3P33

insulin fibrillation is the janus face of induced fit. a chiral clamp stabilizes the native state at the expense of activity

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: F-H
  • Int. Res.: 59
  • Norm. En. per Res.: -4.2607
• 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	0.0	-5.2061	1315.42	1310.2139	50	20	8	6103	0	3	2
A-D	0.0	0.0	-6.2746	-6.2746	10	0	0	291	0	0	1
B-C	0.0	0.0	-1.305	-1.305	9	0	0	158	0	0	1
B-D	-48.7823	2.7283	-198.188	-244.242	60	11	7	6793	0	8	6
C-D	-8.5129	-24.8385	1365.93	1332.5786	49	21	7	5831	2	4	2
C-F	0.0	0.0	-3.693	-3.693	11	0	0	276	0	2	0
D-E	0.0	0.0	-6.527	-6.527	11	0	0	365	0	2	0
D-F	0.0	0.0	-2.4242	-2.4242	8	0	0	203	0	0	1
E-F	-11.2297	-22.4549	1335.45	1301.7654	49	23	8	6460	1	4	2
E-H	0.0	0.0	-8.7547	-8.7547	12	0	0	363	0	0	0
F-G	0.0	0.0	-0.8332	-0.8332	10	0	0	126	0	0	1
F-H	-57.0034	5.834	-200.214	-251.3834	59	14	8	6943	0	8	6
G-H	-17.2141	-18.077	1348.44	1313.149	50	21	8	6268	1	3	2

Interface residues

• A-B: ALA14B, ARG22B, ASN18A, ASN21A, ASN3B, CYS11A, CYS19B, CYS20A, CYS6A, CYS7A, CYS7B, GLN15A, GLN4B, GLN5A, GLU13B, GLU17A, GLU21B, GLU4A, GLY1A, GLY20B, GLY23B, GLY8B, HIS10B, HIS5B, ILE10A, ILE2A, LEU11B, LEU13A, LEU15B, LEU16A, LEU17B, LEU6B, LYS29B, PHE1B, PHE24B, PHE25B, PRO28B, SER12A, SER9A, SER9B, THR27B, THR30B, THR8A, TYR14A, TYR16B, TYR19A, TYR26B, VAL12B, VAL18B, VAL3A
• A-D: ASN21A, CYS20A, CYS7A, ILE2A, PHE25D, PRO28D, THR27D, TYR16D, TYR26D, VAL3A
• B-C: ASN21C, ILE2C, LYS29B, PHE25B, PRO28B, THR27B, TYR16B, TYR26B, VAL3C
• B-D: ALA14B, ALA14D, ARG22B, ARG22D, ASN3B, ASN3D, CYS19B, CYS19D, CYS7B, CYS7D, GLN4B, GLN4D, GLU13B, GLU13D, GLU21B, GLU21D, GLY20B, GLY20D, GLY23B, GLY23D, GLY8B, GLY8D, HIS10B, HIS10D, HIS5B, HIS5D, LEU11B, LEU11D, LEU15B, LEU15D, LEU17B, LEU17D, LEU6B, LEU6D, LYS29B, LYS29D, PHE1B, PHE1D, PHE24B, PHE24D, PHE25B, PHE25D, PRO28B, PRO28D, SER9B, SER9D, THR27B, THR27D, THR30B, THR30D, TYR16B, TYR16D, TYR26B, TYR26D, VAL12B, VAL12D, VAL18B, VAL18D, VAL2B, VAL2D
• C-D: ALA14D, ARG22D, ASN18C, ASN21C, ASN3D, CYS11C, CYS19D, CYS20C, CYS6C, CYS7C, CYS7D, GLN15C, GLN4D, GLN5C, GLU13D, GLU17C, GLU21D, GLU4C, GLY1C, GLY20D, GLY23D, GLY8D, HIS10D, HIS5D, ILE10C, ILE2C, LEU11D, LEU13C, LEU15D, LEU16C, LEU17D, LEU6D, LYS29D, PHE24D, PHE25D, PRO28D, SER12C, SER9C, SER9D, THR27D, THR30D, THR8C, TYR14C, TYR16D, TYR19C, TYR26D, VAL12D, VAL18D, VAL3C
• C-F: ASN3F, CYS7C, GLN4F, GLU4C, ILE10C, LYS29F, PHE1F, SER9C, THR30F, THR8C, VAL2F
• D-E: ASN3D, CYS7E, GLN4D, GLN5E, GLU4E, GLY1E, PHE1D, SER9E, THR30D, THR8E, VAL2D
• D-F: ASN3D, ASN3F, CYS7D, GLN4D, GLN4F, PHE1F, THR30F, VAL2F
• E-F: ALA14F, ARG22F, ASN18E, ASN21E, ASN3F, CYS11E, CYS19F, CYS20E, CYS6E, CYS7E, CYS7F, GLN15E, GLN4F, GLN5E, GLU13F, GLU17E, GLU21F, GLU4E, GLY1E, GLY20F, GLY23F, GLY8F, HIS10F, HIS5F, ILE10E, ILE2E, LEU11F, LEU13E, LEU15F, LEU16E, LEU17F, LEU6F, LYS29F, PHE24F, PHE25F, PRO28F, SER12E, SER9E, SER9F, THR27F, THR30F, THR8E, TYR14E, TYR16F, TYR19E, TYR26F, VAL12F, VAL18F, VAL3E
• E-H: ASN21E, CYS20E, CYS7E, ILE2E, LYS29H, PHE24H, PHE25H, PRO28H, THR27H, TYR16H, TYR26H, VAL3E
• F-G: ASN21G, CYS20G, ILE2G, PHE24F, PHE25F, PRO28F, THR27F, TYR16F, TYR26F, VAL3G
• F-H: ALA14F, ALA14H, ARG22F, ARG22H, ASN3F, ASN3H, CYS19F, CYS19H, CYS7F, CYS7H, GLN4F, GLN4H, GLU13F, GLU13H, GLU21F, GLU21H, GLY20F, GLY20H, GLY23F, GLY23H, GLY8F, GLY8H, HIS10F, HIS10H, HIS5F, HIS5H, LEU11F, LEU11H, LEU15F, LEU15H, LEU17F, LEU17H, LEU6F, LEU6H, LYS29F, LYS29H, PHE1H, PHE24F, PHE24H, PHE25F, PHE25H, PRO28F, PRO28H, SER9F, SER9H, THR27F, THR27H, THR30F, THR30H, TYR16F, TYR16H, TYR26F, TYR26H, VAL12F, VAL12H, VAL18F, VAL18H, VAL2F, VAL2H
• G-H: ALA14H, ARG22H, ASN18G, ASN21G, ASN3H, CYS11G, CYS19H, CYS20G, CYS6G, CYS7G, CYS7H, GLN15G, GLN4H, GLN5G, GLU13H, GLU17G, GLU21H, GLU4G, GLY1G, GLY20H, GLY23H, GLY8H, HIS10H, HIS5H, ILE10G, ILE2G, LEU11H, LEU13G, LEU15H, LEU16G, LEU17H, LEU6H, LYS29H, PHE1H, PHE24H, PHE25H, PRO28H, SER12G, SER9G, SER9H, THR27H, THR30H, THR8G, TYR14G, TYR16H, TYR19G, TYR26H, VAL12H, VAL18H, VAL3G