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: P3Q4L

Calculation Name: 1L2Y-A-MD4-30900ps

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 -55699.773443
FMO2-HF: Nuclear repulsion 48260.852147
FMO2-HF: Total energy -7438.921297
FMO2-MP2: Total energy -7461.287564


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.
-21.521-17.34315.765-8.281-11.662-0.003
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 : 0.872 / q_NPA : 0.928
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   
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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].
33TYR00.1060.0692.5844.8027.8842.097-1.703-3.4760.012
44ILE00.0240.0092.052-4.540-4.5408.036-2.943-5.0930.030
55GLN0-0.004-0.0402.044-31.473-30.3775.632-3.635-3.093-0.045
66TRP00.0850.0655.4853.6463.6460.0000.0000.0000.000
77LEU0-0.034-0.0296.1663.0413.0410.0000.0000.0000.000
88LYS10.8840.9446.40934.17134.1710.0000.0000.0000.000
99ASP-1-0.919-0.9409.692-26.295-26.2950.0000.0000.0000.000
1010GLY00.0180.00111.6961.8311.8310.0000.0000.0000.000
1111GLY0-0.032-0.02910.2251.2061.2060.0000.0000.0000.000
1212PRO0-0.042-0.03311.1920.2740.2740.0000.0000.0000.000
1313SER0-0.0520.00114.1510.9850.9850.0000.0000.0000.000
1414SER0-0.034-0.00912.6630.1280.1280.0000.0000.0000.000
1515GLY00.0630.03014.7910.3770.3770.0000.0000.0000.000
1616ARG10.9160.9558.21330.54530.5450.0000.0000.0000.000
1717PRO00.0290.00613.092-0.492-0.4920.0000.0000.0000.000
1818PRO0-0.051-0.0198.829-1.429-1.4290.0000.0000.0000.000
1919PRO0-0.0020.0006.2480.2770.2770.0000.0000.0000.000
2020SER-1-0.957-0.9715.564-38.575-38.5750.0000.0000.0000.000