2F9N

crystal structure of the recombinant human alpha i tryptase mutant k192q/d216g in complex with leupeptin

• Total interactions analyzed: 28
• Total true interactions: 14
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 48
  • Norm. En. per Res.: -4.1464
• 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	-2.4982	-45.2384	-140.892	-188.6286	50	5	1	5079	2	14	8
A-D	-61.8164	0.0	-275.214	-337.0304	101	23	17	11914	0	14	4
A-E	-7.8856	0.0	-44.4675	-52.3531	33	1	0	1853	0	0	0
A-H	0.0	0.0	-12.5071	-12.5071	7	4	3	750	0	0	0
B-C	-52.3636	0.0	-284.301	-336.6646	104	13	16	11965	1	14	4
B-F	-6.3314	0.0	-43.975	-50.3064	32	0	0	1779	0	0	0
B-G	0.0	0.0	-14.6963	-14.6963	8	8	2	757	0	0	0
C-D	-10.6456	-65.9819	-122.399	-199.0266	48	4	1	4887	6	13	9
C-F	0.0	0.0	-4.3498	-4.3498	8	5	3	757	0	0	0
C-G	-8.3774	0.0	-43.7325	-52.1099	32	1	0	1832	0	0	0
D-E	0.0	0.0	-10.9578	-10.9578	7	8	2	755	0	0	0
D-H	-6.4729	0.0	-44.2664	-50.7393	31	0	0	1784	0	0	0
E-H	0.0	0.0	-0.2876	-0.2876	4	0	0	59	0	0	0
F-G	0.0	0.0	-0.3583	-0.3583	4	0	0	67	0	0	0

Interface residues

• A-B: ARG24A, ARG24B, ARG34A, ARG34B, ARG37A, ARG37B, ASP143B, ASP145A, ASP145B, ASP147A, ASP147B, ASP37A, ASP37B, ASP80A, ASP80B, GLN71A, GLN71B, GLN79A, GLN79B, GLU149A, GLU149B, GLU70A, HIS40A, HIS40B, HIS72A, HIS72B, LEU151A, LEU151B, LEU73A, LEU73B, LYS156B, MET39A, MET39B, PHE153A, PHE153B, PRO150A, PRO150B, PRO152A, PRO152B, PRO154A, TRP38A, TRP38B, TYR37A, TYR37B, TYR74A, TYR74B, TYR75A, TYR75B, VAL144A, VAL144B
• A-D: ALA101A, ALA101D, ALA104A, ALA104D, ALA173A, ALA173D, ALA56A, ALA56D, ARG174A, ARG174D, ARG177A, ARG177D, ARG224A, ARG224D, ARG87A, ARG87D, ASP173A, ASP173D, ASP60A, ASP60D, CYS58A, GLN192A, GLN192D, GLN221A, GLN221D, GLN93A, GLN93D, GLN98A, GLN98D, GLU217A, GLU217D, GLY100A, GLY100D, GLY173A, GLY173D, GLY216A, GLY216D, GLY219A, GLY219D, GLY60A, GLY60D, HIS173A, HIS173D, HIS57A, HIS57D, HIS91A, HIS91D, ILE175A, ILE175D, ILE176A, ILE176D, ILE227A, ILE227D, ILE88A, ILE88D, ILE89A, ILE89D, ILE96A, ILE96D, ILE97A, ILE97D, LEU106A, LEU173A, LEU173D, LEU61A, LEU61D, LEU64D, LYS60A, LYS60D, MET180A, MET180D, PHE94A, PHE94D, PRO60A, PRO60D, PRO92A, PRO92D, SER214A, SER214D, THR173A, THR173D, THR99A, THR99D, TRP215A, TRP215D, TRP237D, TYR172A, TYR172D, TYR173A, TYR173D, TYR95A, TYR95D, VAL173A, VAL173D, VAL59A, VAL59D, VAL60A, VAL60D, VAL85A, VAL90A, VAL90D
• A-E: ALA55A, ALA56A, ARG224A, ASN146A, ASP102A, ASP194A, CYS191A, CYS220A, CYS58A, GLN192A, GLN98A, GLU217A, GLY100A, GLY193A, GLY196A, GLY216A, GLY219A, GLY60A, HIS57A, ILE227A, ILE96A, ILE97A, LEU302E, LEU303E, PHE94A, PRO60A, SER195A, SER214A, THR99A, TRP215A, TYR172A, TYR95A, VAL213A
• A-H: GLN98A, HIS57A, ILE96A, ILE97A, LEU302H, LEU303H, PRO60A
• B-C: ALA101B, ALA101C, ALA104B, ALA104C, ALA173B, ALA173C, ALA56B, ALA56C, ARG174B, ARG174C, ARG177B, ARG177C, ARG224B, ARG224C, ARG87B, ARG87C, ASP173B, ASP173C, ASP60B, ASP60C, CYS58C, GLN192B, GLN192C, GLN221B, GLN221C, GLN93B, GLN93C, GLN98B, GLN98C, GLU217B, GLU217C, GLY100B, GLY100C, GLY173B, GLY173C, GLY216B, GLY216C, GLY219B, GLY219C, GLY60B, GLY60C, HIS173B, HIS173C, HIS57B, HIS57C, HIS91B, HIS91C, ILE175B, ILE175C, ILE176B, ILE176C, ILE227B, ILE227C, ILE88B, ILE88C, ILE89B, ILE89C, ILE96B, ILE96C, ILE97B, ILE97C, LEU105C, LEU106B, LEU106C, LEU173B, LEU173C, LEU61B, LEU61C, LEU64B, LYS60B, LYS60C, MET180B, MET180C, PHE94B, PHE94C, PRO60B, PRO60C, PRO92B, PRO92C, SER214B, SER214C, THR173B, THR173C, THR99B, THR99C, TRP215B, TRP215C, TRP237B, TRP237C, TYR172B, TYR172C, TYR173B, TYR173C, TYR95B, TYR95C, VAL173B, VAL173C, VAL59B, VAL59C, VAL60B, VAL60C, VAL85C, VAL90B, VAL90C
• B-F: ALA55B, ALA56B, ARG224B, ASP102B, ASP194B, CYS191B, CYS220B, CYS58B, GLN192B, GLN98B, GLU217B, GLY100B, GLY193B, GLY196B, GLY216B, GLY219B, GLY60B, HIS57B, ILE227B, ILE96B, ILE97B, LEU302F, LEU303F, PHE94B, PRO60B, SER195B, SER214B, THR99B, TRP215B, TYR172B, TYR95B, VAL213B
• B-G: GLN98B, HIS57B, ILE96B, ILE97B, LEU302G, LEU303G, PHE94B, PRO60B
• C-D: ARG24C, ARG24D, ARG34C, ARG34D, ARG37C, ARG37D, ASN146C, ASP143D, ASP145C, ASP145D, ASP147C, ASP147D, ASP37C, ASP37D, ASP80C, ASP80D, GLN71D, GLN79C, GLN79D, GLU149C, GLU149D, HIS40C, HIS40D, HIS72C, HIS72D, LEU151C, LEU151D, LEU73C, LEU73D, MET39C, MET39D, PHE153C, PHE153D, PRO150C, PRO150D, PRO152C, PRO152D, PRO154C, TRP38C, TRP38D, TYR37C, TYR37D, TYR74C, TYR74D, TYR75C, TYR75D, VAL144C, VAL144D
• C-F: GLN98C, HIS57C, ILE96C, ILE97C, LEU302F, LEU303F, PHE94C, PRO60C
• C-G: ALA55C, ALA56C, ARG224C, ASN146C, ASP102C, ASP194C, CYS191C, CYS220C, CYS58C, GLN192C, GLN98C, GLU217C, GLY100C, GLY193C, GLY196C, GLY216C, GLY219C, GLY60C, HIS57C, ILE227C, ILE96C, ILE97C, LEU302G, LEU303G, PHE94C, SER195C, SER214C, THR99C, TRP215C, TYR172C, TYR95C, VAL213C
• D-E: GLN98D, HIS57D, ILE96D, ILE97D, LEU302E, LEU303E, PRO60D
• D-H: ALA55D, ALA56D, ARG224D, ASN146D, ASP102D, ASP194D, CYS191D, CYS220D, CYS58D, GLN192D, GLN98D, GLU217D, GLY193D, GLY216D, GLY219D, GLY60D, HIS57D, ILE227D, ILE96D, ILE97D, LEU302H, LEU303H, PHE94D, PRO60D, SER195D, SER214D, THR99D, TRP215D, TYR172D, TYR95D, VAL213D
• E-H: LEU302E, LEU302H, LEU303E, LEU303H
• F-G: LEU302F, LEU302G, LEU303F, LEU303G