1ML1

protein engineering with monomeric triosephosphate isomerase: the modelling and structure verification of a seven residue loop

• Total interactions analyzed: 15
• Total true interactions: 8
• Strongest Interaction:
  • Chains: I-K
  • Int. Res.: 76
  • Norm. En. per Res.: -2.4717
• 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-C	-6.2878	6.3493	-107.111	-107.0494	60	14	2	4951	0	16	17
A-E	-14.493	-6.2717	-142.993	-163.7577	73	2	6	6075	2	18	19
A-G	0.0	0.0	-0.0343	-0.0343	2	0	0	7	0	2	3
C-E	-7.0601	1.1943	-120.315	-126.1808	73	10	5	5827	0	15	17
E-G	-8.2143	-12.5738	-78.0984	-98.8865	64	6	7	4494	2	13	12
G-I	-20.7119	-4.5108	-145.994	-171.2167	71	10	4	5902	0	19	19
G-K	-16.3682	7.5758	-149.059	-157.8513	72	20	6	6507	0	18	17
I-K	0.0	-5.0131	-182.834	-187.8471	76	12	7	7219	1	18	21

Interface residues

• A-C: ALA42C, ALA49C, ALA63C, ALA64C, ALA67C, ALA70C, ALA72C, ALA81C, ARG138A, ARG54C, ARG98A, ARG98C, ARG99A, ASN66C, ASN69C, ASP71C, ASP85C, GLN132A, GLN65C, GLU104A, GLU107A, GLU133A, GLU53C, GLU97A, GLY103A, GLY173A, GLY68C, GLY87C, HIS47C, ILE108A, ILE172A, ILE62C, ILE91C, LEU131A, LEU48C, LEU80C, LEU83C, LYS13A, LYS176A, LYS52C, LYS84C, MET50C, PHE45C, PHE86C, PRO18C, SER15A, SER43C, SER82C, SER96A, THR105A, THR130A, THR174A, THR44C, TRP100A, TRP170A, TYR101A, TYR102A, VAL169A, VAL46C, VAL88C
• A-E: ALA171E, ALA49A, ALA63A, ALA64A, ALA67A, ALA70A, ALA72A, ALA81A, ARG138E, ARG54A, ARG98A, ARG98E, ARG99E, ASN11E, ASN66A, ASN69A, ASP19A, ASP71A, ASP85A, GLN132E, GLN65A, GLN65E, GLU104E, GLU129E, GLU133E, GLU135E, GLU53A, GLU97E, GLY103E, GLY173E, GLY175E, GLY235E, GLY68A, GLY87A, HIS47A, HIS95E, ILE108E, ILE172E, ILE62A, ILE91A, LEU131E, LEU48A, LEU80A, LEU83A, LYS13E, LYS176E, LYS239E, LYS52A, LYS84A, MET50A, PHE45A, PHE86A, PRO18A, SER15E, SER17A, SER22A, SER43A, SER82A, SER96E, THR105E, THR130E, THR174E, THR44A, THR44E, THR51A, TRP100E, TRP170E, TYR101E, TYR102E, VAL169E, VAL46A, VAL88A, VAL92A
• A-G: ARG138G, ASP85A
• C-E: ALA171C, ALA42E, ALA49E, ALA63E, ALA64E, ALA67E, ALA70E, ALA72E, ALA81E, ARG54E, ARG98C, ARG98E, ARG99C, ASN66E, ASN69E, ASP19E, ASP71E, ASP85E, GLN132C, GLN65C, GLN65E, GLU104C, GLU133C, GLU53E, GLU97C, GLY103C, GLY16C, GLY16E, GLY173C, GLY175C, GLY235C, GLY68E, GLY87E, HIS47E, HIS95C, ILE108C, ILE172C, ILE62E, ILE91E, LEU131C, LEU238C, LEU48E, LEU80E, LEU83E, LYS13C, LYS176C, LYS239C, LYS52E, LYS84E, MET50E, PHE45E, PHE86E, PRO18E, SER15C, SER17E, SER213C, SER43E, SER82E, SER96C, THR105C, THR130C, THR174C, THR44C, THR44E, THR51E, TRP100C, TRP170C, TYR101C, TYR102C, VAL169C, VAL46E, VAL88E, VAL92E
• E-G: ALA140E, ALA140G, ALA148E, ALA148G, ALA149E, ALA186G, ALA188E, ALA188G, ALA200G, ALA203G, ARG138E, ARG138G, ARG191E, ARG191G, ARG226G, ASN106E, ASN106G, ASP227G, GLN146E, GLN146G, GLN184G, GLU107E, GLU107G, GLU133E, GLU185E, GLU185G, GLY137E, GLY137G, GLY199G, HIS187G, ILE147G, ILE190E, ILE198G, LEU144E, LEU144G, LEU189E, LEU189G, LYS152E, LYS152G, LYS197E, LYS197G, SER136E, SER136G, SER192E, SER192G, SER195E, SER195G, SER196E, SER196G, THR105E, THR139E, THR139G, THR145E, THR145G, TRP193E, TRP193G, VAL141E, VAL141G, VAL142E, VAL142G, VAL143E, VAL143G, VAL194E, VAL194G
• G-I: ALA171I, ALA49G, ALA63G, ALA64G, ALA67G, ALA70G, ALA72G, ALA81G, ARG138I, ARG54G, ARG98G, ARG98I, ARG99I, ASN11I, ASN66G, ASN69G, ASP19G, ASP71G, ASP85G, GLN132I, GLN65G, GLN65I, GLU104I, GLU129I, GLU133I, GLU135I, GLU53G, GLU97I, GLY103I, GLY173I, GLY235I, GLY68G, GLY87G, HIS47G, HIS95I, ILE108I, ILE172I, ILE62G, ILE91G, LEU131I, LEU48G, LEU80G, LEU83G, LYS13I, LYS176I, LYS239I, LYS52G, LYS84G, MET50G, PHE45G, PHE86G, PRO18G, SER15I, SER17G, SER22G, SER43G, SER82G, SER96I, THR105I, THR130I, THR174I, THR44G, THR44I, THR51G, TRP100I, TRP170I, TYR101I, TYR102I, VAL169I, VAL46G, VAL88G
• G-K: ALA171G, ALA49K, ALA63K, ALA64K, ALA67K, ALA70K, ALA72K, ALA81K, ARG138G, ARG54K, ARG98G, ARG98K, ARG99G, ASN66K, ASN69K, ASP19K, ASP71K, ASP85K, GLN132G, GLN65G, GLN65K, GLU104G, GLU107G, GLU129G, GLU133G, GLU53K, GLU97G, GLY103G, GLY16G, GLY173G, GLY175G, GLY68K, GLY87K, HIS47K, HIS95G, ILE108G, ILE172G, ILE62K, ILE91K, LEU131G, LEU238G, LEU48K, LEU80K, LEU83K, LYS13G, LYS176G, LYS239G, LYS52K, LYS84K, MET50K, PHE121K, PHE45K, PHE86K, PRO18K, SER15G, SER17K, SER43K, SER82K, SER96G, THR105G, THR130G, THR174G, THR44G, THR44K, THR51K, TRP100G, TRP170G, TYR101G, TYR102G, VAL169G, VAL46K, VAL88K
• I-K: ALA171K, ALA49I, ALA63I, ALA64I, ALA67I, ALA70I, ALA72I, ALA81I, ARG54I, ARG98I, ARG98K, ARG99K, ASN11K, ASN66I, ASN69I, ASP19I, ASP71I, ASP85I, GLN132K, GLN65I, GLN65K, GLU104K, GLU129K, GLU133K, GLU53I, GLU97K, GLY103K, GLY16I, GLY16K, GLY173K, GLY175K, GLY234K, GLY235K, GLY68I, GLY87I, HIS47I, HIS95K, ILE108K, ILE172K, ILE62I, ILE91I, LEU131K, LEU238K, LEU48I, LEU80I, LEU83I, LYS13K, LYS176K, LYS239K, LYS52I, LYS84I, MET50I, PHE45I, PHE86I, PRO168K, PRO18I, SER15K, SER17I, SER22I, SER43I, SER82I, SER96K, THR105K, THR130K, THR174K, THR44I, THR44K, THR51I, TRP100K, TRP170K, TYR101K, TYR102K, VAL169K, VAL46I, VAL88I, VAL92I