2QLB

crystal structure of caspase-7 with inhibitor ac-esmd-cho

• Total interactions analyzed: 21
• Total true interactions: 14
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 163
  • Norm. En. per Res.: -5.5554
• Hub Node: A(5)

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	-199.7812	-19.4281	-686.321	-905.5303	163	27	13	24323	1	41	27
A-C	-4.3524	10.836	-54.4776	-47.994	37	1	2	2558	3	19	11
A-D	-42.4688	14.0291	-94.4921	-122.9318	41	2	2	2991	1	9	9
A-E	0.0	0.0	-5.5791	-5.5791	19	0	0	356	0	3	2
A-G	-6.4987	0.0	-5.1849	-11.6836	5	1	0	139	0	0	0
B-C	-44.0439	12.9032	-81.9865	-113.1272	42	5	2	3001	1	8	9
B-D	-70.328	-47.0774	-351.257	-468.6624	108	12	7	14597	3	32	38
B-E	-48.5777	-8.3005	-86.0558	-142.934	29	5	0	2847	0	7	4
B-G	0.0	-13.4246	-40.2171	-53.6417	21	2	0	1349	0	3	5
C-D	-174.5617	-16.9242	-688.299	-879.7849	161	28	15	24429	1	42	28
C-F	0.0	0.0	-5.6723	-5.6723	17	0	0	381	0	3	3
C-G	0.0	0.0	-5.3006	-5.3006	5	0	0	138	0	0	0
D-F	-39.043	-6.98	-95.0124	-141.0353	28	4	0	2828	0	7	4
D-G	0.0	-9.6694	-40.3662	-50.0356	18	0	0	1185	1	6	7

Interface residues

• A-B: ALA135A, ALA138A, ALA164A, ALA185A, ALA217B, ALA222B, ALA94A, ALA96A, ARG102A, ARG167A, ARG170A, ARG187A, ARG233B, ARG237B, ARG271B, ARG87A, ASN148A, ASN61A, ASN63A, ASN88A, ASP169A, ASP192A, ASP193A, ASP218B, ASP255B, ASP91A, ASP93A, CYS100A, CYS136A, CYS139A, CYS171A, CYS186A, CYS246B, CYS290B, GLN184A, GLN196A, GLN243B, GLN287B, GLN303B, GLN59A, GLU146A, GLU147A, GLU176A, GLU190A, GLU216B, GLU250B, GLU251B, GLU257B, GLU274B, GLU284B, GLU298B, GLU95A, GLY105A, GLY145A, GLY168A, GLY188A, GLY194A, GLY228B, GLY236B, GLY238B, GLY253B, GLY85A, GLY89A, HIS144A, HIS165A, HIS252B, HIS281B, HIS283B, ILE140A, ILE150A, ILE159A, ILE183A, ILE195A, ILE213B, ILE248B, ILE258B, ILE261B, ILE288B, LEU104A, LEU123A, LEU141A, LEU142A, LEU162A, LEU174A, LEU175A, LEU180A, LEU191A, LEU220B, LEU245B, LEU249B, LEU262B, LEU295B, LEU299B, LEU67A, LEU97A, LYS160A, LYS172A, LYS177A, LYS179A, LYS212B, LYS254B, LYS285B, LYS286B, LYS297B, LYS76A, LYS92A, LYS99A, MET294B, MET62A, MET84A, PHE101A, PHE106A, PHE137A, PHE166A, PHE181A, PHE182A, PHE219B, PHE221B, PHE241B, PHE282B, PHE301B, PHE64A, PHE78A, PHE98A, PRO178A, PRO214B, PRO227B, PRO235B, PRO280B, PRO289B, SER103A, SER143A, SER224B, SER231B, SER234B, SER239B, SER247B, SER275B, SER293B, SER302B, THR163A, THR189A, THR225B, THR296B, THR57A, THR90A, TRP232B, TRP240B, TYR223B, TYR229B, TYR230B, TYR300B, TYR58A, TYR60A, VAL149A, VAL215B, VAL226B, VAL242B, VAL265B, VAL269B, VAL291B, VAL292B, VAL86A
• A-C: ARG167A, ARG170A, ARG467C, ARG470C, ASN148A, ASN448C, ASP169A, ASP192A, ASP193A, ASP469C, ASP492C, ASP493C, CYS171A, CYS471C, GLN196A, GLN496C, GLU147A, GLU176A, GLU190A, GLU447C, GLU476C, GLU490C, GLY168A, GLY194A, GLY468C, GLY494C, ILE195A, ILE495C, LEU175A, LEU191A, LEU475C, LEU491C, LYS160A, LYS172A, LYS179A, LYS460C, LYS472C
• A-D: ALA517D, ARG167A, ARG170A, ARG187A, ARG564D, ARG568D, ARG571D, ASN148A, ASP192A, ASP193A, ASP567D, GLN196A, GLN560D, GLN59A, GLU176A, GLU190A, GLU516D, GLU551D, GLY194A, GLY528D, HIS552D, ILE195A, ILE513D, ILE548D, LEU175A, LEU191A, LEU556D, LYS160A, LYS177A, LYS512D, MET594D, PRO514D, PRO527D, THR563D, THR57A, TYR529D, TYR58A, TYR60A, VAL515D, VAL526D, VAL592D
• A-E: ALA185A, ARG187A, ARG87A, ASN88A, CYS186A, GLN184A, GLU190A, GLY145A, GLY188A, GLY85A, GLY89A, HIS144A, LEU191A, MET704E, MET84A, SER143A, SER703E, THR189A, VAL86A
• A-G: GLN59A, GLN810G, GLY811G, HIS812G, TYR58A
• B-C: ALA217B, ARG264B, ARG268B, ARG271B, ARG467C, ARG470C, ARG487C, ASN266B, ASN448C, ASP267B, ASP492C, ASP493C, GLN260B, GLN359C, GLN496C, GLU216B, GLU251B, GLU476C, GLU490C, GLY228B, GLY494C, HIS252B, ILE213B, ILE248B, ILE288B, ILE495C, LEU256B, LEU475C, LEU491C, LYS212B, LYS460C, MET294B, PRO214B, PRO227B, THR263B, THR357C, TYR229B, TYR358C, TYR360C, VAL215B, VAL226B, VAL292B
• B-D: ALA217B, ALA270B, ALA517D, ALA570D, ARG264B, ARG268B, ARG271B, ARG564D, ARG568D, ARG571D, ASN266B, ASN566D, ASP218B, ASP267B, ASP518D, ASP567D, CYS290B, CYS590D, GLN260B, GLN287B, GLN560D, GLN587D, GLU216B, GLU257B, GLU274B, GLU284B, GLU298B, GLU516D, GLU557D, GLU574D, GLU584D, GLU598D, GLY228B, HIS272B, HIS283B, HIS572D, HIS583D, ILE213B, ILE258B, ILE261B, ILE288B, ILE513D, ILE558D, ILE588D, LEU220B, LEU256B, LEU262B, LEU295B, LEU299B, LEU520D, LEU556D, LEU562D, LEU595D, LEU599D, LYS212B, LYS285B, LYS286B, LYS297B, LYS512D, LYS585D, LYS586D, LYS597D, MET259B, MET294B, MET559D, MET594D, PHE219B, PHE221B, PHE273B, PHE519D, PHE521D, PHE573D, PRO214B, PRO227B, PRO289B, PRO514D, PRO527D, PRO589D, SER275B, SER293B, SER575D, SER593D, THR225B, THR263B, THR296B, THR525D, THR563D, THR596D, TRP240B, TRP540D, TYR223B, TYR229B, TYR300B, TYR523D, TYR529D, TYR600D, VAL215B, VAL226B, VAL265B, VAL269B, VAL291B, VAL292B, VAL515D, VAL526D, VAL565D, VAL569D, VAL591D, VAL592D
• B-E: ARG233B, ARG237B, ASP278B, ASP279B, GLN243B, GLN276B, GLN287B, GLU274B, GLU284B, GLU702E, GLY236B, GLY238B, HIS281B, HIS283B, LYS285B, MET704E, PHE273B, PHE282B, PRO235B, SER231B, SER234B, SER239B, SER275B, SER277B, SER703E, TRP232B, TRP240B, TYR229B, TYR230B
• B-G: ASP255B, GLN260B, GLN303B, GLN810G, GLU257B, GLU298B, GLU814G, GLY253B, GLY811G, GLY813G, HIS252B, HIS812G, ILE258B, ILE261B, LEU256B, LEU299B, LYS254B, MET259B, PHE301B, SER302B, TYR300B
• C-D: ALA394C, ALA396C, ALA435C, ALA438C, ALA464C, ALA485C, ALA517D, ALA522D, ARG387C, ARG402C, ARG467C, ARG470C, ARG487C, ARG533D, ARG537D, ARG571D, ASN361C, ASN363C, ASN388C, ASN448C, ASP391C, ASP393C, ASP469C, ASP492C, ASP493C, ASP518D, ASP555D, CYS400C, CYS436C, CYS439C, CYS471C, CYS486C, CYS546D, CYS590D, GLN359C, GLN484C, GLN496C, GLN543D, GLN587D, GLN603D, GLU395C, GLU446C, GLU447C, GLU476C, GLU490C, GLU516D, GLU550D, GLU551D, GLU557D, GLU574D, GLU584D, GLU598D, GLY385C, GLY389C, GLY405C, GLY445C, GLY468C, GLY488C, GLY494C, GLY528D, GLY536D, GLY538D, GLY553D, HIS444C, HIS465C, HIS552D, HIS581D, HIS583D, ILE440C, ILE450C, ILE459C, ILE483C, ILE495C, ILE513D, ILE548D, ILE558D, ILE561D, ILE588D, LEU367C, LEU397C, LEU404C, LEU441C, LEU442C, LEU462C, LEU474C, LEU475C, LEU480C, LEU491C, LEU520D, LEU545D, LEU549D, LEU562D, LEU595D, LEU599D, LYS376C, LYS392C, LYS399C, LYS460C, LYS472C, LYS477C, LYS479C, LYS512D, LYS554D, LYS585D, LYS586D, LYS597D, MET362C, MET384C, MET594D, PHE364C, PHE378C, PHE398C, PHE401C, PHE406C, PHE437C, PHE466C, PHE481C, PHE482C, PHE519D, PHE521D, PHE541D, PHE582D, PHE601D, PRO478C, PRO514D, PRO527D, PRO535D, PRO580D, PRO589D, SER403C, SER443C, SER524D, SER531D, SER534D, SER539D, SER547D, SER575D, SER593D, SER602D, THR357C, THR390C, THR463C, THR489C, THR525D, THR596D, TRP532D, TRP540D, TYR358C, TYR360C, TYR523D, TYR529D, TYR530D, TYR600D, VAL386C, VAL449C, VAL515D, VAL526D, VAL542D, VAL565D, VAL591D, VAL592D
• C-F: ALA485C, ARG387C, ARG487C, ASN388C, CYS486C, GLN484C, GLU490C, GLY385C, GLY445C, GLY488C, HIS444C, LEU491C, MET804F, SER443C, SER803F, THR489C, VAL386C
• C-G: GLN359C, GLU814G, GLY813G, HIS812G, MET362C
• D-F: ARG533D, ARG537D, ASP578D, GLN543D, GLN576D, GLN587D, GLU574D, GLU584D, GLU802F, GLY536D, GLY538D, HIS581D, HIS583D, LYS585D, MET804F, PHE573D, PHE582D, PRO535D, SER531D, SER534D, SER539D, SER575D, SER577D, SER803F, TRP532D, TRP540D, TYR529D, TYR530D
• D-G: ASP555D, GLN560D, GLN603D, GLN810G, GLU557D, GLU598D, GLU814G, GLY811G, GLY813G, HIS812G, ILE558D, LEU556D, LEU599D, LYS554D, MET559D, PHE601D, SER602D, TYR600D