3IR0

crystal structure of human insulin complexed with cu+2 metal ion

• Total interactions analyzed: 276
• Total true interactions: 36
• Strongest Interaction:
  • Chains: P-S
  • Int. Res.: 6
  • Norm. En. per Res.: -5.842
• Hub Node: O(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	-81.0303	-21.2475	1348.82	1246.5422	50	28	9	8877	1	4	1
A-D	0.0	0.0	-7.8997	-7.8997	14	0	0	411	0	0	1
B-C	0.0	0.0	-10.2444	-10.2444	12	0	0	346	0	0	1
B-D	-47.8992	10.9575	-185.447	-222.3887	46	13	6	6502	0	5	4
C-D	-23.5518	-14.1264	1183.43	1145.7518	49	16	9	8066	0	3	1
E-F	-56.1013	-21.3286	1352.69	1275.2602	50	29	9	8562	1	4	2
E-H	0.0	0.0	-2.9868	-2.9868	11	0	0	228	0	0	1
F-G	0.0	0.0	-8.7684	-8.7684	11	1	0	311	0	0	1
F-H	-48.1358	12.1532	-182.37	-218.3526	46	12	6	6349	0	4	4
G-H	-24.9851	-18.597	1386.87	1343.2879	49	16	9	7964	1	3	1
I-J	-89.2237	-17.2381	1526.46	1419.9982	50	27	11	8944	0	4	0
I-L	0.0	0.0	-5.748	-5.748	16	3	0	412	0	1	1
J-K	0.0	0.0	-3.7629	-3.7629	13	0	0	258	0	0	1
J-L	-44.9644	23.3359	-179.969	-201.5975	45	8	7	6305	0	5	4
K-L	-33.6943	-14.062	1423.65	1375.8937	50	17	9	7775	0	3	2
M-N	-96.4704	-19.881	1361.6	1245.2485	50	25	10	8997	0	4	0
M-P	0.0	0.0	-8.2342	-8.2342	16	2	0	459	0	1	1
N-O	0.0	0.0	-3.6069	-3.6069	13	0	0	253	0	0	1
N-P	-45.6959	20.3808	-181.756	-207.0712	46	8	7	6415	0	5	4
N-R	0.0	2.4826	-0.4177	2.0649	6	0	0	83	0	1	1
O-P	-27.7975	-13.0886	1422.97	1382.0839	49	15	10	7875	0	3	2
O-R	0.0	0.0	-0.3499	-0.3499	7	0	0	81	0	0	1
O-S	0.0	-8.2103	-8.8659	-17.0762	8	0	0	429	0	1	0
O-U	0.0	0.0	-1.6343	-1.6343	4	0	0	130	0	1	1
P-R	0.0	0.0	-0.0442	-0.0442	8	0	0	26	0	2	0
P-S	-24.9063	0.6962	-10.8419	-35.052	6	2	0	310	0	0	1
R-S	-33.8614	-17.5889	388.954	337.5037	50	35	10	8528	0	4	2
R-U	0.0	0.0	-6.0911	-6.0911	13	0	0	346	0	0	1
S-T	-6.0013	0.0	-7.145	-13.1464	11	2	0	339	0	0	1
S-U	-46.1191	16.6768	-180.358	-209.8003	46	17	7	6541	0	4	4
T-U	-33.898	-25.4646	894.251	834.8884	49	19	7	7765	1	3	1
V-W	-74.2746	-4.3902	520.98	442.3152	50	24	10	9428	0	4	2
V-Y	0.0	0.0	-1.0185	-1.0185	14	3	0	411	0	0	1
W-X	-2.8107	0.0	-5.2045	-8.0152	11	0	0	314	0	0	1
W-Y	-44.4577	25.3865	-189.901	-208.9722	45	8	7	6502	0	5	4
X-Y	-34.9029	-15.6695	1523.96	1473.3876	50	23	7	7644	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, THR27B, THR30B, THR8A, TYR14A, TYR16B, TYR19A, TYR26B, VAL12B, VAL18B, VAL2B, VAL3A
• A-D: ASN21A, CYS20A, GLU21D, GLY20D, GLY23D, LYS29D, PHE24D, PHE25D, PRO28D, THR27D, THR30D, TYR16D, TYR26D, VAL3A
• B-C: ASN21C, CYS20C, GLU21B, PHE24B, PHE25B, PRO28B, THR27B, THR30B, TYR16B, TYR19C, TYR26B, VAL3C
• B-D: ALA14B, ALA14D, ARG22B, ARG22D, CYS19B, CYS19D, CYS7B, CYS7D, GLU13B, GLU13D, GLU21B, GLU21D, GLY20B, GLY20D, GLY23B, GLY23D, GLY8B, GLY8D, HIS10B, HIS10D, LEU11B, LEU11D, LEU15B, LEU15D, LEU17B, LEU17D, LYS29B, LYS29D, PHE24B, PHE24D, PHE25B, PHE25D, PRO28B, PRO28D, SER9B, SER9D, THR27B, THR27D, THR30B, THR30D, TYR16B, TYR16D, TYR26B, TYR26D, VAL12B, VAL12D
• 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, THR27D, THR30D, THR8C, TYR14C, TYR16D, TYR19C, TYR26D, VAL12D, VAL18D, VAL2D, VAL3C
• 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, PHE1F, PHE24F, PHE25F, PRO28F, SER12E, SER9E, THR27F, THR30F, THR8E, TYR14E, TYR16F, TYR19E, TYR26F, VAL12F, VAL18F, VAL2F, VAL3E
• E-H: ASN21E, CYS20E, GLU21H, GLY23H, LYS29H, PHE25H, PRO28H, THR27H, TYR16H, TYR26H, VAL3E
• F-G: ASN21G, CYS20G, GLU21F, PHE24F, PHE25F, PRO28F, THR27F, TYR16F, TYR19G, TYR26F, VAL3G
• F-H: ALA14F, ALA14H, ARG22F, ARG22H, CYS19F, CYS19H, CYS7F, CYS7H, GLU13F, GLU13H, GLU21F, GLU21H, GLY20F, GLY20H, GLY23F, GLY23H, GLY8F, GLY8H, HIS10F, HIS10H, LEU11F, LEU11H, LEU15F, LEU15H, LEU17F, LEU17H, LYS29F, LYS29H, PHE24F, PHE24H, PHE25F, PHE25H, PRO28F, PRO28H, SER9F, SER9H, THR27F, THR27H, THR30F, THR30H, TYR16F, TYR16H, TYR26F, TYR26H, VAL12F, VAL12H
• 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, PHE24H, PHE25H, PRO28H, SER12G, SER9G, THR27H, THR30H, THR8G, TYR14G, TYR16H, TYR19G, TYR26H, VAL12H, VAL18H, VAL2H, VAL3G
• I-J: ALA14J, ARG22J, ASN18I, ASN21I, ASN3J, CYS11I, CYS19J, CYS20I, CYS6I, CYS7I, CYS7J, GLN15I, GLN4J, GLN5I, GLU13J, GLU17I, GLU21J, GLU4I, GLY1I, GLY20J, GLY23J, GLY8J, HIS10J, HIS5J, ILE10I, ILE2I, LEU11J, LEU13I, LEU15J, LEU16I, LEU17J, LEU6J, LYS29J, PHE1J, PHE24J, PHE25J, PRO28J, SER12I, SER9I, THR27J, THR30J, THR8I, TYR14I, TYR16J, TYR19I, TYR26J, VAL12J, VAL18J, VAL2J, VAL3I
• I-L: ASN21I, CYS20I, GLU21L, GLU4I, GLY20L, GLY23L, LYS29L, PHE24L, PHE25L, PRO28L, THR27L, THR30L, TYR16L, TYR19I, TYR26L, VAL3I
• J-K: ASN21K, CYS20K, GLU21J, GLY23J, ILE2K, PHE24J, PHE25J, PRO28J, THR27J, THR30J, TYR19K, TYR26J, VAL3K
• J-L: ALA14L, ARG22J, ARG22L, CYS19J, CYS19L, CYS7J, CYS7L, GLU13J, GLU13L, GLU21J, GLU21L, GLY20J, GLY20L, GLY23J, GLY23L, GLY8J, GLY8L, HIS10J, HIS10L, LEU11J, LEU11L, LEU15J, LEU15L, LEU17J, LEU17L, LYS29J, LYS29L, PHE24J, PHE24L, PHE25J, PHE25L, PRO28J, PRO28L, SER9J, SER9L, THR27J, THR27L, THR30J, THR30L, TYR16J, TYR16L, TYR26J, TYR26L, VAL12J, VAL12L
• K-L: ALA14L, ARG22L, ASN18K, ASN21K, ASN3L, CYS11K, CYS19L, CYS20K, CYS6K, CYS7K, CYS7L, GLN15K, GLN4L, GLN5K, GLU13L, GLU17K, GLU21L, GLU4K, GLY1K, GLY20L, GLY23L, GLY8L, HIS10L, HIS5L, ILE10K, ILE2K, LEU11L, LEU13K, LEU15L, LEU16K, LEU17L, LEU6L, LYS29L, PHE1L, PHE24L, PHE25L, PRO28L, SER12K, SER9K, THR27L, THR30L, THR8K, TYR14K, TYR16L, TYR19K, TYR26L, VAL12L, VAL18L, VAL2L, VAL3K
• M-N: ALA14N, ARG22N, ASN18M, ASN21M, ASN3N, CYS11M, CYS19N, CYS20M, CYS6M, CYS7M, CYS7N, GLN15M, GLN4N, GLN5M, GLU13N, GLU17M, GLU21N, GLU4M, GLY1M, GLY20N, GLY23N, GLY8N, HIS10N, HIS5N, ILE10M, ILE2M, LEU11N, LEU13M, LEU15N, LEU16M, LEU17N, LEU6N, LYS29N, PHE1N, PHE24N, PHE25N, PRO28N, SER12M, SER9M, THR27N, THR30N, THR8M, TYR14M, TYR16N, TYR19M, TYR26N, VAL12N, VAL18N, VAL2N, VAL3M
• M-P: ASN21M, CYS20M, GLU21P, GLU4M, GLY20P, GLY23P, LYS29P, PHE24P, PHE25P, PRO28P, THR27P, THR30P, TYR16P, TYR19M, TYR26P, VAL3M
• N-O: ASN21O, CYS20O, GLU21N, GLY23N, ILE2O, PHE24N, PHE25N, PRO28N, THR27N, THR30N, TYR19O, TYR26N, VAL3O
• N-P: ALA14N, ALA14P, ARG22N, ARG22P, CYS19N, CYS19P, CYS7N, CYS7P, GLU13N, GLU13P, GLU21N, GLU21P, GLY20N, GLY20P, GLY23N, GLY23P, GLY8N, GLY8P, HIS10N, HIS10P, LEU11N, LEU11P, LEU15N, LEU15P, LEU17N, LEU17P, LYS29N, LYS29P, PHE24N, PHE24P, PHE25N, PHE25P, PRO28N, PRO28P, SER9N, SER9P, THR27N, THR27P, THR30N, THR30P, TYR16N, TYR16P, TYR26N, TYR26P, VAL12N, VAL12P
• N-R: GLN5R, GLU21N, GLU4R, SER9R, THR8R, TYR16N
• O-P: ALA14P, ARG22P, ASN18O, ASN21O, ASN3P, CYS11O, CYS19P, CYS20O, CYS6O, CYS7O, CYS7P, GLN15O, GLN4P, GLN5O, GLU13P, GLU17O, GLU21P, GLU4O, GLY1O, GLY20P, GLY23P, GLY8P, HIS10P, HIS5P, ILE10O, ILE2O, LEU11P, LEU13O, LEU15P, LEU16O, LEU17P, LEU6P, LYS29P, PHE24P, PHE25P, PRO28P, SER12O, SER9O, THR27P, THR30P, THR8O, TYR14O, TYR16P, TYR19O, TYR26P, VAL12P, VAL18P, VAL2P, VAL3O
• O-R: CYS7O, GLU4O, GLU4R, THR8O, THR8R, VAL3O, VAL3R
• O-S: GLN5O, GLU4O, GLY1O, LYS29S, PRO28S, THR30S, THR8O, VAL3O
• O-U: GLU21U, GLU4O, SER9O, THR8O
• P-R: CYS7P, GLU4R, GLY1R, GLY8P, LYS29P, PRO28P, THR30P, THR8R
• P-S: LYS29P, LYS29S, PRO28P, THR27P, THR30P, THR30S
• R-S: ALA14S, ARG22S, ASN18R, ASN21R, ASN3S, CYS11R, CYS19S, CYS20R, CYS6R, CYS7R, CYS7S, GLN15R, GLN4S, GLN5R, GLU13S, GLU17R, GLU21S, GLU4R, GLY1R, GLY20S, GLY23S, GLY8S, HIS10S, HIS5S, ILE10R, ILE2R, LEU11S, LEU13R, LEU15S, LEU16R, LEU17S, LEU6S, LYS29S, PHE1S, PHE24S, PHE25S, PRO28S, SER12R, SER9R, THR27S, THR30S, THR8R, TYR14R, TYR16S, TYR19R, TYR26S, VAL12S, VAL18S, VAL2S, VAL3R
• R-U: ASN21R, CYS20R, GLU21U, GLY20U, GLY23U, LYS29U, PHE25U, PRO28U, THR27U, THR30U, TYR16U, TYR26U, VAL3R
• S-T: ASN21T, CYS20T, GLU21S, PHE24S, PHE25S, PRO28S, THR27S, TYR16S, TYR19T, TYR26S, VAL3T
• S-U: ALA14S, ALA14U, ARG22S, ARG22U, CYS19S, CYS19U, CYS7S, CYS7U, GLU13S, GLU13U, GLU21S, GLU21U, GLY20S, GLY20U, GLY23S, GLY23U, GLY8S, GLY8U, HIS10S, HIS10U, LEU11S, LEU11U, LEU15S, LEU15U, LEU17S, LEU17U, LYS29S, LYS29U, PHE24S, PHE24U, PHE25S, PHE25U, PRO28S, PRO28U, SER9S, SER9U, THR27S, THR27U, THR30S, THR30U, TYR16S, TYR16U, TYR26S, TYR26U, VAL12S, VAL12U
• T-U: ALA14U, ARG22U, ASN18T, ASN21T, ASN3U, CYS11T, CYS19U, CYS20T, CYS6T, CYS7T, CYS7U, GLN15T, GLN4U, GLN5T, GLU13U, GLU17T, GLU21U, GLU4T, GLY1T, GLY20U, GLY23U, GLY8U, HIS10U, HIS5U, ILE10T, ILE2T, LEU11U, LEU13T, LEU15U, LEU16T, LEU17U, LEU6U, LYS29U, PHE24U, PHE25U, PRO28U, SER12T, SER9T, THR27U, THR30U, THR8T, TYR14T, TYR16U, TYR19T, TYR26U, VAL12U, VAL18U, VAL2U, VAL3T
• V-W: ALA14W, ARG22W, ASN18V, ASN21V, ASN3W, CYS11V, CYS19W, CYS20V, CYS6V, CYS7V, CYS7W, GLN15V, GLN4W, GLN5V, GLU13W, GLU17V, GLU21W, GLU4V, GLY1V, GLY20W, GLY23W, GLY8W, HIS10W, HIS5W, ILE10V, ILE2V, LEU11W, LEU13V, LEU15W, LEU16V, LEU17W, LEU6W, LYS29W, PHE1W, PHE24W, PHE25W, PRO28W, SER12V, SER9V, THR27W, THR30W, THR8V, TYR14V, TYR16W, TYR19V, TYR26W, VAL12W, VAL18W, VAL2W, VAL3V
• V-Y: ASN21V, CYS20V, GLU21Y, GLY20Y, GLY23Y, LYS29Y, PHE25Y, PRO28Y, THR27Y, THR30Y, TYR16Y, TYR19V, TYR26Y, VAL3V
• W-X: ASN21X, CYS20X, GLU21W, PHE24W, PHE25W, PRO28W, THR27W, TYR16W, TYR19X, TYR26W, VAL3X
• W-Y: ALA14Y, ARG22W, ARG22Y, CYS19W, CYS19Y, CYS7W, CYS7Y, GLU13W, GLU13Y, GLU21W, GLU21Y, GLY20W, GLY20Y, GLY23W, GLY23Y, GLY8W, GLY8Y, HIS10W, HIS10Y, LEU11W, LEU11Y, LEU15W, LEU15Y, LEU17W, LEU17Y, LYS29W, LYS29Y, PHE24W, PHE24Y, PHE25W, PHE25Y, PRO28W, PRO28Y, SER9W, SER9Y, THR27W, THR27Y, THR30W, THR30Y, TYR16W, TYR16Y, TYR26W, TYR26Y, VAL12W, VAL12Y
• X-Y: ALA14Y, ARG22Y, ASN18X, ASN21X, ASN3Y, CYS11X, CYS19Y, CYS20X, CYS6X, CYS7X, CYS7Y, GLN15X, GLN4Y, GLN5X, GLU13Y, GLU17X, GLU21Y, GLU4X, GLY1X, GLY20Y, GLY23Y, GLY8Y, HIS10Y, HIS5Y, ILE10X, ILE2X, LEU11Y, LEU13X, LEU15Y, LEU16X, LEU17Y, LEU6Y, LYS29Y, PHE1Y, PHE24Y, PHE25Y, PRO28Y, SER12X, SER9X, THR27Y, THR30Y, THR8X, TYR14X, TYR16Y, TYR19X, TYR26Y, VAL12Y, VAL18Y, VAL2Y, VAL3X