2GMT

three-dimensional structure of chymotrypsin inactivated with (2s) n- acetyl-l-alanyl-l-phenylalanyl-chloroethyl ketone: implications for the mechanism of inactivation of serine proteases by chloroketones

• Total interactions analyzed: 3
• Total true interactions: 3
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 177
  • Norm. En. per Res.: -3.4196
• Hub Node: A(2)

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	-14.0334	0.0	-99.2754	-113.3088	38	12	3	4162	0	0	0
A-C	-17.4469	0.0	-33.2367	-50.6836	20	2	1	1443	0	0	0
B-C	-256.6071	-53.5259	-295.13	-605.263	177	53	26	34089	3	20	17

Interface residues

• A-B: ALA120B, ALA22B, ALA5A, ASN48B, CYS122B, CYS136B, CYS1A, GLN116B, GLN7A, GLU20B, GLU21B, GLY25B, GLY2A, ILE47B, ILE6A, LEU10A, LEU123B, LEU46B, PHE114B, PRO124B, PRO24B, PRO28B, PRO4A, PRO8A, SER115B, SER119B, SER26B, THR117B, THR135B, THR139B, TRP27B, TRP29B, VAL118B, VAL121B, VAL137B, VAL23B, VAL3A, VAL9A
• A-C: ALA158C, ALA206C, ASN204C, CYS1A, GLN157C, GLN7A, GLY205C, GLY2A, LEU10A, LEU209C, LYS202C, LYS203C, PRO4A, PRO8A, SER159C, THR208C, TRP207C, VAL200C, VAL3A, VAL9A
• B-C: ALA120B, ALA126B, ALA131B, ALA132B, ALA158C, ALA179C, ALA183C, ALA206C, ALA229C, ALA22B, ALA233C, ALA243C, ALA244C, ALA55B, ALA56B, ARG145B, ARG154C, ARG230C, ASN100B, ASN101B, ASN165C, ASN167C, ASN18B, ASN204C, ASN236C, ASN245C, ASN48B, ASN50B, ASN91B, ASN95B, ASP102B, ASP128B, ASP129B, ASP153C, ASP178C, ASP194C, ASP72B, CYS122B, CYS136B, CYS168C, 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