FMODB ID: V2YR1
Calculation Name: 1L2Y-A-MD57-66400ps
Preferred Name:
Target Type:
Ligand Name:
ligand 3-letter code:
PDB ID: 2OTU
Chain ID: A
UniProt ID: A2NN81
Base Structure: MD
Registration Date: 2019-08-13
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 |
LigandResidueName | |
LigandFragmentNumber | 0 |
LigandCharge | |
Software | MIZUHO/ABINIT-MP 3.0 |
Total energy (hartree)
FMO2-HF: Electronic energy | -24665.265281 |
---|---|
FMO2-HF: Nuclear repulsion | 20063.018636 |
FMO2-HF: Total energy | -4602.246645 |
FMO2-MP2: Total energy | -4615.664619 |
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. |
-85.272 | -77.636 | 12.257 | -8.484 | -11.408 | -0.074 |
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 | 0.052 | 0.006 | 2.869 | -0.384 | 1.992 | 0.227 | -1.164 | -1.439 | -0.006 | |
4 | 4 | GLN | 0 | 0.028 | 0.013 | 5.492 | 1.099 | 1.099 | 0.000 | 0.000 | 0.000 | 0.000 | |
5 | 5 | GLN | 0 | 0.010 | 0.013 | 6.412 | -2.648 | -2.648 | 0.000 | 0.000 | 0.000 | 0.000 | |
6 | 6 | GLN | 0 | -0.023 | -0.003 | 2.580 | -4.182 | -2.824 | 0.456 | -0.616 | -1.198 | 0.001 | |
7 | 7 | GLN | 0 | 0.011 | 0.030 | 1.855 | -21.312 | -22.145 | 8.393 | -3.862 | -3.698 | -0.052 | |
8 | 8 | GLN | 0 | -0.003 | -0.027 | 2.478 | -23.840 | -20.195 | 3.153 | -2.368 | -4.430 | -0.012 | |
9 | 9 | GLN | 0 | -0.079 | -0.037 | 3.364 | -5.224 | -4.134 | 0.028 | -0.474 | -0.643 | -0.005 | |
10 | 10 | GLN | -1 | -0.878 | -0.936 | 6.058 | -28.781 | -28.781 | 0.000 | 0.000 | 0.000 | 0.000 |