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: P529Z

Calculation Name: 1L2Y-A-MD4-51800ps

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 -55268.694472
FMO2-HF: Nuclear repulsion 47829.61917
FMO2-HF: Total energy -7439.075303
FMO2-MP2: Total energy -7461.408482


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.
11.32910.73416.274-6.15-9.5280.023
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 : 0.870 / q_NPA : 0.920
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].
33TYR00.0600.0372.7384.5077.4521.307-1.496-2.7560.006
44ILE00.0580.0031.826-7.466-11.43814.919-4.512-6.4340.015
55GLN0-0.028-0.0133.705-0.923-0.4910.048-0.142-0.3380.002
66TRP00.0200.0225.7853.8483.8480.0000.0000.0000.000
77LEU00.0360.0186.7412.5342.5340.0000.0000.0000.000
88LYS10.8670.9097.26530.47230.4720.0000.0000.0000.000
99ASP-1-0.779-0.8469.947-25.504-25.5040.0000.0000.0000.000
1010GLY0-0.0030.01511.7271.6011.6010.0000.0000.0000.000
1111GLY00.034-0.01311.1201.2411.2410.0000.0000.0000.000
1212PRO0-0.073-0.03512.0260.0090.0090.0000.0000.0000.000
1313SER00.0170.03415.2360.9620.9620.0000.0000.0000.000
1414SER0-0.042-0.02112.925-0.130-0.1300.0000.0000.0000.000
1515GLY00.0010.00314.9160.8450.8450.0000.0000.0000.000
1616ARG10.7810.8739.11427.15527.1550.0000.0000.0000.000
1717PRO00.020-0.00613.251-0.113-0.1130.0000.0000.0000.000
1818PRO0-0.0250.0019.197-1.278-1.2780.0000.0000.0000.000
1919PRO0-0.062-0.0296.1880.4980.4980.0000.0000.0000.000
2020SER-1-0.915-0.9518.229-26.929-26.9290.0000.0000.0000.000