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: P9462

Calculation Name: 1L2Y-A-MD4-87200ps

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 -55399.09113
FMO2-HF: Nuclear repulsion 47960.052769
FMO2-HF: Total energy -7439.038361
FMO2-MP2: Total energy -7461.408389


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.
27.47430.4770.02-1.012-2.013-0.006
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 : 0.908
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].
33TYR00.0650.0533.6534.2446.155-0.007-0.776-1.129-0.005
44ILE00.0340.0143.3302.8833.6080.028-0.163-0.591-0.001
55GLN0-0.044-0.0203.8642.4392.806-0.001-0.073-0.2930.000
66TRP00.0500.0175.6674.2574.2570.0000.0000.0000.000
77LEU00.0270.0108.3583.5043.5040.0000.0000.0000.000
88LYS10.8810.9507.90034.66234.6620.0000.0000.0000.000
99ASP-1-0.818-0.9129.897-27.384-27.3840.0000.0000.0000.000
1010GLY00.0600.02511.8542.0292.0290.0000.0000.0000.000
1111GLY0-0.025-0.02612.2111.3561.3560.0000.0000.0000.000
1212PRO0-0.023-0.00713.387-0.030-0.0300.0000.0000.0000.000
1313SER0-0.035-0.00516.5500.5980.5980.0000.0000.0000.000
1414SER0-0.037-0.00812.8960.6220.6220.0000.0000.0000.000
1515GLY0-0.0060.00114.8540.0410.0410.0000.0000.0000.000
1616ARG10.8400.9158.09630.12830.1280.0000.0000.0000.000
1717PRO00.0300.01914.776-0.402-0.4020.0000.0000.0000.000
1818PRO0-0.0180.00111.213-1.286-1.2860.0000.0000.0000.000
1919PRO0-0.090-0.0587.0690.3670.3670.0000.0000.0000.000
2020SER-1-0.923-0.9438.791-30.554-30.5540.0000.0000.0000.000