FMODB ID: P92K2
Calculation Name: 1L2Y-A-MD50-63600ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-09
Reference:
Modeling method
Optimization | BaseStructure_original |
---|---|
Restraint | BaseStructure_original |
Protonation | BaseStructure_original |
Complement | No |
Water | No |
Procedure | Manual calculation |
FMO calculation
FMO method | FMO2-MP2/6-31G(d) |
---|---|
Fragmentation | Auto |
Number of fragment | 10 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -23614.26821 |
---|---|
FMO2-HF: Nuclear repulsion | 19012.059165 |
FMO2-HF: Total energy | -4602.209045 |
FMO2-MP2: Total energy | -4615.656424 |
3D Structure
Ligand structure
Ligand Interaction
Ligand binding energy
"IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
N/A | N/A | N/A | N/A | N/A | N/A |
Interactive mode: IFIE and PIEDA for fragment #1(:1:GLN )
Summations of interaction energy for
fragment #1(:1:GLN )
IFIE [kcal/mol] | PIEDA [kcal/mol] | Charge transfer value [e] | |||
---|---|---|---|---|---|
IFIE SUMIFIE SUM at MP2 level. | ESElectro static interaction energy. | EXExchange-repulsion energy. | CT+mixCharge transfer and mixing terms energy. | DI(MP2)Dispersion energy. | q(I=>J)Charge transfer value from I to J fragments. |
-138.252 | -129.779 | 31.816 | -18.018 | -22.273 | -0.191 |
Interaction energy analysis for fragmet #1(:1:GLN )
frag_NumFragment number. | ChainChain species. | Res #Residue number. | RES3-letter code of amino acid residue, ligand and solvent molecule. | FCHARGEFormal charge [e]. | q_MullikenFragment charge evaluated by Mulliken charge [e]. | q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e]. | DISTDistance from Ligand [Å]. | TotalIFIE at MP2 level [kcal/mol]. | ESElectro static interaction energy by PIEDA [kcal/mol]. | EXExchange-repulsion energy by PIEDA [kcal/mol]. | CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol]. | DI(MP2)Dispersion energy by PIEDA [kcal/mol]. | q(I=>J)Charge transfer value from I to J fragmens [e]. |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
3 | 3 | GLN | 0 | 0.010 | 0.005 | 2.438 | -1.118 | 3.323 | 2.328 | -2.221 | -4.548 | -0.011 | |
4 | 4 | GLN | 0 | 0.108 | 0.052 | 2.973 | -14.277 | -13.252 | 0.187 | -0.615 | -0.597 | -0.007 | |
5 | 5 | GLN | 0 | -0.026 | 0.003 | 3.384 | -0.466 | 0.441 | 0.005 | -0.356 | -0.556 | -0.001 | |
6 | 6 | GLN | 0 | 0.011 | -0.003 | 1.778 | -57.570 | -59.056 | 18.292 | -9.025 | -7.781 | -0.110 | |
7 | 7 | GLN | 0 | 0.009 | -0.001 | 2.355 | 8.112 | 10.025 | 3.538 | -1.460 | -3.991 | -0.009 | |
8 | 8 | GLN | 0 | -0.027 | -0.026 | 3.840 | 0.871 | 0.986 | 0.007 | -0.027 | -0.096 | 0.000 | |
9 | 9 | GLN | 0 | -0.048 | -0.035 | 7.597 | -0.349 | -0.349 | 0.000 | 0.000 | 0.000 | 0.000 | |
10 | 10 | GLN | -1 | -0.845 | -0.890 | 2.132 | -73.455 | -71.897 | 7.459 | -4.314 | -4.704 | -0.053 |