3FL8

crystal structure of b. anthracis dihydrofolate reductase (dhfr) with rab1, a tmp-dihydrophthalazine derivative

• Total interactions analyzed: 28
• Total true interactions: 15
• Strongest Interaction:
  • Chains: B-F
  • Int. Res.: 34
  • Norm. En. per Res.: -2.8888
• Hub Node: B(6)

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	-6.9433	-2.3769	-13.7277	-23.0478	32	0	0	1044	0	19	21
A-C	-5.9149	-8.5261	-91.1725	-105.6135	41	8	0	3673	1	26	25
B-C	0.0	-7.1295	-33.0564	-40.1859	23	3	0	1372	0	13	15
B-D	0.0	0.9296	-57.969	-57.0394	33	0	1	3036	0	15	10
B-E	-22.8512	0.0	-79.761	-102.6122	36	2	2	3389	0	5	10
B-F	-19.0877	0.0	-79.133	-98.2207	34	5	2	3445	0	5	9
B-G	0.0	0.0	-10.142	-10.142	20	2	0	746	0	15	5
B-H	-7.7406	-1.3893	-87.6452	-96.7751	41	8	0	3611	1	26	23
C-F	0.0	0.0	-3.0159	-3.0159	6	2	0	117	0	5	4
C-H	0.0	0.0	15.8244	15.8244	23	3	0	814	0	13	5
D-E	0.0	-8.9398	-64.694	-73.6338	39	2	0	3065	1	24	24
D-G	0.0	0.0	-0.1062	-0.1062	6	0	0	36	0	2	3
E-H	0.0	0.0	-8.1644	-8.1644	18	2	0	630	0	10	5
F-G	-5.7464	-0.1696	-88.4763	-94.3923	41	7	0	3617	1	27	23
F-H	0.0	-5.5167	-65.6111	-71.1278	36	1	1	3261	0	17	14

Interface residues

• A-B: ALA50A, ALA50B, ARG24A, ARG24B, ARG45A, ARG45B, ARG53B, ASN19A, ASN19B, ASN20A, ASN20B, ASN66A, ASP124A, ASP18A, ASP18B, GLU122A, GLU49A, GLU49B, GLU72B, GLY52A, GLY52B, GLY68A, GLY68B, HIS70B, LYS17A, LYS46A, LYS46B, PRO22A, TYR48B, TYR69A, TYR69B, VAL71B
• A-C: ALA120A, ARG24A, ASN149A, ASN89C, ASP110C, ASP146A, CYS87C, GLU147A, GLU81C, GLU82C, GLU85C, GLU90C, HIS118A, HIS119A, ILE117A, ILE2C, ILE93C, LEU144A, LEU21A, LEU25A, LEU86C, LYS148A, LYS88C, MET1C, PHE105C, PHE121A, PHE84C, PRO107C, PRO150A, PRO22A, PRO26A, SER79C, THR145A, THR152A, TRP23A, TYR108C, TYR151A, VAL109C, VAL3C, VAL80C, VAL83C
• B-C: ARG58C, ARG59C, ASN60C, ASN66B, ASN89C, CYS87C, GLU67B, GLU72B, GLU75C, GLU85C, GLU90C, GLU91C, GLY68B, GLY73C, HIS70B, HIS78B, ILE61C, LEU86C, LYS88C, PRO40C, TYR69B, VAL71B, VAL76B
• B-D: GLN161B, GLU137B, GLU137D, GLU141B, GLU141D, GLY143B, GLY143D, HIS118B, HIS118D, HIS156B, HIS156D, LYS136B, LYS136D, LYS142B, LYS142D, PHE139B, PHE139D, THR145B, THR145D, THR152B, THR152D, TYR154B, TYR154D, TYR155B, TYR155D, TYR158B, TYR158D, VAL138B, VAL138D, VAL140B, VAL140D, VAL157B, VAL157D
• B-E: ALA77E, ALA99E, ARG166B, ARG45E, ARG65E, ASN47E, ASN66E, ASP103E, GLN100E, GLN161B, GLN162B, GLU67E, GLU81E, GLU82E, GLY44E, GLY97E, GLY98E, HIS78E, ILE101E, ILE62E, LEU104E, LEU163B, LYS136B, LYS46E, PHE105E, PRO107E, PRO165B, SER79E, THR64E, TYR102E, TYR108E, TYR69E, VAL164B, VAL63E, VAL80E, VAL83E
• B-F: ALA77B, ALA99B, ARG166F, ARG45B, ARG65B, ASN47B, ASN66B, ASP103B, GLN100B, GLN161F, GLN162F, GLU67B, GLU81B, GLU82B, GLY44B, GLY98B, HIS78B, ILE101B, ILE62B, LEU104B, LEU163F, LYS136F, LYS46B, PHE105B, PRO165F, SER79B, THR64B, TYR102B, TYR108B, TYR69B, VAL164F, VAL63B, VAL80B, VAL83B
• B-G: ALA120B, ARG13B, ARG58G, ASN12B, ASP10B, ASP124B, GLN30G, GLU11B, GLU122B, GLU129B, GLY123B, GLY38G, GLY57G, LYS33G, LYS34G, MET37G, PHE121B, PHE126B, PRO56G, VAL14B
• B-H: ALA120H, ARG24H, ASN149H, ASN89B, ASP110B, ASP146H, CYS87B, GLU147H, GLU81B, GLU82B, GLU85B, GLU90B, HIS118H, HIS119H, ILE2B, ILE93B, LEU144H, LEU21H, LEU25H, LEU86B, LYS148H, LYS160B, LYS88B, MET1B, PHE105B, PHE121H, PHE84B, PRO107B, PRO150H, PRO22H, PRO26H, SER79B, THR145H, THR152H, TRP23H, TYR108B, TYR151H, VAL109B, VAL3B, VAL80B, VAL83B
• C-F: ASN134F, ASP131F, GLU72C, GLY73C, MET132F, THR133F
• C-H: ALA120H, ARG53C, ARG58C, ASN12H, ASP10H, ASP124H, GLN30C, GLU11H, GLU122H, GLY123H, GLY38C, GLY57C, HIS119H, LEU55C, LYS17H, LYS33C, LYS34C, MET37C, PHE121H, PHE126H, PRO54C, PRO56C, VAL14H
• D-E: ALA120D, ARG24D, ASN149D, ASN89E, ASP110E, ASP146D, CYS87E, GLU147D, GLU81E, GLU82E, GLU85E, GLU90E, HIS118D, HIS119D, ILE2E, ILE93E, LEU144D, LEU25D, LEU86E, LYS148D, LYS160E, LYS88E, MET1E, PHE105E, PHE121D, PHE84E, PRO107E, PRO150D, PRO22D, SER79E, THR145D, THR152D, TRP23D, TYR108E, TYR151D, VAL109E, VAL3E, VAL80E, VAL83E
• D-G: ARG166D, ASN89G, GLU72G, GLY73G, LYS88G, THR133D
• E-H: ALA120E, ARG13E, ARG58H, ASN12E, ASP124E, GLN30H, GLU11E, GLU122E, GLU129E, GLY123E, GLY38H, GLY57H, LYS33H, LYS34H, MET37H, PHE121E, PHE126E, PRO56H
• F-G: ALA120G, ARG24G, ASN149G, ASN89F, ASP110F, ASP146G, CYS87F, GLU147G, GLU81F, GLU82F, GLU85F, GLU90F, GLU91F, HIS118G, HIS119G, ILE2F, ILE93F, LEU144G, LEU25G, LEU86F, LYS148G, LYS160F, LYS88F, MET1F, PHE105F, PHE121G, PHE84F, PRO107F, PRO150G, PRO22G, PRO26G, SER79F, THR145G, THR152G, TRP23G, TYR108F, TYR151G, VAL109F, VAL3F, VAL80F, VAL83F
• F-H: GLN161F, GLU137F, GLU137H, GLU141F, GLU141H, GLY143F, GLY143H, HIS118F, HIS118H, HIS156F, HIS156H, LYS136F, LYS136H, LYS142F, LYS142H, PHE139F, PHE139H, PRO150H, THR145F, THR145H, THR152F, THR152H, TYR151H, TYR153H, TYR154F, TYR154H, TYR155F, TYR155H, TYR158F, TYR158H, VAL138F, VAL138H, VAL140F, VAL140H, VAL157F, VAL157H