3BG4

the crystal structure of guamerin in complex with chymotrypsin and the development of an elastase-specific inhibitor

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: C-D
  • Int. Res.: 48
  • Norm. En. per Res.: -4.5242
• 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	-10.2186	0.0	643.741	633.5224	40	12	2	4555	0	0	0
A-C	-13.1442	0.0	-28.3261	-41.4703	23	4	1	1621	0	0	0
B-C	-232.377	-37.3941	-187.034	-456.8051	179	46	26	34677	4	20	17
B-D	-8.9977	0.0	-70.8615	-79.8592	45	2	3	2967	0	2	3
C-D	-51.4022	0.0	-165.758	-217.1602	48	7	0	5577	0	1	1

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, 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, GLN34B, 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: ALA55B, ALA56B, ARG34D, ASN41D, ASN95B, ASP102B, ASP35B, CYS35D, CYS39D, CYS42B, CYS54D, CYS56D, CYS58B, GLU51D, GLY142B, GLY38B, GLY43B, GLY59B, HIS40B, HIS57B, ILE16B, ILE33D, ILE37D, ILE99B, LEU143B, LEU33B, LEU97B, MET36D, PHE38D, PHE39B, PHE41B, PHE43D, PRO19D, PRO40D, PRO53D, SER96B, THR31D, THR37B, THR55D, THR98B, TRP141B, TYR146B, TYR52D, TYR94B, VAL60B
• C-D: ALA149C, ALA32D, ARG34D, ASN150C, ASP194C, CYS191C, CYS220C, CYS35D, CYS39D, CYS54D, GLU51D, GLY193C, GLY196C, GLY197C, GLY216C, GLY226C, GLY42D, ILE176C, ILE33D, ILE37D, LEU24D, LYS175C, MET192C, MET36D, PHE38D, PHE43D, PRO152C, PRO225C, PRO40D, PRO53D, SER189C, SER190C, SER195C, SER214C, SER217C, SER218C, SER221C, THR151C, THR219C, THR224C, THR31D, TRP172C, TRP215C, TYR171C, TYR228C, VAL213C, VAL227C, VAL22D