3M21

crystal structure of dmpi from helicobacter pylori determined to 1.9 angstroms resolution

• Total interactions analyzed: 15
• Total true interactions: 15
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 57
  • Norm. En. per Res.: -4.2959
• Hub Node: A(5)

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	-84.4841	-21.0364	-253.352	-358.8725	98	17	10	12107	2	16	13
A-C	-59.3386	1.7751	-155.014	-212.5775	57	7	3	6212	0	12	16
A-D	0.0	0.0	-26.9129	-26.9129	20	0	6	1262	0	0	0
A-E	-68.2861	2.4295	-154.433	-220.2896	55	7	3	6025	0	12	16
A-F	0.0	0.0	-0.1378	-0.1378	5	0	0	38	0	0	1
B-C	0.0	0.0	-0.0901	-0.0901	7	0	0	39	0	0	1
B-D	-69.9265	2.1924	-177.133	-244.8671	57	7	4	6660	1	11	17
B-E	0.0	0.0	-26.7902	-26.7902	20	0	6	1215	0	0	0
B-F	-71.0596	12.7595	-164.461	-222.7611	56	7	3	6284	0	12	17
C-D	-90.2475	-11.2671	-210.291	-311.8056	98	13	11	9827	1	15	12
C-E	-66.4513	3.5577	-153.856	-216.7495	57	11	3	6254	0	12	15
C-F	0.0	0.0	-26.0806	-26.0806	20	0	6	1230	0	0	0
D-E	0.0	0.0	-0.0996	-0.0996	6	0	0	34	0	0	1
D-F	-60.1447	2.4596	-155.395	-213.0801	57	7	3	6251	0	12	16
E-F	-82.8076	-12.1636	-245.726	-340.6973	101	11	12	11533	1	14	12

Interface residues

• A-B: ALA39A, ALA39B, ARG64A, ARG64B, ASN11A, ASN35A, ASN35B, ASN37A, ASN37B, ASN4A, ASN4B, ASP28A, ASP28B, ASP46A, ASP46B, GLN18A, GLN18B, GLN20A, GLN20B, GLN21A, GLN21B, GLU10A, GLU10B, GLU17A, GLU17B, GLU24A, GLU24B, GLU47A, GLU47B, GLY13A, GLY13B, GLY25A, GLY25B, ILE23A, ILE23B, ILE3A, ILE3B, ILE41A, ILE41B, ILE44A, ILE44B, ILE45A, ILE45B, ILE5A, ILE5B, LEU22A, LEU22B, LEU29A, LEU29B, LEU34A, LEU34B, LEU55A, LEU55B, LEU63A, LEU7A, LEU7B, LYS19A, LYS19B, LYS32A, LYS32B, LYS36A, LYS36B, LYS6A, LYS6B, MET30A, MET30B, PHE2A, PHE2B, PRO14A, PRO14B, PRO1A, PRO1B, PRO9A, PRO9B, SER27A, SER27B, SER40A, SER40B, THR15A, THR15B, TYR53A, TYR53B, VAL26A, VAL26B, VAL31A, VAL31B, VAL33A, VAL33B, VAL42A, VAL42B, VAL43A, VAL43B, VAL48A, VAL48B, VAL60A, VAL60B, VAL8A, VAL8B
• A-C: ALA39A, ASN16A, ASN37A, ASN4A, ASN4C, ASN51C, ASN52C, ASP28A, ASP46A, ASP46C, ASP49C, GLN20A, GLN21A, GLU17A, GLU24A, GLU47A, GLU47C, GLU58C, GLY25A, GLY54C, GLY56C, GLY57C, HIS61C, HIS62C, ILE23A, ILE3A, ILE41A, ILE44A, ILE45A, ILE5A, ILE5C, LEU22A, LEU55C, LEU63C, LEU7A, LEU7C, LYS19A, LYS38A, LYS6A, LYS6C, PHE2A, PRO14A, PRO1A, PRO9A, SER27A, SER40A, SER50C, SER59C, THR15A, TYR53C, VAL26A, VAL31A, VAL42A, VAL43A, VAL48C, VAL60C, VAL8C
• A-D: ALA39A, ALA39D, ASN4A, ASN4D, ILE3A, ILE3D, ILE41A, ILE41D, ILE44A, ILE44D, PHE2A, PHE2D, PRO1A, PRO1D, SER40A, SER40D, VAL42A, VAL42D, VAL43A, VAL43D
• A-E: ALA39E, ASN16E, ASN37E, ASN4A, ASN4E, ASN51A, ASN52A, ASP28E, ASP46A, ASP46E, ASP49A, GLN20E, GLU17E, GLU24E, GLU47A, GLU47E, GLU58A, GLY25E, GLY54A, GLY56A, GLY57A, HIS61A, HIS62A, ILE23E, ILE3E, ILE41E, ILE44E, ILE45E, ILE5A, ILE5E, LEU22E, LEU55A, LEU63A, LEU7A, LEU7E, LYS19E, LYS38E, LYS6A, LYS6E, PHE2E, PRO14E, PRO1E, PRO9E, SER27E, SER40E, SER50A, SER59A, THR15E, TYR53A, VAL26E, VAL42E, VAL43E, VAL48A, VAL60A, VAL8A
• A-F: ASN4F, LEU55A, LEU55F, LYS6A, LYS6F
• B-C: ASN4B, ASN4C, LEU55B, LEU55C, LYS6B, LYS6C, PHE2C
• B-D: ALA39D, ASN16D, ASN37D, ASN4B, ASN4D, ASN51B, ASN52B, ASP28D, ASP46B, ASP46D, ASP49B, GLN20D, GLN21D, GLN65B, GLU17D, GLU24D, GLU47B, GLU47D, GLU58B, GLY25D, GLY54B, GLY56B, GLY57B, HIS61B, HIS62B, ILE23D, ILE3D, ILE41D, ILE44D, ILE45D, ILE5B, ILE5D, LEU22D, LEU55B, LEU7B, LEU7D, LYS19D, LYS38D, LYS6B, LYS6D, PHE2D, PRO14D, PRO1D, PRO9D, SER27D, SER40D, SER50B, SER59B, THR15D, TYR53B, VAL26D, VAL31D, VAL42D, VAL43D, VAL48B, VAL60B, VAL8B
• B-E: ALA39B, ALA39E, ASN4B, ASN4E, ILE3B, ILE3E, ILE41B, ILE41E, ILE44B, ILE44E, PHE2B, PHE2E, PRO1B, PRO1E, SER40B, SER40E, VAL42B, VAL42E, VAL43B, VAL43E
• B-F: ALA39B, ASN16B, ASN37B, ASN4B, ASN4F, ASN51F, ASN52F, ASP28B, ASP46B, ASP46F, ASP49F, GLN20B, GLN21B, GLU17B, GLU24B, GLU47B, GLU47F, GLU58F, GLY25B, GLY54F, GLY56F, GLY57F, HIS61F, HIS62F, ILE23B, ILE3B, ILE41B, ILE44B, ILE45B, ILE5B, ILE5F, LEU22B, LEU55F, LEU63F, LEU7B, LEU7F, LYS19B, LYS38B, LYS6B, LYS6F, PHE2B, PRO14B, PRO1B, PRO9B, SER27B, SER40B, SER50F, SER59F, THR15B, TYR53F, VAL26B, VAL42B, VAL43B, VAL48F, VAL60F, VAL8F
• C-D: ALA39C, ALA39D, ARG64D, ASN11C, ASN11D, ASN35C, ASN35D, ASN37C, ASN37D, ASN4C, ASN4D, ASP28C, ASP28D, ASP46C, ASP46D, GLN18C, GLN18D, GLN20C, GLN20D, GLN21C, GLN21D, GLU10C, GLU10D, GLU17C, GLU17D, GLU24C, GLU24D, GLY13C, GLY13D, GLY25C, GLY25D, GLY54C, ILE23C, ILE23D, ILE3C, ILE3D, ILE41C, ILE41D, ILE44C, ILE44D, ILE45C, ILE45D, ILE5C, ILE5D, LEU22C, LEU22D, LEU29C, LEU29D, LEU34C, LEU34D, LEU55C, LEU55D, LEU63C, LEU63D, LEU7C, LEU7D, LYS19C, LYS19D, LYS32C, LYS32D, LYS36C, LYS36D, LYS6C, LYS6D, MET30C, MET30D, PHE2C, PHE2D, PRO14C, PRO14D, PRO1C, PRO1D, PRO9C, PRO9D, SER27C, SER27D, SER40C, SER40D, THR15C, THR15D, TYR53C, TYR53D, VAL26C, VAL26D, VAL31C, VAL31D, VAL33C, VAL33D, VAL42C, VAL42D, VAL43C, VAL43D, VAL48C, VAL48D, VAL60C, VAL60D, VAL8C, VAL8D
• C-E: ALA39C, ASN16C, ASN37C, ASN4C, ASN4E, ASN51E, ASN52E, ASP28C, ASP46C, ASP46E, ASP49E, GLN18C, GLN20C, GLN21C, GLU17C, GLU24C, GLU47C, GLU47E, GLU58E, GLY25C, GLY54E, GLY56E, GLY57E, HIS61E, HIS62E, ILE23C, ILE3C, ILE41C, ILE44C, ILE45C, ILE5C, ILE5E, LEU22C, LEU55E, LEU7C, LEU7E, LYS19C, LYS38C, LYS6C, LYS6E, PHE2C, PRO14C, PRO1C, PRO9C, SER27C, SER40C, SER50E, SER59E, THR15C, TYR53E, VAL26C, VAL31C, VAL42C, VAL43C, VAL48E, VAL60E, VAL8E
• C-F: ALA39C, ALA39F, ASN4C, ASN4F, ILE3C, ILE3F, ILE41C, ILE41F, ILE44C, ILE44F, PHE2C, PHE2F, PRO1C, PRO1F, SER40C, SER40F, VAL42C, VAL42F, VAL43C, VAL43F
• D-E: ASN4D, ASN4E, LEU55D, LEU55E, LYS6D, LYS6E
• D-F: ALA39F, ASN16F, ASN37F, ASN4D, ASN4F, ASN51D, ASN52D, ASP28F, ASP46D, ASP46F, ASP49D, GLN20F, GLN21F, GLU17F, GLU24F, GLU47D, GLU47F, GLU58D, GLY25F, GLY54D, GLY56D, GLY57D, HIS61D, HIS62D, ILE23F, ILE3F, ILE41F, ILE44F, ILE45F, ILE5D, ILE5F, LEU22F, LEU55D, LEU63D, LEU7D, LEU7F, LYS19F, LYS38F, LYS6D, LYS6F, PHE2F, PRO14F, PRO1F, PRO9F, SER27F, SER40F, SER50D, SER59D, THR15F, TYR53D, VAL26F, VAL31F, VAL42F, VAL43F, VAL48D, VAL60D, VAL8D
• E-F: ALA39E, ALA39F, ARG64F, ASN11E, ASN11F, ASN35E, ASN35F, ASN37E, ASN37F, ASN4E, ASN4F, ASN67F, ASP28E, ASP28F, ASP46E, ASP46F, GLN18E, GLN18F, GLN20E, GLN20F, GLN21E, GLN21F, GLU10E, GLU10F, GLU17E, GLU17F, GLU24E, GLU24F, GLU47E, GLU47F, GLY12E, GLY12F, GLY13E, GLY13F, GLY25E, GLY25F, ILE23E, ILE23F, ILE3E, ILE3F, ILE41E, ILE41F, ILE44E, ILE44F, ILE45E, ILE45F, ILE5E, ILE5F, LEU22E, LEU22F, LEU29E, LEU29F, LEU34E, LEU34F, LEU55E, LEU55F, LEU63F, LEU7E, LEU7F, LYS19E, LYS19F, LYS32E, LYS32F, LYS36E, LYS36F, LYS6E, LYS6F, MET30E, MET30F, PHE2E, PHE2F, PRO14E, PRO14F, PRO1E, PRO1F, PRO9E, PRO9F, SER27E, SER27F, SER40E, SER40F, THR15E, THR15F, TYR53E, TYR53F, VAL26E, VAL26F, VAL31E, VAL31F, VAL33E, VAL33F, VAL42E, VAL42F, VAL43E, VAL43F, VAL48E, VAL48F, VAL60E, VAL60F, VAL8E, VAL8F