1P2M

structural consequences of accommodation of four non- cognate amino-acid residues in the s1 pocket of bovine trypsin and chymotrypsin

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 73
  • Norm. En. per Res.: -3.5555
• 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	-67.4879	5.7554	-197.818	-259.5505	73	11	3	7260	0	8	10
A-D	0.0	4.0599	-62.7168	-58.6569	37	0	2	2508	0	8	8
B-C	-5.4709	-4.3841	-73.5409	-83.3959	39	3	2	2719	2	8	8
B-D	0.0	0.0	-72.4421	-72.4421	48	1	2	3804	0	4	3
C-D	-54.6123	5.8377	-191.997	-240.7717	72	13	3	7215	0	8	10

Interface residues

• A-B: ALA149A, ALA16B, ALA40B, ALA55A, ALA56A, ARG17B, ARG20B, ARG39B, ASN150A, ASN95A, ASP102A, ASP194A, ASP35A, CYS14B, CYS191A, CYS220A, CYS38B, CYS42A, CYS58A, GLN34A, GLN73A, GLY12B, GLY142A, GLY15B, GLY193A, GLY196A, GLY197A, GLY216A, GLY36B, GLY37B, GLY38A, GLY43A, GLY59A, HIS40A, HIS57A, ILE18B, ILE19B, ILE99A, LEU143A, LEU33A, LEU97A, LYS175A, LYS46B, MET192A, PHE33B, PHE39A, PHE41A, PRO13B, PRO152A, SER190A, SER195A, SER214A, SER217A, SER218A, SER32A, SER96A, THR11B, THR151A, THR219A, THR37A, THR61A, THR98A, TRP141A, TRP172A, TRP215A, TYR10B, TYR146A, TYR35B, TYR94A, VAL213A, VAL227A, VAL34B, VAL60A
• A-D: ALA149A, ALA25D, ALA27D, ALA48D, ALA58D, ARG1D, ARG53D, ASN150A, ASN24D, ASP153A, ASP35A, ASP50D, CYS30D, CYS51D, CYS55D, GLN31D, GLN73A, GLU49D, GLY28D, GLY38A, GLY56D, GLY57D, GLY74A, HIS40A, LEU143A, LEU29D, LEU52D, LYS26D, LYS36A, LYS82A, PHE39A, SER63A, SER76A, THR151A, THR37A, THR54D, TYR23D
• B-C: ALA149C, ALA25B, ALA27B, ALA48B, ALA58B, ARG145C, ARG1B, ARG53B, ASN150C, ASN24B, ASP153C, ASP35C, ASP50B, CYS30B, CYS51B, CYS55B, GLN31B, GLN73C, GLU49B, GLY28B, GLY38C, GLY56B, GLY57B, GLY74C, HIS40C, LEU143C, LEU29B, LEU52B, LYS26B, LYS36C, LYS82C, PHE39C, SER47B, SER63C, SER76C, THR151C, THR37C, THR54B, TYR23B
• B-D: ALA25B, ALA25D, ALA27B, ALA27D, ALA48B, ALA48D, ARG17B, ARG17D, ARG20B, ARG20D, ASN24B, ASN24D, CYS30B, CYS30D, GLN31B, GLN31D, GLU49B, GLU49D, GLY28B, GLY28D, GLY56B, GLY56D, GLY57B, GLY57D, ILE18B, ILE18D, ILE19B, ILE19D, LEU29B, LEU29D, LEU52B, LEU52D, PHE22B, PHE22D, PHE33B, PHE33D, SER47B, SER47D, THR32B, THR32D, TYR21B, TYR21D, TYR23B, TYR23D, TYR35B, TYR35D, VAL34B, VAL34D
• C-D: ALA149C, ALA16D, ALA40D, ALA55C, ALA56C, ARG17D, ARG20D, ARG39D, ASN150C, ASN95C, ASP102C, ASP194C, ASP35C, CYS14D, CYS191C, CYS220C, CYS38D, CYS42C, CYS58C, GLN34C, GLN73C, GLY12D, GLY142C, GLY15D, GLY193C, GLY196C, GLY197C, GLY216C, GLY36D, GLY37D, GLY38C, GLY43C, GLY59C, HIS40C, HIS57C, ILE18D, ILE19D, ILE99C, LEU143C, LEU33C, LEU97C, LYS175C, LYS46D, MET192C, PHE33D, PHE39C, PHE41C, PRO13D, PRO152C, SER190C, SER195C, SER214C, SER217C, SER218C, SER96C, THR11D, THR151C, THR219C, THR37C, THR61C, THR98C, TRP141C, TRP172C, TRP215C, TYR10D, TYR146C, TYR35D, TYR94C, VAL213C, VAL227C, VAL34D, VAL60C