3L8R

the crystal structure of ptca from s. mutans

• Total interactions analyzed: 28
• Total true interactions: 13
• Strongest Interaction:
  • Chains: A-B
  • Int. Res.: 100
  • Norm. En. per Res.: -3.3639
• Hub Node: B(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	-27.5838	-42.6573	-266.149	-336.39	100	10	13	11098	6	34	34
A-C	-29.1316	-39.4185	-210.754	-279.3041	96	26	13	10089	5	34	34
A-H	0.0	0.0	-0.0008	-0.0008	2	0	0	2	0	0	0
B-C	-22.7605	-55.3225	-246.169	-324.252	102	21	14	10962	6	32	36
B-D	0.0	0.0	-0.0099	-0.0099	4	0	0	12	0	0	0
B-F	0.0	0.0	-0.0004	-0.0004	2	0	0	1	0	0	0
B-H	0.0	16.8126	-90.2743	-73.4617	52	1	6	4405	0	12	19
C-D	0.0	15.886	-82.8084	-66.9223	47	1	6	4196	0	11	16
D-E	-31.8607	-41.4789	-248.053	-321.3925	101	14	14	10477	5	31	34
D-F	-21.7029	-48.7865	-225.849	-296.3384	97	20	13	10084	7	30	34
E-F	-35.3371	-44.3007	-242.802	-322.4398	98	26	12	10670	5	34	35
E-G	0.0	0.0	-0.0105	-0.0105	4	0	0	10	0	0	0
F-G	0.0	17.3588	-92.2793	-74.9205	49	3	6	4190	0	11	16

Interface residues

• A-B: ALA10B, ALA27B, ALA30B, ALA56A, ALA65A, ALA79A, ALA79B, ALA93A, ALA93B, ARG21B, ARG32B, ARG90A, ARG90B, ASP29B, ASP59A, ASP81A, ASP81B, GLN57A, GLN62A, GLN7B, GLN80A, GLN80B, GLU33B, GLU4B, GLU63A, GLU69A, GLU73A, GLU73B, GLU91A, GLU95A, GLU95B, GLU98A, GLU98B, HIS25B, HIS54A, HIS78A, HIS78B, HIS82A, HIS82B, ILE13A, ILE14B, ILE70A, ILE72A, ILE72B, ILE74A, ILE74B, ILE75B, ILE94A, LEU43A, LEU60A, LEU61A, LEU6A, LEU6B, LEU83A, LEU83B, LEU89A, LEU89B, LEU97A, LEU97B, LEU99A, LEU99B, LYS101A, LYS101B, LYS102A, LYS102B, LYS34B, LYS71A, LYS71B, MET1A, MET31A, MET31B, MET76A, MET76B, MET84A, MET84B, MET87A, MET87B, MET96A, MET96B, PHE11B, PHE28A, PHE28B, THR3B, THR58A, THR68A, THR85A, THR85B, THR86A, THR86B, THR88A, THR88B, TYR100A, TYR100B, TYR36B, TYR64A, VAL24B, VAL77A, VAL77B, VAL92A, VAL92B
• A-C: ALA10A, ALA27A, ALA65C, ALA79A, ALA79C, ALA93A, ALA93C, ARG21A, ARG21C, ARG32A, ARG90A, ARG90C, ASP29A, ASP81A, ASP81C, GLN57C, GLN62C, GLN7A, GLN80A, GLN80C, GLU33A, GLU63C, GLU69C, GLU73A, GLU73C, GLU91C, GLU95A, GLU95C, GLU98A, GLU98C, HIS25A, HIS54C, HIS78A, HIS78C, HIS82A, HIS82C, ILE14A, ILE70C, ILE72A, ILE72C, ILE74A, ILE74C, ILE75A, ILE94C, LEU60C, LEU61C, LEU6A, LEU6C, LEU83A, LEU83C, LEU89A, LEU89C, LEU97A, LEU97C, LEU99A, LEU99C, LYS101A, LYS101C, LYS102A, LYS102C, LYS34A, LYS71A, LYS71C, MET1C, MET31A, MET76A, MET76C, MET84A, MET84C, MET87A, MET87C, MET96A, MET96C, PHE11A, PHE28A, PHE28C, SER17A, SER22A, THR3A, THR58C, THR68C, THR85A, THR85C, THR86A, THR86C, THR88A, THR88C, TYR100A, TYR100C, TYR36A, TYR64C, VAL24A, VAL77A, VAL77C, VAL92A, VAL92C
• A-H: LEU15H, TYR64A
• B-C: ALA10C, ALA27C, ALA56B, ALA65B, ALA79B, ALA79C, ALA93B, ALA93C, ALA9B, ARG21C, ARG32C, ARG90B, ARG90C, ASP29C, ASP59B, ASP81B, ASP81C, GLN57B, GLN62B, GLN7C, GLN80B, GLN80C, GLU26C, GLU4C, GLU63B, GLU69B, GLU73B, GLU73C, GLU91B, GLU91C, GLU95B, GLU95C, GLU98B, GLU98C, GLY67B, HIS25C, HIS54B, HIS78B, HIS78C, HIS82B, HIS82C, ILE13B, ILE14C, ILE70B, ILE72B, ILE72C, ILE74C, ILE75C, ILE94B, LEU60B, LEU61B, LEU6B, LEU6C, LEU83B, LEU83C, LEU89B, LEU89C, LEU97B, LEU97C, LEU99B, LEU99C, LYS101B, LYS101C, LYS102B, LYS102C, LYS34C, LYS71B, LYS71C, MET31B, MET31C, MET76B, MET76C, MET84B, MET84C, MET87B, MET87C, MET96B, MET96C, PHE11C, PHE28B, PHE28C, SER17C, SER22C, SER66B, THR3C, THR58B, THR68B, THR85B, THR85C, THR86B, THR86C, THR88B, THR88C, TYR100B, TYR100C, TYR36C, TYR64B, VAL24C, VAL77B, VAL77C, VAL92B, VAL92C
• B-D: ALA65B, LEU15D, PHE11D, TYR64B
• B-F: GLN62B, GLN62F
• B-H: ALA10B, ALA10H, ALA20B, ALA20H, ALA56B, ALA56H, ALA9B, ALA9H, ASN16B, ASN16H, ASN19B, ASN19H, ASN2B, ASN2H, ASP48B, ASP48H, GLN7B, GLN7H, GLU12B, GLU12H, GLU49B, GLU49H, GLU4B, GLU4H, GLU5B, GLU5H, GLY18B, GLY18H, ILE13B, ILE13H, ILE14B, ILE14H, ILE23B, ILE23H, ILE75B, ILE75H, LEU15B, LEU15H, LEU6B, LEU6H, LYS52B, LYS52H, MET1B, MET1H, PHE11B, PHE11H, SER17B, SER17H, THR3B, THR3H, VAL8B, VAL8H
• C-D: ALA10C, ALA10D, ALA20C, ALA20D, ALA56D, ALA9C, ALA9D, ASN16C, ASN16D, ASN19C, ASN19D, ASN2C, ASN2D, GLN7C, GLN7D, GLU12C, GLU12D, GLU49C, GLU49D, GLU4C, GLU4D, GLU5C, GLU5D, GLY18C, GLY18D, ILE13C, ILE13D, ILE14C, ILE14D, ILE23C, ILE23D, ILE75C, LEU15C, LEU15D, LEU6C, LEU6D, LYS52C, LYS52D, MET1C, PHE11C, PHE11D, SER17C, SER17D, THR3C, THR3D, VAL8C, VAL8D
• D-E: ALA10E, ALA27E, ALA56D, ALA65D, ALA79D, ALA79E, ALA93D, ALA93E, ALA9D, ARG21D, ARG21E, ARG32E, ARG90D, ARG90E, ASP29E, ASP59D, ASP81D, ASP81E, GLN57D, GLN62D, GLN7E, GLN80D, GLN80E, GLU33E, GLU63D, GLU69D, GLU73D, GLU73E, GLU91D, GLU91E, GLU95D, GLU95E, GLU98D, GLU98E, GLY67D, HIS25E, HIS54D, HIS78D, HIS78E, HIS82D, HIS82E, ILE13D, ILE14E, ILE70D, ILE72D, ILE72E, ILE74D, ILE74E, ILE75E, ILE94D, LEU60D, LEU61D, LEU6D, LEU6E, LEU83D, LEU83E, LEU89D, LEU89E, LEU97D, LEU97E, LEU99D, LEU99E, LYS101D, LYS101E, LYS102D, LYS102E, LYS34E, LYS71D, LYS71E, MET31D, MET31E, MET76D, MET76E, MET84D, MET84E, MET87D, MET87E, MET96D, MET96E, PHE11E, PHE28D, PHE28E, SER17E, THR3E, THR58D, THR68D, THR85D, THR85E, THR86D, THR86E, THR88D, THR88E, TYR100D, TYR100E, TYR36E, TYR64D, VAL24E, VAL77D, VAL77E, VAL92D, VAL92E
• D-F: ALA10D, ALA27D, ALA56F, ALA65F, ALA79D, ALA79F, ALA93D, ALA93F, ARG21D, ARG21F, ARG32D, ARG90D, ARG90F, ASP29D, ASP59F, ASP81D, ASP81F, GLN57F, GLN62F, GLN7D, GLN80D, GLN80F, GLU63F, GLU69F, GLU73D, GLU73F, GLU91F, GLU95D, GLU95F, GLU98D, GLU98F, HIS25D, HIS54F, HIS78D, HIS78F, HIS82D, HIS82F, ILE13F, ILE14D, ILE70F, ILE72D, ILE72F, ILE74D, ILE74F, ILE75D, ILE94F, LEU43F, LEU60F, LEU61F, LEU6D, LEU6F, LEU83D, LEU83F, LEU89D, LEU89F, LEU97D, LEU97F, LEU99D, LEU99F, LYS101D, LYS101F, LYS102D, LYS102F, LYS34D, LYS71D, LYS71F, MET31D, MET76D, MET76F, MET84D, MET84F, MET87D, MET87F, MET96D, MET96F, PHE11D, PHE28D, PHE28F, SER22D, THR3D, THR58F, THR68F, THR85D, THR85F, THR86D, THR86F, THR88D, THR88F, TYR100D, TYR100F, TYR36D, TYR64F, VAL24D, VAL77D, VAL77F, VAL92D, VAL92F
• E-F: ALA10F, ALA27F, ALA56E, ALA65E, ALA79E, ALA79F, ALA93E, ALA93F, ARG21E, ARG21F, ARG32F, ARG90E, ARG90F, ASP29F, ASP59E, ASP81E, ASP81F, GLN57E, GLN62E, GLN7F, GLN80E, GLN80F, GLU33F, GLU63E, GLU69E, GLU73E, GLU73F, GLU91E, GLU95E, GLU95F, GLU98E, GLU98F, GLY67E, HIS25F, HIS54E, HIS78E, HIS78F, HIS82E, HIS82F, ILE13E, ILE14F, ILE70E, ILE72E, ILE72F, ILE74E, ILE74F, ILE75F, ILE94E, LEU60E, LEU61E, LEU6E, LEU6F, LEU83E, LEU83F, LEU89E, LEU89F, LEU97E, LEU97F, LEU99E, LEU99F, LYS101E, LYS101F, LYS102E, LYS102F, LYS34F, LYS71E, LYS71F, MET31F, MET76E, MET76F, MET84E, MET84F, MET87E, MET87F, MET96E, MET96F, PHE11F, PHE28E, PHE28F, SER17F, SER22F, THR3F, THR58E, THR85E, THR85F, THR86E, THR86F, THR88E, THR88F, TYR100E, TYR100F, TYR36F, TYR64E, VAL24F, VAL77E, VAL77F, VAL92E, VAL92F
• E-G: ALA65E, LEU15G, PHE11G, TYR64E
• F-G: ALA10F, ALA10G, ALA20F, ALA20G, ALA56G, ALA9F, ALA9G, ASN16F, ASN16G, ASN19F, ASN19G, ASN2F, ASN2G, GLN7F, GLN7G, GLU12F, GLU12G, GLU45G, GLU49F, GLU49G, GLU4F, GLU4G, GLU5F, GLU5G, GLY18F, GLY18G, ILE13F, ILE13G, ILE14F, ILE14G, ILE23F, ILE23G, ILE75F, LEU15F, LEU15G, LEU6F, LEU6G, LYS52F, LYS52G, PHE11F, PHE11G, SER17F, SER17G, SER22F, SER22G, THR3F, THR3G, VAL8F, VAL8G