FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-04-23

All entries: 37539

Number of unique PDB entries: 7791

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FMODB ID: XYQ92

Calculation Name: 1L2Y-A-MD4-700ps

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L2Y

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: MD

Registration Date: 2018-02-27

Reference:

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization BaseStructure_original
Restraint BaseStructure_original
Protonation BaseStructure_original
Complement BaseStructure_original
Water No
Procedure Auto-FMO protocol ver. 1.20171205
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 20
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software MIZUHO/ABINIT-MP 3.0
Total energy (hartree)
FMO2-HF: Electronic energy -55269.532725
FMO2-HF: Nuclear repulsion 47830.583971
FMO2-HF: Total energy -7438.948754
FMO2-MP2: Total energy -7461.333786


3D Structure
Snapshot
 
Ligand structure

ligand structure
Ligand Interaction
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/AN/AN/AN/AN/AN/A


Interactive mode: IFIE and PIEDA for fragment #1(:1:ASN)


Summations of interaction energy for fragment #1(:1:ASN)
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.
-22.13-17.2354.289-3.508-5.6750.025
Interaction energy analysis for fragmet #1(:1:ASN)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.897 / q_NPA : 0.927
Distance from base fragment(s) [Å]
Dist
Interaction energy by IFIE and PIEDA
[kcal/mol]
| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >
Fragment charge [e]
FCHARGE q_Mulliken
q_NPA q(I=>J)
Residue
Res #    RES   
Sort
Graph Options
X Axis Label
Y Axis Max Y Axis Min
Display   
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].
33TYR00.0730.0562.3524.3928.0054.265-3.199-4.6780.026
44ILE00.023-0.0143.6770.8651.2650.0220.033-0.4550.001
55GLN0-0.012-0.0015.6824.9984.9980.0000.0000.0000.000
66TRP00.0740.0396.8291.9141.9140.0000.0000.0000.000
77LEU00.0110.0007.3962.0822.0820.0000.0000.0000.000
88LYS10.8750.9359.61025.45625.4560.0000.0000.0000.000
99ASP-1-0.856-0.89911.383-22.488-22.4880.0000.0000.0000.000
1010GLY00.0230.01412.8171.1231.1230.0000.0000.0000.000
1111GLY00.0220.00210.8480.7380.7380.0000.0000.0000.000
1212PRO0-0.032-0.01411.839-0.002-0.0020.0000.0000.0000.000
1313SER0-0.022-0.01814.1080.6150.6150.0000.0000.0000.000
1414SER0-0.0240.01513.0000.5950.5950.0000.0000.0000.000
1515GLY0-0.0030.00515.3490.2730.2730.0000.0000.0000.000
1616ARG10.8220.88310.81223.35523.3550.0000.0000.0000.000
1717PRO00.0450.01512.258-0.451-0.4510.0000.0000.0000.000
1818PRO0-0.035-0.0097.764-0.921-0.9210.0000.0000.0000.000
1919PRO0-0.102-0.0724.410-0.157-0.056-0.001-0.010-0.0900.000
2020SER-1-0.910-0.9213.815-64.517-63.7360.003-0.332-0.452-0.002