1MTN

bovine alpha-chymotrypsin:bpti crystallization

• Total interactions analyzed: 28
• Total true interactions: 16
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 42
  • Norm. En. per Res.: -4.1198
• Hub Node: B(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	-10.9221	0.0	696.52	685.5979	40	21	2	4653	0	0	0
A-C	-7.3061	0.0	-34.2448	-41.5509	23	5	1	1508	0	0	0
B-C	-295.727	-21.9785	-295.229	-612.9345	178	57	24	34214	1	20	14
B-D	-10.5416	6.6402	-100.392	-104.2933	50	4	2	3978	0	7	12
B-F	0.0	0.0	-10.7666	-10.7666	9	2	0	586	0	0	1
B-H	0.0	0.0	-0.686	-0.686	11	0	0	181	0	0	0
C-D	-47.2539	-2.015	-123.764	-173.0329	42	10	0	4476	0	3	2
C-H	-25.5831	4.8742	-75.4228	-96.1317	38	6	0	3445	0	8	14
D-F	0.0	0.0	-1.6783	-1.6783	9	0	0	243	0	0	0
D-G	0.0	3.3234	-72.4465	-69.1231	39	4	0	3356	0	9	13
D-H	-6.0882	40.7026	-37.1647	-2.5503	27	13	0	2164	0	6	9
E-F	-6.8582	0.0	577.484	570.6258	39	18	2	4600	0	0	0
E-G	0.0	0.0	-26.5231	-26.5231	23	5	1	1636	0	0	0
F-G	-322.2318	-31.2493	-192.401	-545.8821	179	67	23	34138	2	20	14
F-H	-7.9035	6.3127	-87.6242	-89.215	46	4	2	3883	0	7	10
G-H	-33.8292	-1.0728	-125.266	-160.168	44	11	0	4592	0	3	2

Interface residues

• A-B: ALA120B, ALA22B, ALA5A, ASN48B, CYS122B, CYS136B, CYS1A, GLN116B, GLN7A, GLU20B, GLU21B, GLY19B, GLY25B, GLY2A, ILE47B, ILE6A, LEU10A, LEU123B, LEU46B, PHE114B, PRO24B, PRO28B, PRO4A, PRO8A, SER115B, SER119B, SER11A, SER26B, THR117B, THR135B, THR138B, THR139B, TRP27B, TRP29B, VAL118B, VAL121B, VAL137B, VAL23B, VAL3A, VAL9A
• A-C: ALA158C, ALA206C, ASN204C, CYS1A, CYS201C, GLN157C, GLN7A, GLY205C, GLY2A, LEU10A, LEU160C, LEU209C, LYS202C, LYS203C, PRO4A, PRO8A, SER11A, SER159C, THR208C, TRP207C, VAL200C, VAL3A, VAL9A
• B-C: ALA120B, ALA126B, ALA131B, ALA132B, ALA149C, ALA158C, ALA179C, ALA183C, ALA206C, ALA229C, ALA22B, ALA233C, ALA243C, ALA244C, ALA55B, ALA56B, ARG145B, ARG154C, ARG230C, ASN100B, ASN101B, ASN150C, ASN165C, ASN167C, ASN18B, ASN204C, ASN236C, ASN245C, ASN48B, ASN50B, ASN91B, ASN95B, ASP102B, ASP128B, ASP129B, ASP153C, ASP178C, ASP194C, ASP72B, CYS122B, CYS136B, CYS182C, CYS191C, CYS201C, CYS220C, CYS42B, CYS58B, GLN156C, GLN157C, GLN239C, GLN240C, GLN30B, GLN73B, GLU20B, GLU21B, GLU70B, GLU78B, GLY133B, GLY140B, GLY142B, GLY184C, GLY187C, GLY193C, GLY196C, GLY197C, GLY19B, GLY211C, GLY216C, GLY226C, GLY25B, GLY43B, GLY44B, GLY74B, HIS40B, HIS57B, ILE103B, ILE16B, ILE176C, ILE181C, ILE212C, ILE47B, ILE99B, LEU105B, LEU106B, LEU123B, LEU143B, LEU155C, LEU160C, LEU162C, LEU163C, LEU199C, LEU209C, LEU234C, LEU242C, LEU33B, LEU46B, LEU97B, LYS107B, LYS175C, LYS177C, LYS202C, LYS203C, LYS87B, LYS90B, LYS93B, MET180C, MET192C, PHE130B, PHE39B, PHE41B, PHE71B, PHE89B, PRO124B, PRO152C, PRO161C, PRO198C, PRO24B, PRO28B, SER125B, SER127B, SER159C, SER164C, SER186C, SER189C, SER190C, SER195C, SER214C, SER217C, SER218C, SER221C, SER26B, SER32B, SER45B, SER75B, SER92B, THR104B, THR134B, THR135B, THR138B, THR139B, THR144B, THR151C, THR166C, THR174C, THR208C, THR219C, THR222C, THR232C, THR241C, THR54B, THR98B, TRP141B, TRP207C, TRP215C, TRP237C, TRP27B, TRP29B, TRP51B, TYR146B, TYR228C, TYR94B, VAL121B, VAL137B, VAL17B, VAL188C, VAL200C, VAL210C, VAL213C, VAL227C, VAL231C, VAL235C, VAL238C, VAL23B, VAL31B, VAL52B, VAL53B, VAL60B, VAL88B
• B-D: ALA316D, ALA340D, ALA55B, ALA56B, ARG317D, ARG320D, ARG339D, ASN95B, ASP102B, ASP35B, CYS314D, CYS338D, CYS42B, CYS58B, GLN34B, GLN73B, GLY142B, GLY312D, GLY336D, GLY337D, GLY38B, GLY43B, GLY59B, HIS40B, HIS57B, ILE16B, ILE318D, ILE319D, ILE99B, LEU143B, LEU97B, LYS315D, LYS346D, PHE39B, PHE41B, PRO313D, SER32B, SER96B, THR311D, THR37B, THR61B, THR98B, TRP141B, TYR146B, TYR310D, TYR335D, TYR94B, VAL17B, VAL334D, VAL60B
• B-F: ASN95B, ASN95F, LEU97B, LEU97F, SER96B, SER96F, THR98F, TYR94B, TYR94F
• B-H: ALA340H, ARG339H, ARG342H, CYS338H, GLY337H, ILE99B, LEU97B, LYS341H, LYS346H, THR98B, TYR335H
• C-D: ALA149C, ALA316D, ARG317D, ARG339D, ASN150C, ASP194C, CYS191C, CYS220C, CYS314D, CYS338D, GLY193C, GLY196C, GLY197C, GLY216C, GLY226C, GLY312D, GLY336D, GLY337D, ILE318D, LYS175C, LYS315D, MET192C, PRO152C, PRO313D, SER189C, SER190C, SER195C, SER214C, SER217C, SER218C, SER221C, THR151C, THR219C, THR224C, THR311D, TRP172C, TRP215C, TYR310D, TYR335D, VAL213C, VAL227C, VAL334D
• C-H: ALA340H, ARG301H, ARG320H, ARG342H, ARG353H, ASN343H, ASN344H, ASP303H, ASP350H, CYS305H, CYS351H, CYS355H, GLU349H, GLY173C, GLY216C, GLY356H, ILE176C, LYS169C, LYS170C, LYS175C, LYS177C, LYS341H, LYS346H, MET352H, PHE304H, PHE345H, PRO225C, PRO302H, SER217C, SER218C, SER347H, THR174C, THR219C, THR224C, THR354H, TRP172C, TRP215C, TYR171C
• D-F: ALA340D, ARG339D, ARG342D, CYS338D, ILE99F, LEU97F, LYS341D, THR98F, TYR335D
• D-G: ALA340D, ALA348D, ARG301D, ARG342D, ARG353D, ASN343D, ASN344D, ASP303D, ASP350D, CYS305D, CYS351D, CYS355D, GLU349D, GLY173G, GLY216G, GLY356D, ILE176G, LYS169G, LYS170G, LYS175G, LYS177G, LYS341D, LYS346D, MET352D, PHE304D, PHE345D, PRO225G, PRO302D, SER217G, SER218G, SER223G, SER347D, THR174G, THR219G, THR224G, THR354D, TRP172G, TRP215G, TYR171G
• D-H: ALA340D, ALA340H, ARG339D, ARG339H, ARG342D, ARG342H, ASN343D, ASN343H, ASN344D, ASN344H, CYS314D, CYS314H, CYS338D, CYS338H, GLU307D, GLU307H, GLY312D, GLY312H, LYS341D, LYS341H, PHE304D, PHE304H, PRO313D, PRO313H, TYR310D, TYR310H, TYR335D
• E-F: ALA120F, ALA22F, ALA5E, ASN48F, CYS122F, CYS136F, CYS1E, GLN116F, GLN7E, GLU20F, GLU21F, GLY25F, GLY2E, ILE47F, ILE6E, LEU10E, LEU123F, LEU46F, PHE114F, PRO24F, PRO28F, PRO4E, PRO8E, SER115F, SER119F, SER11E, SER26F, THR117F, THR135F, THR138F, THR139F, TRP27F, TRP29F, VAL118F, VAL121F, VAL137F, VAL23F, VAL3E, VAL9E
• E-G: ALA158G, ALA206G, ASN204G, CYS1E, GLN157G, GLN7E, GLY205G, GLY2E, LEU10E, LEU155G, LEU160G, LEU209G, LYS202G, LYS203G, PRO4E, PRO8E, SER11E, SER159G, THR208G, TRP207G, VAL200G, VAL3E, VAL9E
• F-G: ALA120F, ALA126F, ALA131F, ALA132F, ALA149G, ALA158G, ALA179G, ALA183G, ALA206G, ALA229G, ALA22F, ALA233G, ALA243G, ALA244G, ALA55F, ALA56F, ARG145F, ARG154G, ARG230G, ASN100F, ASN101F, ASN150G, ASN165G, ASN167G, ASN18F, ASN204G, ASN236G, ASN245G, ASN48F, ASN50F, ASN91F, ASN95F, ASP102F, ASP128F, ASP129F, ASP153G, ASP178G, ASP194G, ASP72F, CYS122F, CYS136F, CYS182G, CYS191G, CYS201G, CYS220G, CYS42F, CYS58F, GLN156G, GLN157G, GLN239G, GLN240G, GLN30F, GLN73F, GLU20F, GLU21F, GLU70F, GLU78F, GLY133F, GLY140F, GLY142F, GLY184G, GLY187G, GLY193G, GLY196G, GLY197G, GLY19F, GLY205G, GLY211G, GLY216G, GLY226G, GLY25F, GLY43F, GLY44F, GLY74F, HIS40F, HIS57F, ILE103F, ILE16F, ILE176G, ILE181G, ILE212G, ILE47F, ILE99F, LEU105F, LEU106F, LEU123F, LEU143F, LEU155G, LEU160G, LEU162G, LEU163G, LEU199G, LEU209G, LEU234G, LEU242G, LEU33F, LEU46F, LEU97F, LYS107F, LYS175G, LYS177G, LYS202G, LYS203G, LYS87F, LYS90F, LYS93F, MET180G, MET192G, PHE130F, PHE39F, PHE41F, PHE71F, PHE89F, PRO124F, PRO152G, PRO161G, PRO198G, PRO24F, PRO28F, SER125F, SER127F, SER159G, SER164G, SER186G, SER189G, SER190G, SER195G, SER214G, SER217G, SER218G, SER221G, SER26F, SER32F, SER45F, SER75F, SER92F, THR104F, THR134F, THR135F, THR138F, THR139F, THR144F, THR151G, THR166G, THR174G, THR208G, THR219G, THR222G, THR232G, THR241G, THR54F, THR98F, TRP141F, TRP207G, TRP215G, TRP237G, TRP27F, TRP29F, TRP51F, TYR146F, TYR228G, TYR94F, VAL121F, VAL137F, VAL17F, VAL188G, VAL200G, VAL210G, VAL213G, VAL227G, VAL231G, VAL235G, VAL238G, VAL23F, VAL31F, VAL52F, VAL53F, VAL60F, VAL88F
• F-H: ALA316H, ALA340H, ALA55F, ALA56F, ARG317H, ARG320H, ARG339H, ASN95F, ASP102F, ASP35F, CYS314H, CYS338H, CYS42F, CYS58F, GLN34F, GLN73F, GLY142F, GLY312H, GLY336H, GLY337H, GLY38F, GLY43F, GLY59F, HIS40F, HIS57F, ILE16F, ILE318H, ILE319H, ILE99F, LEU143F, LEU97F, LYS315H, PHE39F, PHE41F, PRO313H, SER96F, THR311H, THR37F, THR98F, TRP141F, TYR146F, TYR335H, TYR94F, VAL17F, VAL334H, VAL60F
• G-H: ALA149G, ALA316H, ARG317H, ARG339H, ASN150G, ASP194G, CYS191G, CYS220G, CYS314H, CYS338H, GLY193G, GLY196G, GLY197G, GLY216G, GLY226G, GLY312H, GLY336H, GLY337H, ILE318H, LYS175G, LYS315H, MET192G, PRO152G, PRO225G, PRO313H, SER189G, SER190G, SER195G, SER214G, SER217G, SER218G, SER221G, THR151G, THR219G, THR224G, THR311H, TRP172G, TRP215G, TYR228G, TYR310H, TYR335H, VAL213G, VAL227G, VAL334H