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

tag_button

FMODB ID: P433N

Calculation Name: 1L2Y-A-MD4-13600ps

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 -54962.452658
FMO2-HF: Nuclear repulsion 47523.461445
FMO2-HF: Total energy -7438.991213
FMO2-MP2: Total energy -7461.297512


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.
29.78633.0410.68-1.176-2.76-0.006
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 : 0.894 / q_NPA : 0.931
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].
33TYR00.1320.0713.7514.7015.971-0.003-0.448-0.819-0.001
44ILE0-0.012-0.0042.7183.2954.6110.681-0.468-1.530-0.004
55GLN00.001-0.0203.695-1.769-1.1000.002-0.260-0.411-0.001
66TRP00.0150.0326.1643.5663.5660.0000.0000.0000.000
77LEU00.008-0.0077.1233.0323.0320.0000.0000.0000.000
88LYS10.8990.9466.90838.19038.1900.0000.0000.0000.000
99ASP-1-0.808-0.86210.234-26.202-26.2020.0000.0000.0000.000
1010GLY00.018-0.01312.4212.1312.1310.0000.0000.0000.000
1111GLY00.0000.00812.5891.0501.0500.0000.0000.0000.000
1212PRO0-0.068-0.01313.3210.4060.4060.0000.0000.0000.000
1313SER0-0.035-0.03216.5820.7260.7260.0000.0000.0000.000
1414SER0-0.0090.01714.4490.2970.2970.0000.0000.0000.000
1515GLY00.028-0.00116.5320.6760.6760.0000.0000.0000.000
1616ARG10.8330.8949.21429.28029.2800.0000.0000.0000.000
1717PRO00.0450.03515.433-0.402-0.4020.0000.0000.0000.000
1818PRO0-0.069-0.04711.194-1.135-1.1350.0000.0000.0000.000
1919PRO0-0.038-0.0137.5470.5800.5800.0000.0000.0000.000
2020SER-1-0.936-0.9599.498-28.636-28.6360.0000.0000.0000.000