3P4U

crystal structure of active caspase-6 in complex with ac-veid-cho inhibitor

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 174
  • Norm. En. per Res.: -5.6783
• 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	-185.0106	-20.985	-776.999	-982.9946	175	29	8	26605	2	53	62
A-C	0.0	8.2257	-88.0534	-79.8277	52	1	8	3957	0	8	4
A-D	-63.3343	-30.193	-129.418	-222.9453	57	7	4	4435	2	14	11
A-E	-2.2199	-26.6611	-14.4984	-43.3794	20	0	0	626	1	6	3
B-C	-53.3873	-27.2715	-130.359	-211.0178	58	8	4	4464	1	14	12
B-D	-72.5469	-0.4772	-352.376	-425.4001	100	13	3	13442	2	18	14
B-E	-27.6464	-27.2645	-68.0214	-122.9323	25	2	2	2621	2	6	3
C-D	-189.6657	-26.5089	-771.842	-988.0166	174	28	8	26446	3	54	61
C-F	0.0	-0.0343	-10.7886	-10.8229	20	0	0	538	0	6	3
D-F	-29.1038	-27.8417	-69.0405	-125.9859	26	2	2	2634	2	6	3

Interface residues

• A-B: ALA111A, ALA162A, ALA202B, ALA204B, ALA213B, ALA269B, ALA279B, ALA34A, ALA69A, ARG164A, ARG220B, ARG259B, ARG260B, ARG42A, ARG43A, ARG44A, ARG64A, ARG65A, ARG71A, ARG76A, ARG77A, ASN125A, ASN166A, ASN224B, ASN73A, ASP110A, ASP112A, ASP146A, ASP169A, ASP205B, ASP231B, ASP266B, ASP32A, ASP40A, ASP70A, ASP72A, ASP80A, CYS113A, CYS116A, CYS148A, CYS163A, CYS209B, CYS233B, GLN137A, GLN161A, GLN167A, GLN230B, GLN274B, GLU123A, GLU214B, GLU221B, GLU234B, GLU244B, GLU35A, GLU53A, GLU63A, GLY122A, GLY124A, GLY141A, GLY145A, GLY153A, GLY165A, GLY203B, GLY215B, GLY225B, GLY237B, GLY240B, GLY271B, GLY45A, GLY66A, GLY82A, HIS121A, HIS126A, HIS149A, HIS168A, HIS219B, HIS287B, HIS41A, HIS52A, ILE127A, ILE136A, ILE157A, ILE159A, ILE160A, ILE173A, ILE229B, ILE270B, ILE49A, LEU119A, LEU139A, LEU142A, LEU151A, LEU200B, LEU207B, LEU232B, LEU236B, LEU248B, LEU249B, LEU282B, LEU286B, LEU61A, LEU74A, LEU81A, LYS144A, LYS147A, LYS154A, LYS156A, LYS238B, LYS272B, LYS273B, LYS284B, LYS285B, LYS291B, LYS36A, LYS38A, MET208B, MET235B, MET281B, MET39A, PHE114A, PHE118A, PHE143A, PHE158A, PHE206B, PHE245B, PHE278B, PHE288B, PHE289B, PHE31A, PHE55A, PHE78A, PHE83A, PRO155A, PRO171A, PRO201B, PRO276B, PRO290B, PRO33A, PRO62A, SER120A, SER211B, SER218B, SER226B, SER241B, SER242B, SER257B, SER268B, SER280B, SER79A, THR140A, THR199B, THR222B, THR246B, THR283B, THR67A, THR75A, TRP227B, TYR198B, TYR210B, TYR216B, TYR217B, TYR228B, TYR239B, TYR37A, VAL115A, VAL117A, VAL152A, VAL170A, VAL172A, VAL212B, VAL223B, VAL252B, VAL256B, VAL261B, VAL275B
• A-C: ALA109A, ALA109C, ARG164C, ASN125A, ASN125C, ASP110C, ASP146A, ASP146C, ASP169A, ASP169C, CYS148A, CYS148C, GLN167A, GLN167C, GLY145A, GLY145C, GLY153A, GLY153C, HIS108A, HIS108C, HIS149A, HIS149C, HIS41A, HIS41C, ILE173A, ILE173C, LEU151A, LEU151C, LEU175A, LEU175C, LYS144A, LYS144C, LYS147A, LYS147C, LYS154A, LYS154C, LYS156A, LYS156C, PRO171A, PRO171C, PRO174A, PRO174C, SER107A, SER107C, SER150A, SER150C, VAL152A, VAL152C, VAL170A, VAL170C, VAL172A, VAL172C
• A-D: ALA202D, ALA204D, ALA213D, ALA279D, ALA34A, ARG164A, ARG254D, ASN125A, ASN253D, ASP146A, ASP169A, ASP205D, ASP231D, ASP32A, GLN137A, GLN258D, GLU214D, GLU234D, GLU247D, GLU35A, GLY141A, GLY145A, GLY203D, GLY215D, HIS168A, ILE136A, ILE173A, LEU175A, LEU200D, LEU243D, LEU248D, LEU251D, LYS144A, LYS147A, LYS238D, LYS255D, LYS284D, LYS36A, MET235D, MET281D, PHE31A, PRO171A, PRO174A, PRO201D, PRO33A, SER257D, THR199D, THR250D, TYR198D, TYR216D, TYR239D, TYR37A, VAL170A, VAL172A, VAL252D, VAL256D, VAL275D
• A-E: ALA162A, ARG164A, ARG64A, ARG65A, ASN166A, ASP169A, CYS163A, GLN161A, GLN167A, GLU63A, GLU703E, GLY122A, GLY165A, GLY66A, HIS121A, HIS168A, ILE704E, PRO62A, SER120A, VAL702E
• B-C: ALA202B, ALA204B, ALA213B, ALA279B, ALA34C, ARG164C, ARG254B, ASN125C, ASN253B, ASP146C, ASP169C, ASP205B, ASP231B, ASP32C, GLN137C, GLN167C, GLN258B, GLU214B, GLU234B, GLU247B, GLU35C, GLY141C, GLY145C, GLY203B, GLY215B, HIS168C, ILE136C, ILE173C, LEU175C, LEU200B, LEU243B, LEU248B, LEU251B, LYS144C, LYS238B, LYS255B, LYS284B, LYS36C, MET235B, MET281B, PHE31C, PRO171C, PRO174C, PRO201B, PRO33C, SER257B, THR140C, THR199B, THR250B, TYR198B, TYR216B, TYR239B, TYR37C, VAL170C, VAL172C, VAL252B, VAL256B, VAL275B
• B-D: ALA202B, ALA202D, ALA204B, ALA204D, ALA213B, ALA213D, ALA279B, ALA279D, ARG254B, ARG254D, ARG259B, ARG259D, ARG260B, ARG260D, ASN253B, ASN253D, ASP205B, ASP205D, GLN258B, GLN258D, GLN274B, GLN274D, GLU214B, GLU214D, GLU244B, GLU244D, GLU247B, GLU247D, GLY203B, GLY203D, GLY271B, GLY271D, HIS219B, HIS219D, LEU200B, LEU200D, LEU207B, LEU207D, LEU243B, LEU243D, LEU248B, LEU249B, LEU249D, LEU251B, LEU251D, LEU282B, LEU282D, LEU286B, LEU286D, LYS255B, LYS255D, LYS272B, LYS272D, LYS273B, LYS273D, LYS284B, LYS284D, LYS285B, LYS285D, MET208B, MET208D, MET281B, MET281D, PHE206B, PHE206D, PHE278B, PHE278D, PRO201B, PRO201D, PRO276B, PRO276D, SER257B, SER257D, SER280B, SER280D, THR199B, THR199D, THR246B, THR246D, THR250B, THR250D, THR283B, THR283D, TRP227B, TRP227D, TYR198B, TYR198D, TYR210B, TYR210D, TYR216B, TYR216D, VAL212B, VAL212D, VAL252B, VAL252D, VAL256B, VAL256D, VAL261B, VAL275B, VAL275D
• B-E: ALA269B, ARG220B, ARG259B, ARG260B, ASP262B, GLN230B, GLN274B, GLU221B, GLU703E, GLY225B, GLY271B, HIS219B, ILE704E, LYS265B, LYS272B, PHE263B, SER218B, SER226B, THR222B, TRP227B, TYR216B, TYR217B, VAL223B, VAL261B, VAL702E
• C-D: ALA111C, ALA162C, ALA202D, ALA204D, ALA213D, ALA269D, ALA279D, ALA34C, ALA69C, ARG164C, ARG220D, ARG259D, ARG260D, ARG42C, ARG43C, ARG44C, ARG64C, ARG65C, ARG71C, ARG76C, ARG77C, ASN125C, ASN166C, ASN224D, ASN73C, ASP110C, ASP112C, ASP146C, ASP169C, ASP205D, ASP231D, ASP266D, ASP32C, ASP40C, ASP70C, ASP72C, ASP80C, CYS113C, CYS116C, CYS148C, CYS163C, CYS209D, CYS233D, GLN137C, GLN161C, GLN167C, GLN230D, GLN274D, GLU123C, GLU214D, GLU221D, GLU234D, GLU244D, GLU35C, GLU53C, GLU63C, GLY122C, GLY124C, GLY141C, GLY145C, GLY153C, GLY165C, GLY203D, GLY215D, GLY225D, GLY237D, GLY240D, GLY271D, GLY45C, GLY66C, GLY82C, HIS121C, HIS126C, HIS168C, HIS219D, HIS287D, HIS41C, HIS52C, ILE127C, ILE136C, ILE157C, ILE159C, ILE160C, ILE173C, ILE229D, ILE270D, ILE49C, LEU119C, LEU139C, LEU142C, LEU151C, LEU200D, LEU207D, LEU232D, LEU236D, LEU243D, LEU248D, LEU249D, LEU282D, LEU286D, LEU74C, LEU81C, LYS144C, LYS147C, LYS154C, LYS156C, LYS238D, LYS272D, LYS273D, LYS284D, LYS285D, LYS291D, LYS36C, LYS38C, MET208D, MET235D, MET281D, MET39C, PHE114C, PHE118C, PHE143C, PHE158C, PHE206D, PHE245D, PHE278D, PHE288D, PHE289D, PHE31C, PHE55C, PHE78C, PHE83C, PRO155C, PRO171C, PRO201D, PRO276D, PRO290D, PRO33C, PRO62C, SER120C, SER211D, SER218D, SER226D, SER241D, SER242D, SER257D, SER268D, SER280D, SER79C, THR140C, THR199D, THR222D, THR246D, THR283D, THR67C, THR75C, TRP227D, TYR198D, TYR210D, TYR216D, TYR217D, TYR228D, TYR239D, TYR37C, VAL115C, VAL117C, VAL152C, VAL170C, VAL172C, VAL212D, VAL223D, VAL252D, VAL256D, VAL261D, VAL275D
• C-F: ALA162C, ARG164C, ARG64C, ARG65C, ASN166C, ASP169C, CYS163C, GLN161C, GLN167C, GLU63C, GLU803F, GLY122C, GLY165C, GLY66C, HIS121C, HIS168C, ILE804F, PRO62C, SER120C, VAL802F
• D-F: ALA269D, ARG220D, ARG259D, ARG260D, ASN224D, ASP262D, ASP266D, GLN230D, GLN274D, GLU221D, GLU803F, GLY225D, HIS219D, ILE804F, LYS265D, LYS272D, PHE263D, SER218D, SER226D, THR222D, TRP227D, TYR216D, TYR217D, VAL223D, VAL261D, VAL802F