3R5J

crystal structure of active caspase-2 bound with ac-advad-cho

• Total interactions analyzed: 15
• Total true interactions: 10
• Strongest Interaction:
  • Chains: B-E
  • Int. Res.: 29
  • Norm. En. per Res.: -6.3305
• 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	-197.7888	-33.8795	-800.134	-1031.8023	187	30	20	28636	2	46	56
A-C	-29.2208	0.0	-65.4483	-94.6691	40	4	2	2480	0	2	8
A-D	-59.4215	-21.6279	-73.9441	-154.9935	48	5	1	2856	1	14	10
A-E	0.0	0.0	-3.7371	-3.7371	19	0	0	290	0	2	3
B-C	-66.0881	-18.5893	-86.8476	-171.525	42	7	1	2887	1	14	9
B-D	-57.8111	-53.231	30.9952	-80.0469	114	17	3	15186	8	39	50
B-E	-55.2507	-22.1511	-106.182	-183.5838	29	5	5	3283	0	7	5
C-D	-187.8805	-35.1096	-814.079	-1037.0691	189	29	18	29085	2	45	58
C-F	0.0	0.0	-4.5908	-4.5908	20	0	0	336	0	2	4
D-F	-47.6654	-22.3364	-101.955	-171.9568	29	5	5	3293	0	7	5

Interface residues

• A-B: ALA191A, ALA273A, ALA282A, ALA303A, ALA319A, ALA369B, ALA375B, ALA376B, ALA389B, ALA391B, ALA398B, ALA404B, ARG193A, ARG197A, ARG199A, ARG219A, ARG321A, ARG327A, ARG357B, ARG361B, ARG378B, ARG382B, ARG397B, ARG428B, ARG441B, ASN302A, ASN304A, ASN310A, ASN379B, ASP223A, ASP225A, ASP268A, ASP301A, ASP323A, ASP326A, ASP330A, ASP363B, ASP400B, CYS179A, CYS270A, CYS305A, CYS320A, CYS366B, CYS370B, CYS399B, CYS429B, CYS436B, CYS440B, GLN175A, GLN185A, GLN189A, GLN195A, GLN294A, GLN298A, GLN309A, GLN318A, GLN331A, GLN392B, GLU182A, GLU217A, GLU280A, GLU295A, GLU324A, GLU388B, GLU396B, GLU418B, GLU425B, GLU431B, GLU434B, GLY221A, GLY222A, GLY237A, GLY278A, GLY281A, GLY322A, GLY328A, GLY367B, GLY373B, GLY383B, GLY419B, GLY448B, HIS187A, HIS226A, HIS277A, HIS402B, HIS427B, HIS442B, HIS449B, ILE271A, ILE283A, ILE317A, ILE365B, ILE387B, ILE414B, LEU190A, LEU194A, LEU229A, LEU232A, LEU235A, LEU236A, LEU274A, LEU275A, LEU293A, LEU299A, LEU308A, LEU358B, LEU371B, LEU390B, LEU407B, LEU439B, LEU443B, LEU445B, LYS177A, LYS311A, LYS313A, LYS372B, LYS381B, LYS415B, LYS430B, MET174A, MET314A, MET356B, MET364B, MET377B, MET401B, MET406B, MET432B, PHE183A, PHE188A, PHE210A, PHE218A, PHE233A, PHE297A, PHE300A, PHE315A, PHE316A, PHE394B, PHE426B, PHE446B, PRO178A, PRO181A, PRO306A, PRO312A, PRO359B, PRO447B, PRO450B, PRO451B, SER196A, SER206A, SER220A, SER227A, SER269A, SER276A, SER362B, SER384B, SER395B, SER433B, SER437B, THR180A, THR186A, THR228A, THR231A, THR325A, THR360B, THR374B, THR380B, THR438B, TRP385B, TYR184A, TYR192A, TYR238A, TYR368B, TYR386B, TYR435B, TYR444B, VAL176A, VAL204A, VAL208A, VAL224A, VAL230A, VAL272A, VAL279A, VAL296A, VAL329A, VAL393B, VAL403B, VAL410B
• A-C: ALA303A, ALA303C, ARG265A, ARG265C, ARG321A, ARG321C, ASN302A, ASN302C, ASN304A, ASN304C, ASN310A, ASN310C, ASP301A, ASP301C, ASP326A, ASP326C, ASP330A, ASP330C, CYS305A, CYS305C, GLN294A, GLN294C, GLN309A, GLN309C, GLN331A, GLN331C, GLN332A, GLN332C, GLU280A, GLU280C, GLY328A, GLY328C, LEU308A, LEU308C, PRO306A, PRO306C, SER307A, SER307C, VAL329A, VAL329C
• A-D: ALA191A, ALA412D, ARG321A, ARG327A, ARG357D, ARG361D, ARG397D, ASN302A, ASN310A, ASN411D, ASP301A, ASP326A, ASP330A, ASP416D, CYS436D, GLN292A, GLN294A, GLN309A, GLN331A, GLN332A, GLU280A, GLU295A, GLU434D, GLY281A, GLY328A, GLY373D, LEU190A, LEU293A, LEU358D, LEU371D, LYS311A, LYS313A, LYS355D, LYS372D, LYS409D, LYS415D, LYS430D, MET356D, MET401D, MET432D, PHE297A, PRO359D, THR325A, THR360D, THR438D, TYR192A, VAL329A, VAL408D
• A-E: ALA319A, ALA402E, ALA405E, ARG219A, ASP323A, ASP326A, CYS320A, GLN318A, GLU217A, GLU324A, GLY221A, GLY278A, GLY322A, HIS277A, PHE218A, SER220A, SER276A, THR325A, VAL404E
• B-C: ALA191C, ALA412B, ARG321C, ARG327C, ARG357B, ARG361B, ASN302C, ASN310C, ASN411B, ASP301C, ASP326C, ASP330C, CYS436B, GLN294C, GLN309C, GLN331C, GLN332C, GLY328C, GLY373B, LEU190C, LEU358B, LEU371B, LYS311C, LYS313C, LYS355B, LYS372B, LYS409B, LYS415B, LYS430B, MET356B, MET401B, MET432B, PHE297C, PRO359B, SER362B, THR325C, THR360B, THR374B, THR438B, TYR192C, VAL329C, VAL408B
• B-D: ALA404B, ALA404D, ALA412B, ALA412D, ARG357B, ARG357D, ARG361B, ARG361D, ARG397B, ARG397D, ARG417B, ARG417D, ARG428B, ARG428D, ARG441B, ARG441D, ASN411B, ASN411D, ASP363B, ASP363D, ASP405B, ASP405D, ASP416B, ASP416D, CYS366B, CYS366D, CYS370B, CYS370D, CYS429B, CYS429D, CYS436B, CYS436D, CYS440B, CYS440D, GLU418B, GLU418D, GLU431B, GLU431D, GLU434B, GLU434D, GLY367B, GLY367D, GLY373B, GLY373D, GLY419B, GLY419D, HIS402B, HIS402D, HIS427B, HIS427D, HIS442B, HIS442D, ILE365B, ILE365D, ILE414B, ILE414D, LEU358B, LEU358D, LEU371B, LEU371D, LEU407B, LEU407D, LEU413B, LEU413D, LEU439B, LEU439D, LEU443B, LEU443D, LYS355B, LYS355D, LYS372B, LYS372D, LYS409B, LYS409D, LYS415B, LYS415D, LYS430B, LYS430D, MET356B, MET356D, MET364B, MET364D, MET401B, MET401D, MET406B, MET406D, MET432B, MET432D, PRO359B, PRO359D, SER362B, SER362D, SER433B, SER433D, SER437B, SER437D, THR360B, THR360D, THR374B, THR374D, THR438B, THR438D, TRP385B, TRP385D, TYR368B, TYR368D, TYR435B, TYR435D, TYR444B, TYR444D, VAL408B, VAL408D, VAL410B, VAL410D
• B-E: ALA375B, ALA376B, ALA402E, ALA405E, ALA421B, ARG378B, ARG382B, ARG417B, ARG428B, ASN379B, ASP403E, CYS370B, CYS429B, GLU418B, GLU431B, GLY383B, GLY419B, HIS427B, LYS381B, MET377B, PHE426B, PRO422B, SER384B, THR374B, THR380B, THR424B, TRP385B, TYR420B, VAL404E
• C-D: ALA191C, ALA273C, ALA282C, ALA303C, ALA319C, ALA369D, ALA375D, ALA376D, ALA389D, ALA391D, ALA398D, ALA404D, ARG193C, ARG197C, ARG199C, ARG219C, ARG321C, ARG327C, ARG357D, ARG361D, ARG378D, ARG382D, ARG397D, ARG428D, ARG441D, ASN207C, ASN302C, ASN304C, ASN310C, ASN379D, ASP223C, ASP225C, ASP268C, ASP301C, ASP323C, ASP326C, ASP330C, ASP363D, ASP400D, ASP416D, CYS179C, CYS270C, CYS305C, CYS320C, CYS366D, CYS370D, CYS399D, CYS429D, CYS436D, CYS440D, GLN175C, GLN185C, GLN189C, GLN195C, GLN294C, GLN298C, GLN309C, GLN318C, GLN331C, GLN392D, GLU182C, GLU217C, GLU280C, GLU295C, GLU324C, GLU388D, GLU396D, GLU418D, GLU425D, GLU431D, GLU434D, GLY221C, GLY222C, GLY237C, GLY278C, GLY281C, GLY322C, GLY328C, GLY367D, GLY373D, GLY383D, GLY419D, GLY448D, HIS187C, HIS226C, HIS277C, HIS402D, HIS427D, HIS442D, HIS449D, ILE271C, ILE283C, ILE317C, ILE365D, ILE387D, ILE414D, LEU190C, LEU194C, LEU216C, LEU229C, LEU232C, LEU235C, LEU236C, LEU274C, LEU275C, LEU293C, LEU299C, LEU308C, LEU358D, LEU371D, LEU390D, LEU407D, LEU439D, LEU443D, LEU445D, LYS177C, LYS311C, LYS313C, LYS372D, LYS381D, LYS415D, LYS430D, MET174C, MET314C, MET364D, MET377D, MET401D, MET406D, MET432D, PHE183C, PHE188C, PHE210C, PHE218C, PHE233C, PHE297C, PHE300C, PHE315C, PHE316C, PHE394D, PHE426D, PHE446D, PRO178C, PRO181C, PRO306C, PRO312C, PRO359D, PRO447D, PRO450D, PRO451D, SER196C, SER220C, SER227C, SER269C, SER276C, SER362D, SER384D, SER395D, SER433D, SER437D, THR180C, THR186C, THR228C, THR231C, THR325C, THR360D, THR374D, THR380D, THR424D, THR438D, TRP385D, TYR184C, TYR192C, TYR238C, TYR368D, TYR386D, TYR435D, TYR444D, VAL176C, VAL204C, VAL208C, VAL224C, VAL230C, VAL272C, VAL279C, VAL296C, VAL329C, VAL393D, VAL403D, VAL410D
• C-F: ALA319C, ALA402F, ALA405F, ARG219C, ARG321C, ASP323C, ASP326C, CYS320C, GLN318C, GLU217C, GLU324C, GLY221C, GLY278C, GLY322C, HIS277C, PHE218C, SER220C, SER276C, THR325C, VAL404F
• D-F: ALA375D, ALA376D, ALA402F, ALA405F, ALA421D, ARG378D, ARG382D, ARG417D, ARG428D, ASN379D, ASP403F, CYS429D, GLU418D, GLU425D, GLU431D, GLY383D, GLY419D, HIS427D, LYS381D, MET377D, PHE426D, PRO422D, SER384D, THR374D, THR380D, THR424D, TRP385D, TYR420D, VAL404F