3FL9

crystal structure of b. anthracis dihydrofolate reductase (dhfr) with trimethoprim

• Total interactions analyzed: 28
• Total true interactions: 17
• Strongest Interaction:
  • Chains: G-H
  • Int. Res.: 34
  • Norm. En. per Res.: -3.4006
• 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	0.0	0.0	-2.6396	-2.6396	12	0	0	273	0	3	3
A-C	-5.4416	-1.8609	-93.3087	-100.6112	43	9	0	3534	0	25	25
A-D	0.0	0.0	-6.1562	-6.1562	17	0	0	524	0	11	3
A-E	-6.878	0.0	-83.7474	-90.6254	35	4	1	3239	0	5	10
A-G	-2.305	-6.1369	-74.0542	-82.4961	38	0	2	3354	0	15	13
B-D	0.0	1.8844	-62.5724	-60.688	36	2	0	2893	0	22	18
B-F	-2.7162	-11.9986	-27.1379	-41.8527	18	3	0	853	1	9	7
C-D	0.0	-15.9223	-55.1094	-71.0317	28	2	0	1708	2	12	15
C-G	-15.629	0.0	-66.3514	-81.9804	35	2	2	2839	0	6	12
D-F	0.0	11.731	-17.0371	-5.3061	34	0	0	1218	0	21	23
D-G	0.0	5.0901	-0.1936	4.8965	3	0	0	29	0	5	4
D-H	0.0	-11.5044	-27.252	-38.7564	14	2	0	859	1	12	11
E-F	0.0	-4.8775	-6.3042	-11.1817	13	4	0	435	0	7	5
E-G	-5.0039	4.4206	-97.1088	-97.6921	41	5	0	3854	0	25	22
F-G	0.0	0.0	-7.3165	-7.3165	21	0	0	495	0	15	6
F-H	0.0	2.8174	-82.1003	-79.2829	42	6	0	3320	1	25	22
G-H	-24.8838	0.0	-90.7374	-115.6212	34	22	1	3646	0	6	6

Interface residues

• A-B: ARG65A, GLN161B, GLN162B, GLU81A, GLU82A, HIS78A, LEU104A, LYS136B, SER79A, TYR108A, VAL63A, VAL80A
• A-C: ARG24A, ASN149A, ASN89C, ASP110C, ASP146A, CYS87C, GLU147A, GLU81C, GLU82C, GLU85C, GLU90C, HIS118A, HIS119A, HIS78C, ILE117A, ILE2C, ILE93C, LEU144A, LEU21A, LEU25A, LEU86C, LYS148A, LYS160C, LYS88C, MET1C, PHE105C, PHE121A, PHE84C, PRO107C, PRO150A, PRO22A, PRO26A, SER79C, THR145A, THR152A, TRP23A, TYR108C, TYR151A, TYR153A, VAL109C, VAL3C, VAL80C, VAL83C
• A-D: ALA120A, ARG13A, ARG53D, ARG58D, ASN12A, GLN30D, GLU11A, GLU122A, GLY57D, HIS119A, LYS33D, LYS34D, MET37D, PHE121A, PHE126A, PRO56D, VAL14A
• A-E: ALA77E, ALA99E, ARG166A, ARG45E, ARG65E, ASN47E, ASN66E, ASP103E, GLN100E, GLN161A, GLN162A, GLU159A, GLU67E, GLY44E, GLY97E, GLY98E, HIS78E, ILE101E, ILE62E, LEU104E, LEU106E, LEU163A, LYS46E, MET43E, PHE105E, PRO107E, PRO165A, SER79E, THR64E, TYR102E, TYR108E, TYR69E, VAL164A, VAL63E, VAL80E
• A-G: GLN161G, GLU137A, GLU137G, GLU141A, GLU141G, GLU159G, GLY143A, GLY143G, HIS118A, HIS118G, HIS156A, HIS156G, LEU144A, LYS136A, LYS136G, LYS142A, LYS142G, PHE139A, PHE139G, THR145A, THR145G, THR152A, THR152G, TYR151A, TYR153A, TYR153G, TYR154A, TYR154G, TYR155A, TYR155G, TYR158A, TYR158G, VAL138A, VAL138G, VAL140A, VAL140G, VAL157A, VAL157G
• B-D: ARG24D, ASN149D, ASN89B, ASP110B, ASP146D, CYS87B, GLU147D, GLU81B, GLU82B, GLU85B, GLU90B, HIS118D, HIS119D, ILE2B, ILE93B, LEU25D, LEU86B, LYS148D, LYS88B, MET1B, PHE105B, PHE121D, PHE84B, PRO107B, PRO150D, PRO22D, PRO26D, THR145D, THR152D, TRP23D, TYR108B, TYR151D, VAL109B, VAL3B, VAL80B, VAL83B
• B-F: ARG59B, ASN66F, ASN89B, CYS87B, GLU67F, GLU75B, GLU85B, GLU90B, GLU91B, GLY68F, HIS70F, ILE61B, LEU86B, LYS88B, PRO40B, TYR69F, VAL71F, VAL76F
• C-D: ARG45C, ARG58D, ARG59D, ASN60D, ASN66C, ASN89D, CYS74D, CYS87D, GLU67C, GLU72C, GLU75D, GLU85D, GLU90D, GLU91D, GLY38D, GLY57D, GLY68C, GLY73D, HIS39D, HIS70C, HIS78C, ILE61D, LEU86D, LYS88D, PRO40D, TYR69C, VAL71C, VAL76C
• C-G: ALA77C, ALA99C, ARG166G, ARG45C, ARG65C, ASN47C, ASN66C, ASP103C, GLN100C, GLN161G, GLN162G, GLU67C, GLU81C, GLY44C, GLY68C, GLY98C, HIS78C, ILE101C, ILE62C, LEU104C, LEU106C, LEU163G, LYS136G, LYS46C, PHE105C, PHE84C, PRO107C, PRO165G, SER79C, THR64C, TYR108C, TYR69C, VAL164G, VAL63C, VAL80C
• D-F: ALA50D, ALA50F, ARG24D, ARG24F, ARG45F, ARG53F, ASN19D, ASN19F, ASN20D, ASN20F, ASN66D, ASN66F, ASP124D, ASP18D, ASP18F, GLU49D, GLU49F, GLU72F, GLY52D, GLY52F, GLY68D, GLY68F, HIS70D, HIS70F, ILE51D, ILE51F, LYS17D, LYS46D, LYS46F, PRO54F, TYR48F, TYR69D, TYR69F, VAL71F
• D-G: ASN134G, ASP131G, GLU72D
• D-H: ARG59H, ARG65D, ASN66D, ASN89H, CYS87H, GLU67D, GLU90H, GLU91H, GLY68D, HIS70D, HIS78D, LYS88H, THR64D, TYR69D
• E-F: ARG59F, ARG65E, ASN66E, ASN89F, GLU67E, GLU90F, GLU91F, GLY68E, HIS70E, LEU86F, LYS88F, THR64E, TYR69E
• E-G: ARG24G, ASN149G, ASN89E, ASP110E, ASP146G, CYS87E, GLU147G, GLU81E, GLU82E, GLU85E, GLU90E, GLU92E, HIS118G, HIS119G, ILE117G, ILE2E, ILE93E, LEU144G, LEU25G, LEU86E, LYS142G, LYS148G, LYS88E, MET1E, PHE105E, PHE121G, PHE84E, PRO150G, PRO22G, PRO26G, SER79E, THR145G, THR152G, TRP23G, TYR108E, TYR151G, TYR153G, VAL109E, VAL3E, VAL80E, VAL83E
• F-G: ALA120G, ARG13G, ARG58F, ASN12G, ASP10G, ASP124G, GLN30F, GLU11G, GLU122G, GLU129G, GLY123G, GLY38F, GLY57F, LYS33F, LYS34F, MET37F, PHE121G, PHE126G, PRO128G, PRO56F, VAL14G
• F-H: ALA120F, ARG24F, ASN149F, ASN89H, ASP110H, ASP146F, CYS87H, GLU147F, GLU81H, GLU82H, GLU85H, GLU90H, GLU91H, HIS118F, HIS119F, ILE2H, ILE93H, ILE95H, LEU144F, LEU25F, LEU86H, LYS148F, LYS160H, LYS88H, MET1H, PHE105H, PHE121F, PHE84H, PRO107H, PRO150F, PRO22F, PRO26F, SER79H, THR145F, THR152F, TRP23F, TYR108H, TYR151F, VAL109H, VAL3H, VAL80H, VAL83H
• G-H: ALA77G, ALA99G, ARG166H, ARG45G, ARG65G, ASN47G, ASN66G, ASP103G, GLN100G, GLN161H, GLN162H, GLU81G, GLY44G, GLY98G, HIS78G, ILE101G, ILE62G, LEU104G, LEU106G, LEU163H, LYS136H, LYS46G, MET43G, PHE105G, PRO107G, PRO165H, SER79G, THR64G, TYR102G, TYR108G, TYR69G, VAL164H, VAL63G, VAL80G