, ARG164C, ARG238B, ARG241B, ASN141C, ASN240B, ASN35C, ASP169C, CYS170C, GLU167C, GLU173C, GLU190B, GLY171C, GLY202B, HIS185B, HIS234B, ILE172C, ILE187B, ILE262B, LEU168C, LEU230B, LYS137C, LYS186B, LYS271B, MET268B, PRO188B, PRO201B, SER36C, THR174C, THR237B, TYR203B, TYR226B, TYR37C, VAL189B, VAL266B
• B-D: ALA191B, ALA191D, ALA200B, ALA200D, ALA244B, ALA244D, ALA258B, ALA258D, ARG238B, ARG238D, ARG241B, ARG241D, ASN240B, ASN240D, ASP192B, ASP192D, CYS264B, CYS264D, GLN261B, GLN261D, GLU190B, GLU190D, GLU231B, GLU231D, GLU246B, GLU246D, GLU248B, GLU248D, GLU272B, GLU272D, GLY202D, HIS185B, HIS185D, HIS234B, HIS234D, HIS257B, HIS257D, ILE187B, ILE187D, ILE235B, ILE235D, ILE262B, ILE262D, ILE265B, ILE265D, LEU194B, LEU194D, LEU230B, LEU230D, LEU236B, LEU236D, LEU269B, LEU269D, LEU273B, LEU273D, LYS186B, LYS186D, LYS242B, LYS242D, LYS259B, LYS259D, LYS260B, LYS260D, LYS271B, LYS271D, MET233B, MET233D, MET268B, MET268D, PHE193B, PHE193D, PHE232B, PHE232D, PHE247B, PHE247D, PRO188B, PRO188D, PRO201B, PRO201D, PRO263B, PRO263D, SER249B, SER249D, SER267B, SER267D, THR199B, THR199D, THR237B, THR237D, THR245B, THR245D, THR270B, THR270D, TRP214B, TRP214D, TYR195B, TYR195D, TYR197B, TYR197D, TYR203B, TYR203D, TYR274B, TYR274D, VAL189B, VAL189D, VAL239B, VAL239D, VAL243B, VAL243D, VAL266B, VAL266D
• B-E: ARG207B, ASN208B, ASP211B, ASP253B, ASP5E, GLN261B, GLU248B, GLU3E, GLY212B, HIS257B, HIS4E, LYS210B, LYS259B, PHE250B, PHE252B, PHE256B, SER198B, SER205B, SER209B, SER213B, SER249B, SER251B, THR199B, TRP206B, TRP214B, TRP2E, TYR203B, TYR204B
• C-D: ALA162C, ALA191D, ALA196D, ALA200D, ALA221D, ALA227D, ALA254D, ALA258D, ALA71C, ALA72C, ARG144C, ARG147C, ARG149C, ARG164C, ARG207D, ARG64C, ARG75C, ASN141C, ASN208D, ASN35C, ASN52C, ASN73C, ASN80C, ASP146C, ASP169C, ASP192D, ASP211D, ASP228D, ASP40C, ASP68C, ASP70C, CYS116C, CYS148C, CYS163C, CYS170C, CYS220D, CYS264D, GLN161C, GLN217D, GLN225D, GLN261D, GLU123C, GLU124C, GLU167C, GLU173C, GLU190D, GLU231D, GLU248D, GLU272D, GLU76C, GLY122C, GLY125C, GLY145C, GLY153C, GLY165C, GLY171C, GLY202D, GLY212D, GLY66C, HIS121C, HIS257D, HIS277D, ILE126C, ILE127C, ILE139C, ILE159C, ILE160C, ILE172C, ILE187D, ILE216D, ILE235D, ILE262D, ILE265D, ILE49C, LEU118C, LEU119C, LEU136C, LEU151C, LEU157C, LEU168C, LEU194D, LEU219D, LEU223D, LEU236D, LEU269D, LEU273D, LEU74C, LEU81C, LYS137C, LYS154C, LYS156C, LYS186D, LYS210D, LYS224D, LYS259D, LYS260D, LYS271D, LYS38C, LYS53C, LYS82C, MET222D, MET233D, MET268D, MET39C, MET44C, MET61C, PHE114C, PHE142C, PHE143C, PHE158C, PHE193D, PHE215D, PHE232D, PHE256D, PHE275D, PHE55C, PHE78C, PRO155C, PRO188D, PRO201D, PRO263D, SER112C, SER113C, SER120C, SER198D, SER205D, SER209D, SER213D, SER218D, SER249D, SER267D, SER36C, SER63C, SER65C, THR140C, THR152C, THR166C, THR174C, THR199D, THR245D, THR255D, THR270D, THR62C, THR67C, THR77C, TRP206D, TRP214D, TYR195D, TYR197D, TYR203D, TYR204D, TYR226D, TYR274D, TYR276D, TYR37C, TYR41C, TYR83C, VAL115C, VAL117C, VAL189D, VAL239D, VAL266D, VAL69C
• C-F: ALA162C, ARG164C, ARG64C, ASN52C, ASP10F, ASP70C, CYS163C, GLN161C, GLU123C, GLU8F, GLY122C, GLY165C, GLY66C, HIS121C, HIS9F, ILE127C, ILE160C, LEU119C, LEU168C, MET61C, PHE128C, PHE55C, SER120C, SER63C, SER65C, THR166C, THR62C, THR67C, TRP7F
• D-F: ARG207D, ASN208D, ASP10F, ASP211D, ASP253D, GLN261D, GLU248D, GLU8F, GLY212D, HIS9F, LYS210D, LYS259D, PHE250D, PHE252D, PHE256D, SER198D, SER205D, SER209D, SER213D, SER249D, SER251D, THR199D, THR255D, TRP206D, TRP214D, TRP7F, TYR203D, TYR204D