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: PZY5N

Calculation Name: 1L2Y-A-MD4-36200ps

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 -55308.211844
FMO2-HF: Nuclear repulsion 47869.282616
FMO2-HF: Total energy -7438.929228
FMO2-MP2: Total energy -7461.28249


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.
22.00320.47718.696-7.591-9.5780.03
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 : 0.879 / q_NPA : 0.940
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].
33TYR00.0640.0582.7542.8176.9531.734-2.261-3.6080.001
44ILE00.035-0.0071.766-2.808-9.16516.916-5.268-5.2920.028
55GLN0-0.052-0.0353.6783.5974.2920.046-0.062-0.6780.001
66TRP0-0.007-0.0095.7283.3083.3080.0000.0000.0000.000
77LEU00.0260.0135.6621.9891.9890.0000.0000.0000.000
88LYS10.8810.9557.90230.84430.8440.0000.0000.0000.000
99ASP-1-0.790-0.8909.667-23.020-23.0200.0000.0000.0000.000
1010GLY00.0170.02211.5141.5371.5370.0000.0000.0000.000
1111GLY0-0.008-0.02010.4920.5270.5270.0000.0000.0000.000
1212PRO0-0.0330.01211.3070.5940.5940.0000.0000.0000.000
1313SER0-0.030-0.01514.6600.5100.5100.0000.0000.0000.000
1414SER0-0.007-0.00212.8640.0860.0860.0000.0000.0000.000
1515GLY00.021-0.00615.1050.4920.4920.0000.0000.0000.000
1616ARG10.7890.8979.01527.58327.5830.0000.0000.0000.000
1717PRO00.0670.04313.748-0.353-0.3530.0000.0000.0000.000
1818PRO0-0.054-0.0259.066-0.777-0.7770.0000.0000.0000.000
1919PRO0-0.053-0.0536.2650.1930.1930.0000.0000.0000.000
2020SER-1-0.919-0.9307.750-25.116-25.1160.0000.0000.0000.000