2Y0B

caspase-3 in complex with an inhibitory darpin-3.4_s76r

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 111
  • Norm. En. per Res.: -5.7812
• 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	-193.5494	-10.3304	-683.135	-887.0148	167	26	17	24329	2	40	33
A-C	0.0	-19.1618	-62.2578	-81.4196	38	0	0	2568	0	24	13
A-D	-61.1314	1.1505	-106.227	-166.2079	40	5	2	3510	0	11	11
A-G	0.0	0.6674	-41.6825	-41.0151	41	1	0	2052	0	12	13
B-C	-74.5824	1.979	-113.257	-185.8604	38	8	2	3652	0	11	10
B-D	-91.0629	-112.2885	-438.362	-641.7133	111	16	7	16430	6	44	36
B-G	-25.6007	-40.6208	-169.812	-236.0335	56	3	7	6403	3	26	18
C-D	-177.4822	-21.3829	-702.701	-901.5661	166	32	17	24830	2	39	34
C-H	0.0	-2.2448	-45.6349	-47.8797	41	0	0	2228	0	12	11
D-H	-19.4106	-41.7479	-175.481	-236.6395	56	7	7	6628	3	26	19

Interface residues

• A-B: ALA162A, ALA191B, ALA196B, ALA200B, ALA221B, ALA227B, ALA254B, ALA258B, ALA71A, ALA72A, ARG144A, ARG147A, ARG149A, ARG164A, ARG207B, ARG64A, ARG75A, ARG79A, ASN141A, ASN208B, ASN35A, ASN52A, ASN73A, ASN80A, ASP146A, ASP169A, ASP192B, ASP211B, ASP228B, ASP34A, ASP34A5, ASP40A, ASP68A, ASP70A, CB7.17707-6.58391, CB9.2349620.72688, CYS116A, CYS148A, CYS170A, CYS220B, CYS264B, CYS47A, GLN161A, GLN217B, GLN225B, GLN261B, GLU123A, GLU124A, GLU167A, GLU173A, GLU190B, GLU231B, GLU248B, GLU272B, GLU76A, GLY122A, GLY125A, GLY145A, GLY153A, GLY165A, GLY171A, GLY202B, GLY212B, GLY66A, HIS121A, HIS257B, HIS277B, 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, 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, TYR41A, TYR83A, VAL115A, VAL117A, VAL189B, VAL239B, VAL266B, VAL69A
• A-C: ARG144A, ARG144C, ARG147A, ARG147C, ARG149A, ARG149C, ARG164A, ARG164C, ASP146A, ASP146C, ASP169A, ASP169C, CYS148A, CYS148C, CYS170A, CYS170C, GLU167A, GLU167C, GLU173A, GLU173C, GLY145A, GLY145C, GLY153A, GLY153C, GLY171A, GLY171C, ILE172A, ILE172C, LEU168A, LEU168C, LYS137A, LYS137C, LYS156A, LYS156C, THR152A, THR152C, THR174A, THR174C
• A-D: ALA191D, ALA200D, ARG144A, ARG147A, ARG164A, ARG238D, ARG241D, ASN141A, ASN240D, ASN35A, ASP169A, ASP34A, ASP34A5, CB9.80108-27.73913, CYS170A, GLU167A, GLU173A, GLU190D, GLY171A, GLY202D, HIS185D, HIS234D, ILE172A, ILE187D, ILE262D, LEU168A, LEU230D, LYS137A, LYS186D, MET268D, PRO188D, PRO201D, SER36A, THR174A, THR237D, TYR203D, TYR226D, TYR37A, VAL189D, VAL266D
• A-G: ALA108G, ALA46G, ALA75G, ARG164A, ARG76G, ARG81G, ASN74G, ASP105G, ASP110G, ASP45G, ASP72G, ASP77G, GLN109G, GLU123A, GLU167A, GLY113G, GLY122A, GLY165A, GLY47G, GLY60A, GLY80G, HIS121A, HIS52G, HIS56A, ILE78G, LEU168A, LYS111G, LYS57A, MET43G, MET61A, PHE112G, PHE128A, SER58A, SER63A, SER65A, THR166A, THR49G, THR59A, THR62A, THR82G, TRP79G
• B-C: ALA191B, ALA200B, ARG144C, ARG164C, ARG238B, ARG241B, ASN141C, ASN240B, ASN35C, ASP169C, ASP34C, CYS170C, CYS184B, GLU167C, GLU173C, GLU190B, GLY171C, GLY202B, HIS185B, HIS234B, ILE172C, ILE187B, ILE262B, LEU168C, LEU230B, LYS137C, LYS186B, 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, CYS184B, CYS264B, CYS264D, GLN261B, GLN261D, GLU190B, GLU190D, GLU231B, GLU231D, GLU246B, GLU246D, GLU248B, GLU248D, GLU272B, GLU272D, 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-G: ALA21G, ALA24G, ALA254B, ALA42G, ALA46G, ARG207B, ARG23G, ARG57G, ARG81G, ASN208B, ASP110G, ASP13G, ASP211B, ASP253B, ASP44G, ASP45G, ASP77G, GLU20G, GLU248B, GLY15G, GLY212B, GLY47G, GLY80G, HIS257B, HIS52G, ILE78G, LEU14G, LEU18G, LEU19G, LEU53G, LEU86G, LYS111G, LYS16G, LYS17G, LYS210B, LYS259B, LYS56G, MET43G, PHE112G, PHE247B, PHE250B, PHE252B, PHE256B, PRO50G, SER205B, SER209B, SER249B, SER251B, THR22G, THR255B, THR49G, TRP206B, TRP214B, TRP79G, TYR204B, VAL48G
• C-D: ALA162C, ALA191D, ALA196D, ALA200D, ALA221D, ALA227D, ALA244D, ALA254D, ALA258D, ALA71C, ALA72C, ARG144C, ARG147C, ARG149C, ARG164C, ARG207D, ARG64C, ARG75C, ARG79C, ASN141C, ASN208D, ASN35C, ASN52C, ASN73C, ASN80C, ASP146C, ASP169C, ASP192D, ASP211D, ASP228D, ASP34C, ASP40C, ASP68C, ASP70C, CYS116C, CYS148C, 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, SER251D, 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-H: ALA108H, ALA46H, ALA75H, ARG164C, ARG64C, ARG76H, ARG81H, ASN74H, ASP110H, ASP44H, ASP45H, ASP72H, ASP77H, GLN109H, GLU123C, GLU167C, GLY122C, GLY165C, GLY47H, GLY60C, GLY80H, HIS121C, HIS52H, ILE78H, LEU168C, LYS111H, LYS57C, MET43H, MET61C, PHE112H, PHE128C, SER58C, SER63C, SER65C, THR166C, THR49H, THR59C, THR62C, THR82H, TRP79H, VAL48H
• D-H: ALA21H, ALA24H, ALA254D, ALA42H, ALA46H, ARG207D, ARG23H, ARG57H, ARG81H, ASN208D, ASP110H, ASP13H, ASP211D, ASP253D, ASP44H, ASP45H, ASP77H, GLU20H, GLU248D, GLY15H, GLY212D, GLY47H, GLY80H, HIS257D, HIS52H, ILE78H, LEU14H, LEU18H, LEU19H, LEU53H, LEU86H, LYS111H, LYS16H, LYS17H, LYS210D, LYS259D, LYS56H, MET43H, PHE112H, PHE250D, PHE252D, PHE256D, PRO50H, SER205D, SER209D, SER249D, SER251D, THR22H, THR255D, THR49H, THR89H, TRP206D, TRP214D, TRP79H, TYR204D, VAL48H