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: P395L

Calculation Name: 1L2Y-A-MD4-87400ps

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: 2018-03-06

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. 1.20171117
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 -55442.024867
FMO2-HF: Nuclear repulsion 48002.865292
FMO2-HF: Total energy -7439.159574
FMO2-MP2: Total energy -7461.48763


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.
25.6230.0780.375-1.629-3.204-0.011
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 : 0.882 / q_NPA : 0.911
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].
33TYR00.1320.0633.7592.6555.113-0.020-1.005-1.433-0.006
44ILE0-0.0210.0042.5150.2991.7150.394-0.443-1.367-0.005
55GLN0-0.019-0.0263.5742.8153.3990.001-0.181-0.4040.000
66TRP00.0160.0325.4635.3545.3540.0000.0000.0000.000
77LEU00.0120.0058.1543.6983.6980.0000.0000.0000.000
88LYS10.8730.9447.30934.14434.1440.0000.0000.0000.000
99ASP-1-0.843-0.9219.337-28.952-28.9520.0000.0000.0000.000
1010GLY00.0530.02411.4491.9191.9190.0000.0000.0000.000
1111GLY00.014-0.00512.1481.6301.6300.0000.0000.0000.000
1212PRO0-0.020-0.02013.380-0.343-0.3430.0000.0000.0000.000
1313SER0-0.047-0.01516.2230.6460.6460.0000.0000.0000.000
1414SER0-0.039-0.02111.9580.6070.6070.0000.0000.0000.000
1515GLY00.0090.01013.816-0.059-0.0590.0000.0000.0000.000
1616ARG10.8730.9557.90330.70230.7020.0000.0000.0000.000
1717PRO00.020-0.00814.167-0.584-0.5840.0000.0000.0000.000
1818PRO0-0.049-0.01611.573-1.533-1.5330.0000.0000.0000.000
1919PRO0-0.057-0.0327.3480.3930.3930.0000.0000.0000.000
2020SER-1-0.904-0.9459.583-27.771-27.7710.0000.0000.0000.000