FMODB

FMODB: The database of quantum mechanical data based on the FMO method

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: 98RG2

Calculation Name: 2FQM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FQM

Chain ID: A

ChEMBL ID:

UniProt ID: P04880

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 65
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -321650.685512
FMO2-HF: Nuclear repulsion 295821.977611
FMO2-HF: Total energy -25828.707901
FMO2-MP2: Total energy -25903.925905


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(A:107:ASP)


Summations of interaction energy for fragment #1(A:107:ASP)
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.
2.7774.423-0.011-0.837-0.7980.005
Interaction energy analysis for fragmet #1(A:107:ASP)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.965
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].
3A109LYS10.9210.9583.844-31.689-30.043-0.011-0.837-0.7980.005
4A110GLN0-0.0070.0116.083-0.651-0.6510.0000.0000.0000.000
5A111PRO0-0.039-0.0318.863-0.713-0.7130.0000.0000.0000.000
6A112GLU-1-0.879-0.9449.85123.76123.7610.0000.0000.0000.000
7A113LEU0-0.052-0.03413.164-0.698-0.6980.0000.0000.0000.000
8A114GLU-1-0.859-0.93014.51618.13618.1360.0000.0000.0000.000
9A115SER0-0.052-0.04617.776-0.525-0.5250.0000.0000.0000.000
10A116ASP-1-0.932-0.94621.30912.38912.3890.0000.0000.0000.000
11A117GLU-1-0.930-0.96824.0789.2779.2770.0000.0000.0000.000
12A118HIS0-0.047-0.02527.179-0.093-0.0930.0000.0000.0000.000
13A119GLY0-0.0050.00325.538-0.040-0.0400.0000.0000.0000.000
14A120LYS10.9200.95021.789-11.318-11.3180.0000.0000.0000.000
15A121THR00.0270.01518.062-0.403-0.4030.0000.0000.0000.000
16A122LEU0-0.014-0.00116.2580.4180.4180.0000.0000.0000.000
17A123ARG10.9060.96713.003-19.229-19.2290.0000.0000.0000.000
18A124LEU0-0.008-0.01313.3010.7160.7160.0000.0000.0000.000
19A125THR00.0260.0147.605-0.607-0.6070.0000.0000.0000.000
20A126LEU0-0.036-0.01810.818-0.401-0.4010.0000.0000.0000.000
21A127PRO0-0.0070.0078.8162.2962.2960.0000.0000.0000.000
22A128GLU-1-0.833-0.9415.11934.42234.4220.0000.0000.0000.000
23A129GLY0-0.0280.0057.651-1.359-1.3590.0000.0000.0000.000
24A130LEU0-0.037-0.0189.987-2.356-2.3560.0000.0000.0000.000
25A131SER0-0.019-0.03312.993-0.569-0.5690.0000.0000.0000.000
26A132GLY00.017-0.02116.3970.0410.0410.0000.0000.0000.000
27A133GLU-1-0.884-0.92918.34012.62812.6280.0000.0000.0000.000
28A134GLN00.0890.06215.6840.5180.5180.0000.0000.0000.000
29A135LYS10.9440.98512.860-21.505-21.5050.0000.0000.0000.000
30A136SER0-0.0370.00316.542-0.269-0.2690.0000.0000.0000.000
31A137GLN00.0820.00719.725-0.596-0.5960.0000.0000.0000.000
32A138TRP00.0050.00814.583-0.320-0.3200.0000.0000.0000.000
33A139MET00.010-0.00517.817-0.368-0.3680.0000.0000.0000.000
34A140LEU0-0.021-0.01319.441-0.585-0.5850.0000.0000.0000.000
35A141THR00.0370.03719.803-0.642-0.6420.0000.0000.0000.000
36A142ILE00.0210.01917.189-0.474-0.4740.0000.0000.0000.000
37A143LYS10.9180.94820.866-11.510-11.5100.0000.0000.0000.000
38A144ALA0-0.007-0.01024.061-0.516-0.5160.0000.0000.0000.000
39A145VAL00.0210.01822.513-0.488-0.4880.0000.0000.0000.000
40A146VAL00.0310.02123.664-0.430-0.4300.0000.0000.0000.000
41A147GLN0-0.022-0.03026.215-0.751-0.7510.0000.0000.0000.000
42A148SER00.004-0.00327.835-0.405-0.4050.0000.0000.0000.000
43A149ALA00.0350.01027.808-0.345-0.3450.0000.0000.0000.000
44A150LYS10.8690.95129.889-9.504-9.5040.0000.0000.0000.000
45A151HIS0-0.075-0.02532.494-0.470-0.4700.0000.0000.0000.000
46A152TRP0-0.053-0.03531.477-0.312-0.3120.0000.0000.0000.000
47A153ASN00.0720.04332.2290.4590.4590.0000.0000.0000.000
48A154LEU00.028-0.02126.637-0.110-0.1100.0000.0000.0000.000
49A155ALA0-0.0120.01329.3830.2070.2070.0000.0000.0000.000
50A156GLU-1-0.943-0.96530.4208.4718.4710.0000.0000.0000.000
51A157CYS0-0.142-0.05630.441-0.271-0.2710.0000.0000.0000.000
52A158THR0-0.016-0.00229.8980.1040.1040.0000.0000.0000.000
53A159PHE00.000-0.00920.717-0.033-0.0330.0000.0000.0000.000
54A160GLU-1-0.920-0.95625.00610.33210.3320.0000.0000.0000.000
55A161ALA00.0210.00221.6520.1060.1060.0000.0000.0000.000
56A162SER0-0.037-0.03123.610-0.340-0.3400.0000.0000.0000.000
57A163GLY00.0060.00524.4440.2290.2290.0000.0000.0000.000
58A164GLU-1-0.957-0.96820.31014.89214.8920.0000.0000.0000.000
59A165GLY00.012-0.01021.8800.0040.0040.0000.0000.0000.000
60A166VAL0-0.0080.00720.7510.1020.1020.0000.0000.0000.000
61A167ILE0-0.031-0.00123.733-0.404-0.4040.0000.0000.0000.000
62A168ILE00.0290.00025.3630.1500.1500.0000.0000.0000.000
63A169LYS10.8890.95428.861-9.571-9.5710.0000.0000.0000.000
64A170LYS11.0411.02532.539-8.102-8.1020.0000.0000.0000.000
65A171ARG10.9550.98335.353-7.909-7.9090.0000.0000.0000.000