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: XN1RQ

Calculation Name: 1L2Y-A-MD4-49100ps

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 -55353.393858
FMO2-HF: Nuclear repulsion 47914.415567
FMO2-HF: Total energy -7438.978291
FMO2-MP2: Total energy -7461.343233


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.
22.17520.24318.812-7.564-9.3140.036
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 : 0.923 / q_NPA : 0.951
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].
33TYR00.0910.0632.3780.0093.1971.924-2.097-3.0150.007
44ILE00.009-0.0231.756-7.308-13.24916.849-5.171-5.7370.027
55GLN0-0.044-0.0193.708-1.374-0.7040.040-0.287-0.4220.002
66TRP00.0460.0245.1653.7783.929-0.001-0.009-0.1400.000
77LEU00.002-0.0025.7042.4982.4980.0000.0000.0000.000
88LYS10.8850.9375.18445.06245.0620.0000.0000.0000.000
99ASP-1-0.802-0.8799.146-24.730-24.7300.0000.0000.0000.000
1010GLY00.0180.00411.3271.8831.8830.0000.0000.0000.000
1111GLY0-0.0090.00410.7291.1191.1190.0000.0000.0000.000
1212PRO0-0.042-0.03411.6230.0370.0370.0000.0000.0000.000
1313SER00.0010.01815.0240.5030.5030.0000.0000.0000.000
1414SER0-0.0230.01512.355-0.097-0.0970.0000.0000.0000.000
1515GLY0-0.010-0.01614.4980.6780.6780.0000.0000.0000.000
1616ARG10.8070.8869.83525.49525.4950.0000.0000.0000.000
1717PRO00.0120.02013.985-0.114-0.1140.0000.0000.0000.000
1818PRO00.025-0.00310.238-1.132-1.1320.0000.0000.0000.000
1919PRO0-0.065-0.0336.6750.4050.4050.0000.0000.0000.000
2020SER-1-0.944-0.9608.967-24.537-24.5370.0000.0000.0000.000