3RJM

caspase2 in complex with chdi ligand 33c

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: D-F
  • Int. Res.: 26
  • Norm. En. per Res.: -6.5469
• 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	-181.8936	-2.968	-792.677	-977.5385	188	30	20	28839	2	45	57
A-C	-41.1419	-30.59	-66.3962	-138.1281	41	5	2	2416	2	5	7
A-D	-56.4615	-22.7936	-76.7428	-155.9979	48	5	1	2893	1	14	9
A-E	0.0	0.0	-0.6681	-0.6681	9	0	0	123	0	2	3
B-C	-36.1933	-10.4398	-77.9077	-124.5408	48	3	1	3019	0	16	10
B-D	-64.4046	-61.2127	75.773	-49.8443	112	15	5	14964	9	40	50
B-E	-50.7202	-22.4067	-82.9797	-156.1066	26	6	2	2868	0	7	5
C-D	-184.236	-12.8435	-805.589	-1002.6685	188	32	19	29250	2	45	55
C-F	0.0	0.0	-0.7327	-0.7327	9	0	0	143	0	2	3
D-F	-54.6504	-23.1196	-92.4506	-170.2206	26	6	3	2947	0	7	5

Interface residues

• A-B: ALA108A, ALA117A, ALA138A, ALA154A, ALA222B, ALA228B, ALA229B, ALA242B, ALA244B, ALA251B, ALA257B, ALA26A, ARG156A, ARG162A, ARG210B, ARG214B, ARG231B, ARG235B, ARG250B, ARG281B, ARG28A, ARG294B, ARG32A, ARG34A, ARG54A, ASN137A, ASN139A, ASN145A, ASN232B, ASN42A, ASP103A, ASP136A, ASP158A, ASP161A, ASP165A, ASP216B, ASP253B, ASP269B, ASP58A, ASP60A, CYS105A, CYS140A, CYS14A, CYS155A, CYS219B, CYS223B, CYS252B, CYS282B, CYS289B, CYS293B, GLN10A, GLN129A, GLN133A, GLN144A, GLN153A, GLN166A, GLN20A, GLN245B, GLN24A, GLN30A, GLU115A, GLU130A, GLU159A, GLU17A, GLU241B, GLU249B, GLU271B, GLU278B, GLU284B, GLU287B, GLU52A, GLY113A, GLY116A, GLY157A, GLY163A, GLY220B, GLY226B, GLY236B, GLY272B, GLY301B, GLY56A, GLY57A, GLY72A, HIS112A, HIS22A, HIS255B, HIS280B, HIS295B, HIS302B, HIS61A, ILE106A, ILE118A, ILE152A, ILE218B, ILE240B, ILE267B, LEU109A, LEU110A, LEU128A, LEU134A, LEU143A, LEU211B, LEU224B, LEU243B, LEU25A, LEU260B, LEU292B, LEU296B, LEU298B, LEU29A, LEU64A, LEU67A, LEU70A, LEU71A, LEU9A, LYS12A, LYS146A, LYS148A, LYS225B, LYS234B, LYS268B, LYS283B, MET149A, MET209B, MET217B, MET230B, MET254B, MET259B, MET285B, PHE132A, PHE135A, PHE150A, PHE151A, PHE18A, PHE23A, PHE247B, PHE279B, PHE299B, PHE45A, PHE53A, PHE68A, PRO13A, PRO141A, PRO147A, PRO16A, PRO212B, PRO300B, PRO303B, SER104A, SER111A, SER215B, SER237B, SER248B, SER286B, SER290B, SER31A, SER55A, SER62A, THR15A, THR160A, THR213B, THR21A, THR227B, THR233B, THR277B, THR291B, THR63A, THR66A, TRP238B, TYR19A, TYR221B, TYR239B, TYR27A, TYR288B, TYR297B, TYR73A, VAL107A, VAL114A, VAL11A, VAL131A, VAL164A, VAL246B, VAL256B, VAL263B, VAL39A, VAL43A, VAL59A, VAL65A
• A-C: ALA138A, ALA138C, ARG100A, ARG100C, ARG156A, ARG156C, ASN137A, ASN137C, ASN139A, ASN139C, ASN145A, ASN145C, ASP136A, ASP136C, ASP161A, ASP161C, ASP165A, ASP165C, ASP168C, CYS140A, CYS140C, GLN129A, GLN129C, GLN144A, GLN144C, GLN166A, GLN166C, GLN167A, GLN167C, GLU115A, GLU115C, GLY163A, GLY163C, LEU143A, LEU143C, PRO141A, PRO141C, SER142A, SER142C, VAL164A, VAL164C
• A-D: ALA265D, ALA26A, ARG156A, ARG162A, ARG210D, ARG214D, ASN137A, ASN145A, ASN264D, ASP136A, ASP161A, ASP165A, ASP269D, CYS289D, GLN127A, GLN129A, GLN144A, GLN166A, GLN167A, GLU115A, GLU130A, GLU287D, GLY116A, GLY163A, GLY226D, LEU128A, LEU211D, LEU224D, LEU25A, LYS146A, LYS148A, LYS208D, LYS225D, LYS262D, LYS268D, LYS283D, MET209D, MET254D, MET285D, PHE132A, PRO212D, THR160A, THR213D, THR227D, THR291D, TYR27A, VAL164A, VAL261D
• A-E: ARG54A, CYS155A, GLU52A, GLY56A, HIS112A, PHE53A, SER55A, VAL402E, VAL404E
• B-C: ALA265B, ALA26C, ARG156C, ARG162C, ARG210B, ARG214B, ASN137C, ASN145C, ASN264B, ASP136C, ASP161C, ASP165C, CYS289B, GLN127C, GLN129C, GLN144C, GLN166C, GLN167C, GLU115C, GLU130C, GLU287B, GLY116C, GLY163C, GLY226B, LEU128C, LEU211B, LEU224B, LEU25C, LYS146C, LYS148C, LYS208B, LYS225B, LYS262B, LYS268B, LYS283B, MET209B, MET254B, MET285B, PHE132C, PRO207B, PRO212B, THR160C, THR213B, THR227B, THR291B, TYR27C, VAL164C, VAL261B
• B-D: ALA257B, ALA257D, ALA265B, ALA265D, ARG210B, ARG210D, ARG214B, ARG214D, ARG250B, ARG250D, ARG270B, ARG270D, ARG281B, ARG281D, ARG294B, ARG294D, ASN264B, ASN264D, ASP216B, ASP216D, ASP258B, ASP258D, ASP269B, ASP269D, CYS219B, CYS219D, CYS223B, CYS223D, CYS282B, CYS282D, CYS289B, CYS289D, CYS293B, CYS293D, GLU271B, GLU271D, GLU284B, GLU284D, GLU287B, GLU287D, GLY220D, GLY226D, GLY272D, HIS255B, HIS255D, HIS280B, HIS280D, HIS295B, HIS295D, ILE218B, ILE218D, ILE267B, ILE267D, LEU211B, LEU211D, LEU224B, LEU224D, LEU260B, LEU260D, LEU266B, LEU266D, LEU292B, LEU292D, LEU296B, LEU296D, LYS208B, LYS208D, LYS225B, LYS225D, LYS262B, LYS262D, LYS268B, LYS268D, LYS283B, LYS283D, MET209B, MET209D, MET217B, MET217D, MET254B, MET254D, MET259B, MET259D, MET285B, MET285D, PRO207B, PRO212B, PRO212D, SER215B, SER215D, SER286B, SER286D, SER290B, SER290D, THR213B, THR213D, THR227B, THR227D, THR291B, THR291D, TRP238B, TRP238D, TYR221B, TYR221D, TYR288B, TYR288D, TYR297B, TYR297D, VAL261B, VAL261D, VAL263B, VAL263D
• B-E: ALA228B, ALA229B, ALA274B, ARG231B, ARG235B, ARG270B, ARG281B, ASN232B, ASP403E, CYS282B, GLU271B, GLU284B, GLY236B, GLY272B, HIS280B, LYS234B, MET230B, PHE279B, PRO275B, SER237B, THR233B, THR277B, TRP238B, TYR273B, VAL402E, VAL404E
• C-D: ALA108C, ALA117C, ALA138C, ALA154C, ALA222D, ALA228D, ALA229D, ALA242D, ALA244D, ALA251D, ALA257D, ALA26C, ARG156C, ARG162C, ARG210D, ARG214D, ARG231D, ARG235D, ARG250D, ARG281D, ARG28C, ARG294D, ARG32C, ARG34C, ARG54C, ASN137C, ASN139C, ASN145C, ASN232D, ASN42C, ASP103C, ASP136C, ASP158C, ASP161C, ASP165C, ASP216D, ASP253D, ASP269D, ASP58C, ASP60C, CYS105C, CYS140C, CYS14C, CYS155C, CYS219D, CYS223D, CYS252D, CYS282D, CYS289D, CYS293D, GLN10C, GLN129C, GLN133C, GLN144C, GLN153C, GLN166C, GLN20C, GLN245D, GLN24C, GLN30C, GLU115C, GLU130C, GLU159C, GLU17C, GLU241D, GLU249D, GLU271D, GLU278D, GLU284D, GLU287D, GLU52C, GLY113C, GLY116C, GLY157C, GLY163C, GLY220D, GLY226D, GLY236D, GLY272D, GLY301D, GLY56C, GLY57C, GLY72C, HIS112C, HIS22C, HIS255D, HIS280D, HIS295D, HIS302D, HIS61C, ILE106C, ILE118C, ILE152C, ILE218D, ILE240D, ILE267D, LEU109C, LEU110C, LEU128C, LEU134C, LEU143C, LEU211D, LEU224D, LEU243D, LEU25C, LEU260D, LEU292D, LEU296D, LEU298D, LEU29C, LEU64C, LEU67C, LEU70C, LEU71C, LEU9C, LYS12C, LYS146C, LYS148C, LYS225D, LYS234D, LYS268D, LYS283D, MET149C, MET217D, MET230D, MET254D, MET259D, MET285D, PHE132C, PHE135C, PHE150C, PHE151C, PHE18C, PHE23C, PHE247D, PHE279D, PHE299D, PHE45C, PHE53C, PHE68C, PRO13C, PRO141C, PRO147C, PRO16C, PRO212D, PRO300D, PRO303D, PRO304D, SER104C, SER111C, SER215D, SER237D, SER248D, SER286D, SER290D, SER31C, SER55C, SER62C, THR15C, THR160C, THR213D, THR21C, THR227D, THR233D, THR277D, THR291D, THR63C, THR66C, TRP238D, TYR19C, TYR221D, TYR239D, TYR27C, TYR288D, TYR297D, TYR73C, VAL107C, VAL114C, VAL11C, VAL131C, VAL164C, VAL246D, VAL256D, VAL263D, VAL39C, VAL43C, VAL59C, VAL65C
• C-F: ARG54C, CYS155C, GLU52C, GLY56C, HIS112C, PHE53C, SER55C, VAL402F, VAL404F
• D-F: ALA228D, ALA229D, ALA274D, ARG231D, ARG235D, ARG270D, ARG281D, ASN232D, ASP403F, CYS282D, GLU271D, GLU284D, GLY236D, GLY272D, HIS280D, LYS234D, MET230D, PHE279D, PRO275D, SER237D, THR233D, THR277D, TRP238D, TYR273D, VAL402F, VAL404F