3QNW

caspase-6 in complex with z-vad-fmk inhibitor

• Total interactions analyzed: 55
• Total true interactions: 30
• Strongest Interaction:
  • Chains: H-Z
  • Int. Res.: 16
  • Norm. En. per Res.: -4.9938
• Hub Node: A(6)

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	-142.6559	15.6168	-485.114	-612.1531	147	20	8	19457	3	50	45
A-D	-7.5806	-28.6606	-51.405	-87.6461	39	3	0	2318	1	11	10
A-F	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	1	1
A-G	0.0	21.2259	-4.8942	16.3317	14	0	1	279	0	6	7
A-H	0.0	0.0	-0.4858	-0.4858	5	0	0	78	0	4	2
A-X	0.0	0.0	12.0489	12.0489	11	3	0	630	0	4	1
B-C	-9.3726	-29.9474	-63.4482	-102.7682	35	1	0	2322	3	12	8
B-D	-67.6781	10.8899	-231.701	-288.4892	89	11	5	9721	4	18	13
B-E	0.0	0.0	-0.0003	-0.0003	2	0	0	1	0	1	0
B-F	0.0	0.4668	-41.4341	-40.9673	29	1	0	2166	0	4	7
B-G	0.0	0.0	-0.4193	-0.4193	6	0	0	85	0	5	2
B-X	-33.5533	0.0	-41.9713	-75.5246	18	3	2	1470	0	4	1
C-D	-128.5923	7.9343	-483.935	-604.593	144	18	7	18796	2	49	42
C-E	0.0	7.7261	-0.5498	7.1763	15	0	0	139	0	10	12
C-F	0.0	-3.7713	-14.3124	-18.0837	13	0	0	576	0	8	4
C-H	0.0	0.0	-0.0065	-0.0065	3	0	0	7	0	3	0
C-Y	0.0	0.0	15.3074	15.3074	9	3	0	499	0	3	1
D-E	0.0	-3.2142	-9.5719	-12.7861	11	0	0	453	0	7	4
D-F	0.0	0.0	-0.054	-0.054	5	0	0	27	0	2	4
D-G	0.0	0.0	-0.0562	-0.0562	4	0	0	32	0	2	2
D-H	0.0	0.0	-52.167	-52.167	26	0	0	2381	0	8	7
D-Y	-26.1764	0.0	-45.9163	-72.0927	18	3	2	1532	0	4	1
E-F	-138.6053	-2.2703	-490.676	-631.5516	145	20	7	18688	3	48	43
E-H	-11.6183	-31.1455	-62.7521	-105.5159	34	1	0	2413	2	12	9
F-G	-6.4118	-29.3729	-58.2058	-93.9905	38	7	0	2360	2	13	10
F-H	-42.0892	21.6924	-240.549	-260.9458	85	9	5	9759	2	20	14
F-Z	0.0	0.0	-0.0015	-0.0015	2	0	0	1	0	0	0
G-H	-117.8756	11.3797	-491.721	-598.2169	140	18	8	18529	2	48	42
G-Z	0.0	0.0	-2.182	-2.182	9	2	0	453	0	3	1
H-Z	-38.1085	0.0	-41.7921	-79.9006	16	5	2	1326	0	4	1

Interface residues

• A-B: ALA111A, ALA162A, ALA202B, ALA204B, ALA279B, ALA34A, ALA69A, ARG164A, ARG220B, ARG42A, ARG43A, ARG44A, ARG64A, ARG65A, ARG71A, ARG76A, ARG77A, ASN224B, ASN51A, ASN73A, ASP110A, ASP112A, ASP146A, ASP205B, ASP231B, ASP32A, ASP40A, ASP70A, ASP72A, ASP80A, CYS113A, CYS116A, CYS148A, CYS163A, CYS209B, CYS233B, CYS277B, CYS68A, GLN137A, GLN161A, GLN230B, GLN274B, GLU123A, GLU221B, GLU234B, GLU244B, GLU35A, GLU63A, GLY122A, GLY141A, GLY145A, GLY153A, GLY203B, GLY225B, GLY237B, GLY240B, GLY45A, GLY66A, GLY82A, HIS121A, HIS219B, HIS287B, HIS41A, ILE136A, ILE157A, ILE159A, ILE160A, ILE229B, ILE49A, LEU119A, LEU139A, LEU142A, LEU151A, LEU200B, LEU207B, LEU232B, LEU236B, LEU248B, LEU249B, LEU282B, LEU286B, LEU59A, LEU61A, LEU74A, LEU81A, LYS133A, LYS144A, LYS147A, LYS154A, LYS156A, LYS238B, LYS284B, LYS285B, LYS291B, LYS36A, LYS38A, MET208B, MET235B, MET281B, MET39A, PHE114A, PHE118A, PHE143A, PHE158A, PHE206B, PHE245B, PHE278B, PHE288B, PHE289B, PHE31A, PHE78A, PHE83A, PRO155A, PRO201B, PRO276B, PRO290B, PRO33A, PRO62A, SER120A, SER211B, SER218B, SER226B, SER241B, SER242B, SER280B, SER292B, SER79A, THR140A, THR222B, THR246B, THR283B, THR60A, THR67A, THR75A, TRP227B, TYR210B, TYR216B, TYR217B, TYR228B, TYR239B, TYR37A, VAL115A, VAL117A, VAL152A, VAL212B, VAL223B, VAL252B
• A-D: ALA34A, ARG254D, ARG259D, ASN253D, ASP146A, ASP231D, ASP32A, GLN258D, GLU214D, GLU234D, GLU247D, GLU35A, GLY145A, GLY153A, GLY215D, LEU243D, LEU248D, LEU251D, LYS144A, LYS147A, LYS156A, LYS238D, LYS255D, LYS273D, LYS36A, MET235D, PHE143A, PHE31A, PRO33A, SER242D, SER257D, THR250D, TYR216D, TYR239D, TYR37A, VAL152A, VAL252D, VAL256D, VAL275D
• A-F: ASP40A, LYS238F
• A-G: ALA34A, ALA34G, ASP32A, ASP32G, ASP40A, ASP40G, GLU35A, GLU35G, LYS36A, LYS36G, PHE31A, PHE31G, PRO33A, PRO33G
• A-H: ALA34A, HIS287H, LYS285H, PHE289H, PRO33A
• A-X: ALA162A, ALA3X, ARG164A, ASP4X, CYS163A, GLU123A, GLU63A, GLY122A, GLY124A, HIS121A, VAL2X
• B-C: ALA34C, ARG254B, ASN253B, ASP146C, ASP231B, ASP32C, GLN258B, GLU214B, GLU234B, GLU247B, GLU35C, GLY145C, GLY153C, GLY215B, LEU243B, LEU248B, LEU251B, LYS144C, LYS156C, LYS238B, LYS255B, LYS273B, LYS36C, MET235B, PHE31C, PRO33C, SER242B, THR250B, TYR216B, TYR239B, TYR37C, VAL152C, VAL252B, VAL256B, VAL275B
• B-D: ALA202B, ALA202D, ALA204B, ALA204D, ALA213B, ALA213D, ALA279B, ALA279D, ARG254B, ARG254D, ASN253B, ASN253D, ASP205B, ASP205D, CYS277B, CYS277D, GLN258B, GLN258D, GLN274B, GLN274D, GLU214B, GLU214D, GLU244B, GLU244D, GLU247B, GLU247D, GLY203B, GLY203D, GLY215B, GLY215D, HIS287B, LEU200B, LEU200D, LEU207B, LEU207D, LEU243B, LEU243D, LEU248B, LEU248D, LEU249B, LEU249D, LEU251B, LEU251D, LEU282B, LEU282D, LEU286B, LEU286D, LYS255B, LYS255D, LYS273B, LYS273D, LYS284B, LYS284D, LYS285B, LYS285D, MET208B, MET208D, MET281B, MET281D, PHE206B, PHE206D, PHE278B, PHE278D, PRO201B, PRO201D, PRO276B, PRO276D, SER257B, SER257D, SER280B, SER280D, THR246B, THR246D, THR250B, THR250D, THR283B, THR283D, TYR210B, TYR210D, TYR216B, TYR216D, VAL212B, VAL212D, VAL252B, VAL252D, VAL256B, VAL256D, VAL275B, VAL275D
• B-E: ARG77E, PRO290B
• B-F: GLU234B, GLU244B, GLU247B, GLY237B, GLY237F, GLY240B, GLY240F, HIS287B, HIS287F, LEU243B, LEU243F, LEU251B, LYS238B, LYS238F, LYS291B, LYS291F, PHE288F, PHE289B, PHE289F, PRO290B, PRO290F, SER241B, SER241F, SER242B, SER242F, SER292B, SER292F, TYR239B, TYR239F
• B-G: ALA34G, ASP32G, HIS287B, LYS285B, PHE289B, PRO33G
• B-X: ALA213B, ALA269B, ALA3X, ARG220B, ASP4X, GLN274B, GLU214B, GLU221B, GLY215B, HIS219B, LYS272B, LYS273B, SER211B, SER218B, TYR216B, TYR217B, VAL212B, VAL2X
• C-D: ALA111C, ALA162C, ALA202D, ALA204D, ALA279D, ALA34C, ALA69C, ARG220D, ARG42C, ARG43C, ARG44C, ARG64C, ARG65C, ARG71C, ARG76C, ARG77C, ASN224D, ASN73C, ASP110C, ASP112C, ASP146C, ASP205D, ASP231D, ASP32C, ASP40C, ASP70C, ASP72C, ASP80C, CYS113C, CYS116C, CYS148C, CYS163C, CYS209D, CYS233D, CYS277D, CYS68C, GLN137C, GLN161C, GLN230D, GLN274D, GLU123C, GLU221D, GLU234D, GLU244D, GLU35C, GLU63C, GLY122C, GLY141C, GLY145C, GLY153C, GLY203D, GLY225D, GLY237D, GLY240D, GLY45C, GLY66C, GLY82C, HIS121C, HIS219D, HIS287D, HIS41C, ILE136C, ILE157C, ILE159C, ILE160C, ILE229D, ILE49C, LEU119C, LEU139C, LEU142C, LEU151C, LEU200D, LEU207D, LEU232D, LEU236D, LEU248D, LEU249D, LEU282D, LEU286D, LEU59C, LEU61C, LEU74C, LEU81C, LYS133C, LYS144C, LYS147C, LYS154C, LYS156C, LYS238D, LYS284D, LYS285D, LYS291D, LYS36C, LYS38C, MET208D, MET235D, MET281D, MET39C, PHE114C, PHE118C, PHE143C, PHE158C, PHE206D, PHE245D, PHE278D, PHE288D, PHE289D, PHE31C, PHE78C, PHE83C, PRO155C, PRO201D, PRO276D, PRO290D, PRO33C, PRO62C, SER120C, SER211D, SER218D, SER226D, SER241D, SER242D, SER280D, SER79C, THR140C, THR222D, THR246D, THR283D, THR60C, THR67C, THR75C, TRP227D, TYR210D, TYR216D, TYR217D, TYR228D, TYR239D, TYR37C, VAL115C, VAL117C, VAL152C, VAL212D, VAL223D, VAL252D
• C-E: ALA34C, ALA34E, ASP32C, ASP32E, ASP40C, ASP40E, LYS36C, LYS36E, LYS38C, MET39C, MET39E, PHE31C, PHE31E, PRO33C, PRO33E
• C-F: ALA34C, ASP32C, GLU35C, HIS287F, LYS285F, LYS291F, PHE289F, PHE31C, PRO290F, PRO33C, SER241F, SER242F, SER292F
• C-H: ARG76C, ARG77C, PRO290H
• C-Y: ALA162C, ALA3Y, ASP4Y, CYS163C, GLU123C, GLY122C, GLY124C, HIS121C, VAL2Y
• D-E: ALA34E, ASP32E, HIS287D, LYS285D, LYS291D, PHE289D, PHE31E, PRO290D, PRO33E, SER241D, SER242D
• D-F: HIS287D, LYS285D, LYS285F, PHE289D, PHE289F
• D-G: ARG44G, ASP40G, LYS238D, MET39G
• D-H: GLU244H, GLU247H, GLY237D, GLY237H, GLY240D, GLY240H, HIS287D, HIS287H, LEU243D, LEU243H, LYS238D, LYS238H, LYS291D, LYS291H, PHE288D, PHE288H, PHE289D, PHE289H, PRO290D, PRO290H, SER241D, SER241H, SER242D, SER242H, TYR239D, TYR239H
• D-Y: ALA213D, ALA269D, ALA3Y, ARG220D, ASP4Y, GLN274D, GLU214D, GLU221D, GLY215D, HIS219D, LYS272D, LYS273D, SER211D, SER218D, TYR216D, TYR217D, VAL212D, VAL2Y
• E-F: ALA111E, ALA162E, ALA202F, ALA204F, ALA279F, ALA34E, ALA69E, ARG220F, ARG42E, ARG43E, ARG44E, ARG64E, ARG65E, ARG71E, ARG76E, ARG77E, ASN224F, ASN51E, ASN73E, ASP110E, ASP112E, ASP146E, ASP205F, ASP231F, ASP32E, ASP40E, ASP70E, ASP72E, ASP80E, CYS113E, CYS116E, CYS148E, CYS163E, CYS209F, CYS233F, CYS277F, CYS68E, GLN137E, GLN161E, GLN230F, GLN274F, GLU123E, GLU221F, GLU234F, GLU244F, GLU35E, GLU63E, GLY122E, GLY141E, GLY145E, GLY153E, GLY203F, GLY225F, GLY237F, GLY240F, GLY45E, GLY66E, GLY82E, HIS121E, HIS219F, HIS287F, HIS41E, ILE136E, ILE157E, ILE159E, ILE160E, ILE229F, ILE49E, LEU119E, LEU139E, LEU142E, LEU151E, LEU207F, LEU232F, LEU236F, LEU243F, LEU248F, LEU249F, LEU282F, LEU286F, LEU59E, LEU61E, LEU74E, LEU81E, LYS144E, LYS147E, LYS154E, LYS156E, LYS238F, LYS284F, LYS285F, LYS291F, LYS36E, LYS38E, MET208F, MET235F, MET281F, MET39E, PHE114E, PHE118E, PHE143E, PHE158E, PHE206F, PHE245F, PHE278F, PHE288F, PHE289F, PHE31E, PHE56E, PHE78E, PHE83E, PRO155E, PRO276F, PRO290F, PRO33E, PRO62E, SER120E, SER211F, SER218F, SER226F, SER241F, SER242F, SER280F, SER292F, SER79E, THR140E, THR222F, THR246F, THR283F, THR60E, THR67E, THR75E, TRP227F, TYR210F, TYR216F, TYR217F, TYR228F, TYR239F, TYR37E, VAL115E, VAL117E, VAL152E, VAL212F, VAL223F, VAL252F
• E-H: ALA34E, ARG254H, ASP146E, ASP231H, ASP32E, GLN258H, GLU214H, GLU234H, GLU247H, GLU35E, GLY145E, GLY215H, LEU243H, LEU248H, LEU251H, LYS144E, LYS156E, LYS238H, LYS255H, LYS273H, LYS36E, MET235H, PHE143E, PHE31E, PRO33E, SER242H, THR250H, TYR216H, TYR239H, TYR37E, VAL152E, VAL252H, VAL256H, VAL275H
• F-G: ALA34G, ARG254F, ASN253F, ASP146G, ASP231F, ASP32G, GLN258F, GLU214F, GLU234F, GLU244F, GLU247F, GLU35G, GLY145G, GLY153G, GLY215F, LEU243F, LEU248F, LEU251F, LYS144G, LYS156G, LYS238F, LYS255F, LYS273F, LYS36G, MET235F, PHE143G, PHE31G, PRO33G, SER242F, SER257F, THR250F, TYR216F, TYR239F, TYR37G, VAL152G, VAL252F, VAL256F, VAL275F
• F-H: ALA202F, ALA202H, ALA204F, ALA204H, ALA213F, ALA213H, ALA279F, ALA279H, ARG254F, ARG254H, ASN253F, ASN253H, ASP205F, ASP205H, CYS277F, CYS277H, GLN258F, GLN258H, GLN274F, GLU214F, GLU214H, GLU244F, GLU244H, GLU247F, GLU247H, GLY203F, GLY203H, GLY215F, GLY215H, HIS287F, HIS287H, LEU207F, LEU207H, LEU243F, LEU243H, LEU248F, LEU248H, LEU249F, LEU249H, LEU251F, LEU251H, LEU282F, LEU282H, LEU286F, LEU286H, LYS255F, LYS255H, LYS273F, LYS273H, LYS284F, LYS284H, LYS285F, LYS285H, MET208F, MET208H, MET281F, MET281H, PHE206F, PHE206H, PHE278F, PHE278H, PRO276F, PRO276H, SER257F, SER257H, SER280F, SER280H, THR246F, THR246H, THR250F, THR250H, THR283F, THR283H, TYR210F, TYR210H, TYR216F, TYR216H, VAL212F, VAL212H, VAL252F, VAL252H, VAL256F, VAL256H, VAL275F, VAL275H
• F-Z: ALA202F, ASP4Z
• G-H: ALA111G, ALA162G, ALA202H, ALA204H, ALA279H, ALA34G, ALA69G, ARG220H, ARG42G, ARG43G, ARG44G, ARG64G, ARG65G, ARG71G, ARG76G, ARG77G, ASN224H, ASN73G, ASP110G, ASP112G, ASP146G, ASP205H, ASP231H, ASP32G, ASP40G, ASP70G, ASP72G, ASP80G, CYS113G, CYS116G, CYS148G, CYS163G, CYS209H, CYS233H, CYS277H, CYS68G, GLN137G, GLN161G, GLN230H, GLN274H, GLU123G, GLU221H, GLU234H, GLU244H, GLU35G, GLU63G, GLY122G, GLY141G, GLY145G, GLY153G, GLY203H, GLY225H, GLY237H, GLY240H, GLY45G, GLY66G, GLY82G, HIS121G, HIS219H, HIS287H, HIS41G, ILE136G, ILE157G, ILE159G, ILE160G, ILE229H, ILE49G, LEU119G, LEU139G, LEU142G, LEU151G, LEU207H, LEU232H, LEU236H, LEU248H, LEU249H, LEU282H, LEU286H, LEU59G, LEU61G, LEU74G, LEU81G, LYS144G, LYS147G, LYS154G, LYS156G, LYS238H, LYS284H, LYS285H, LYS291H, LYS36G, LYS38G, MET208H, MET235H, MET281H, MET39G, PHE114G, PHE118G, PHE143G, PHE158G, PHE206H, PHE245H, PHE278H, PHE288H, PHE289H, PHE78G, PHE83G, PRO155G, PRO276H, PRO290H, PRO33G, PRO62G, SER120G, SER211H, SER218H, SER226H, SER241H, SER242H, SER280H, SER79G, THR140G, THR222H, THR246H, THR283H, THR60G, THR67G, THR75G, TRP227H, TYR210H, TYR216H, TYR217H, TYR228H, TYR239H, TYR37G, VAL115G, VAL117G, VAL152G, VAL212H, VAL223H, VAL252H
• G-Z: ALA162G, ALA3Z, ASP4Z, CYS163G, GLU123G, GLY122G, GLY124G, HIS121G, VAL2Z
• H-Z: ALA213H, ALA3Z, ARG220H, ASP4Z, GLN274H, GLU214H, GLU221H, GLY215H, HIS219H, LYS272H, LYS273H, SER218H, TYR216H, TYR217H, VAL212H, VAL2Z