2DFT

structure of shikimate kinase from mycobacterium tuberculosis complexed with adp and mg at 2.8 angstrons of resolution

• Total interactions analyzed: 6
• Total true interactions: 6
• Strongest Interaction:
  • Chains: B-D
  • Int. Res.: 58
  • Norm. En. per Res.: -2.1788
• Hub Node: A(3)

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	-18.0125	60.1605	-97.1032	-54.9551	61	6	0	4332	6	10	33
A-C	-18.1106	-38.0474	-153.886	-210.0439	99	6	6	7920	4	41	47
A-D	0.0	0.7778	-19.4103	-18.6325	32	1	0	1104	0	14	14
B-C	0.0	-7.3841	-17.5253	-24.9094	28	0	0	1114	0	12	11
B-D	-30.2561	3.9846	-100.1	-126.3715	58	8	1	4263	0	24	20
C-D	-26.0148	58.4028	-95.7041	-63.3161	60	5	0	4511	7	11	31

Interface residues

• A-B: ALA105A, ALA105B, ALA126B, ALA157A, ALA25B, ARG109A, ARG109B, ARG110A, ARG110B, ARG125A, ARG125B, ARG152A, ARG152B, ARG153A, ARG153B, ARG160A, ARG160B, ARG20A, ARG20B, ARG21A, ARG21B, ASN114A, ASN114B, ASN151A, ASN151B, ASN154A, ASN154B, ASP32B, GLN39B, GLU106A, GLU106B, GLU38B, GLY107A, GLY107B, GLY112A, GLY112B, GLY113A, GLY113B, GLY156A, GLY156B, ILE102A, ILE102B, LEU30A, LEU30B, LEU31B, LYS24A, LYS24B, PRO155A, PRO155B, SER16A, SER16B, THR111A, THR111B, THR150A, THR17A, THR17B, VAL108A, VAL108B, VAL159A, VAL159B, VAL35B
• A-C: ALA126A, ALA131A, ALA46A, ALA46C, ALA50A, ALA50C, ALA82C, ARG110C, ARG125A, ARG125C, ARG130A, ARG136A, ARG136C, ARG40A, ARG40C, ARG43A, ARG43C, ARG58A, ARG58C, ARG59A, ASN114A, ASP124A, ASP124C, ASP32C, ASP34A, ASP34C, ASP47A, ASP47C, ASP52A, ASP52C, GLN39A, GLN39C, GLN55A, GLN55C, GLU127A, GLU38A, GLU38C, GLU54A, GLU54C, GLU56A, GLU56C, GLU61A, GLU61C, GLY107C, GLY112A, GLY112C, GLY113A, GLY113C, GLY12C, GLY42A, GLY42C, GLY53A, GLY53C, GLY79C, GLY80A, GLY80C, GLY81A, GLY81C, GLY9C, ILE37C, ILE45A, ILE45C, ILE48A, ILE48C, ILE60A, ILE60C, LEU10A, LEU10C, LEU132A, LEU132C, LYS128A, LYS128C, LYS135A, LYS15A, LYS15C, MET133A, PHE49A, PHE49C, PHE57A, PHE57C, PRO11A, PRO11C, SER16C, SER44A, SER44C, THR111A, THR111C, THR33C, THR41A, THR41C, THR51A, THR51C, THR84A, TYR129A, TYR129C, TYR140C, VAL108A, VAL108C, VAL35C
• A-D: ALA23A, ALA50D, ARG20A, ARG20D, ARG40A, ARG40D, ARG43D, ASP47D, ASP52D, ASP71A, ASP73A, GLN39A, GLN39D, GLU38D, GLY27A, GLY29A, GLY42A, GLY42D, GLY74A, HIS72A, ILE45D, LEU30A, LEU31A, LYS24A, SER44D, THR41D, THR51D, VAL116D, VAL28A, VAL35A, VAL35D, VAL75A
• B-C: ALA23C, ALA25C, ALA50B, ARG20C, ARG40B, ARG43B, ASP47B, ASP52B, ASP73C, GLN39B, GLN39C, GLU38B, GLY27C, GLY29C, GLY42B, GLY74C, HIS72C, ILE48B, LEU30C, LEU31C, LYS24C, SER44B, THR41B, THR51B, VAL28C, VAL35B, VAL35C, VAL75C
• B-D: ALA121B, ALA121D, ALA126B, ALA126D, ALA46B, ALA46D, ALA50B, ALA50D, ARG109D, ARG117B, ARG117D, ARG125B, ARG125D, ARG58D, ASN114B, ASN114D, ASP124B, ASP124D, ASP47B, ASP47D, ASP52B, ASP52D, GLN55B, GLN55D, GLU127B, GLU127D, GLU54B, GLU54D, GLY112B, GLY112D, GLY113B, GLY122B, GLY122D, GLY53B, GLY53D, ILE45B, ILE45D, ILE48B, ILE48D, LEU119B, LEU119D, LEU120B, LEU120D, LYS128B, LYS128D, PHE49B, PHE49D, PRO118B, PRO118D, PRO123B, PRO123D, SER44B, THR51B, THR51D, VAL108B, VAL108D, VAL116B, VAL116D
• C-D: ALA105C, ALA105D, ALA157C, ALA157D, ALA23D, ALA25C, ALA25D, ARG109C, ARG109D, ARG110C, ARG110D, ARG125C, ARG125D, ARG152C, ARG152D, ARG153C, ARG153D, ARG160C, ARG160D, ARG20C, ARG20D, ARG21C, ARG21D, ASN114D, ASN151C, ASN151D, ASN154C, ASN154D, GLU106C, GLU106D, GLY107C, GLY107D, GLY112C, GLY112D, GLY113C, GLY113D, GLY156C, GLY156D, ILE102D, LEU22C, LEU22D, LEU30D, LYS24C, LYS24D, PRO155C, PRO155D, SER16C, SER16D, THR111C, THR111D, THR115D, THR150C, THR150D, THR17C, THR17D, VAL108C, VAL108D, VAL159C, VAL159D, VAL35D