FMODB

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

Last updated: 2024-07-23

All entries: 37450

Number of unique PDB entries: 7783

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FMODB ID: QV6JY

Calculation Name: 3TOW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TOW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H7P6

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:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
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 152
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1457228.50064
FMO2-HF: Nuclear repulsion 1396199.163917
FMO2-HF: Total energy -61029.336723
FMO2-MP2: Total energy -61204.751967


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:47:MET)


Summations of interaction energy for fragment #1(A:47:MET)
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.
-5.8311.6847.403-4.729-10.19-0.016
Interaction energy analysis for fragmet #1(A:47:MET)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.022
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].
3A49PRO0-0.011-0.0153.599-1.1810.9570.003-1.096-1.0450.004
4A50ILE0-0.031-0.0045.4230.3570.3570.0000.0000.0000.000
5A51THR0-0.034-0.0487.4260.0140.0140.0000.0000.0000.000
6A52GLY00.0090.01310.7360.0730.0730.0000.0000.0000.000
7A53VAL0-0.027-0.02811.3070.0880.0880.0000.0000.0000.000
8A54GLY00.0140.01213.633-0.060-0.0600.0000.0000.0000.000
9A55VAL0-0.040-0.02016.1930.0710.0710.0000.0000.0000.000
10A56VAL00.0150.01118.089-0.042-0.0420.0000.0000.0000.000
11A57ALA00.0150.00920.6670.0250.0250.0000.0000.0000.000
12A58SER0-0.023-0.00622.7020.0300.0300.0000.0000.0000.000
13A59ARG10.8880.91417.743-0.473-0.4730.0000.0000.0000.000
14A60ASN0-0.020-0.00118.2400.0640.0640.0000.0000.0000.000
15A61ARG10.9180.94920.512-0.182-0.1820.0000.0000.0000.000
16A62ALA00.0360.03716.161-0.034-0.0340.0000.0000.0000.000
17A63PRO00.0010.00316.448-0.008-0.0080.0000.0000.0000.000
18A64THR00.022-0.00516.2460.0540.0540.0000.0000.0000.000
19A65GLY00.0470.03013.451-0.063-0.0630.0000.0000.0000.000
20A66TYR0-0.035-0.00211.585-0.062-0.0620.0000.0000.0000.000
21A67ASP-1-0.858-0.9087.5551.5771.5770.0000.0000.0000.000
22A68VAL0-0.009-0.03810.914-0.149-0.1490.0000.0000.0000.000
23A69VAL0-0.0380.0009.6980.1100.1100.0000.0000.0000.000
24A70ALA0-0.013-0.02812.141-0.137-0.1370.0000.0000.0000.000
25A71GLN0-0.059-0.04613.827-0.089-0.0890.0000.0000.0000.000
26A72THR0-0.026-0.03812.3730.1220.1220.0000.0000.0000.000
27A73ALA0-0.026-0.0178.6480.0650.0650.0000.0000.0000.000
28A74ASP-1-0.848-0.89310.4590.6920.6920.0000.0000.0000.000
29A75GLY00.0280.02313.898-0.084-0.0840.0000.0000.0000.000
30A76VAL0-0.0220.00415.798-0.075-0.0750.0000.0000.0000.000
31A77ASP-1-0.763-0.84616.6280.5120.5120.0000.0000.0000.000
32A78ALA00.011-0.00215.063-0.031-0.0310.0000.0000.0000.000
33A79ASP-1-0.760-0.86317.0200.2840.2840.0000.0000.0000.000
34A80LEU00.0110.00815.757-0.021-0.0210.0000.0000.0000.000
35A81TRP0-0.035-0.02320.083-0.044-0.0440.0000.0000.0000.000
36A82LYS10.9000.96023.880-0.141-0.1410.0000.0000.0000.000
37A83ASP-1-0.775-0.88326.1960.1770.1770.0000.0000.0000.000
38A84GLY0-0.038-0.04529.398-0.003-0.0030.0000.0000.0000.000
39A85LEU00.0270.02132.8330.0000.0000.0000.0000.0000.000
40A86PHE00.0180.00136.415-0.005-0.0050.0000.0000.0000.000
41A87LYS10.8690.93533.960-0.103-0.1030.0000.0000.0000.000
42A88SER00.0440.02434.2030.0050.0050.0000.0000.0000.000
43A89LYS10.7870.88825.031-0.239-0.2390.0000.0000.0000.000
44A90VAL0-0.0210.00126.736-0.005-0.0050.0000.0000.0000.000
45A91THR0-0.015-0.01523.2540.0010.0010.0000.0000.0000.000
46A92ARG10.7930.87820.981-0.190-0.1900.0000.0000.0000.000
47A93TYR0-0.004-0.01816.7750.0130.0130.0000.0000.0000.000
48A94LEU00.0110.01111.635-0.047-0.0470.0000.0000.0000.000
49A95CYS0-0.054-0.01212.7900.0790.0790.0000.0000.0000.000
50A96PHE00.026-0.0046.298-0.204-0.2040.0000.0000.0000.000
51A97THR00.0160.0009.1910.0670.0670.0000.0000.0000.000
52A98ARG10.8880.9402.671-4.449-3.8362.613-0.846-2.379-0.002
53A99SER0-0.0080.0057.366-0.314-0.3140.0000.0000.0000.000
54A100PHE0-0.018-0.0018.0570.0760.0760.0000.0000.0000.000
55A101SER00.0020.01112.5400.0050.0050.0000.0000.0000.000
56A102LYS10.9690.96710.8521.0561.0560.0000.0000.0000.000
57A103GLU-1-0.856-0.91215.896-0.327-0.3270.0000.0000.0000.000
58A104ASN0-0.022-0.02918.675-0.018-0.0180.0000.0000.0000.000
59A105SER0-0.011-0.00315.224-0.008-0.0080.0000.0000.0000.000
60A106HIS00.0240.02516.380-0.100-0.1000.0000.0000.0000.000
61A107LEU0-0.039-0.01318.8980.0240.0240.0000.0000.0000.000
62A108GLY00.0010.01115.3090.0310.0310.0000.0000.0000.000
63A109ASN0-0.060-0.03515.0710.0120.0120.0000.0000.0000.000
64A110VAL00.002-0.00110.515-0.053-0.0530.0000.0000.0000.000
65A111LEU00.0030.0089.4840.1470.1470.0000.0000.0000.000
66A112VAL00.005-0.01110.735-0.195-0.1950.0000.0000.0000.000
67A113ASP-1-0.755-0.86412.899-0.175-0.1750.0000.0000.0000.000
68A114MET0-0.038-0.00312.0770.0440.0440.0000.0000.0000.000
69A115LYS10.8430.90515.3300.1280.1280.0000.0000.0000.000
70A116LEU00.0280.03218.5420.0120.0120.0000.0000.0000.000
71A117ILE00.0230.01820.5900.0030.0030.0000.0000.0000.000
72A118ASP-1-0.795-0.89224.2500.0570.0570.0000.0000.0000.000
73A119ILE0-0.035-0.03327.349-0.011-0.0110.0000.0000.0000.000
74A120LYS10.8010.86729.132-0.018-0.0180.0000.0000.0000.000
75A121ASP-1-0.781-0.85027.791-0.006-0.0060.0000.0000.0000.000
76A122THR00.006-0.00429.185-0.001-0.0010.0000.0000.0000.000
77A123LEU00.0020.00423.5770.0030.0030.0000.0000.0000.000
78A124PRO00.0060.01222.655-0.008-0.0080.0000.0000.0000.000
79A125VAL00.0590.01724.541-0.009-0.0090.0000.0000.0000.000
80A126GLY00.0140.00222.935-0.021-0.0210.0000.0000.0000.000
81A127PHE0-0.027-0.00318.237-0.041-0.0410.0000.0000.0000.000
82A128ILE00.0500.02318.5140.0120.0120.0000.0000.0000.000
83A129PRO00.001-0.01420.4100.0090.0090.0000.0000.0000.000
84A130ILE00.0080.00116.512-0.003-0.0030.0000.0000.0000.000
85A131GLN0-0.077-0.05021.1420.0140.0140.0000.0000.0000.000
86A132GLU-1-0.885-0.93523.6900.0190.0190.0000.0000.0000.000
87A133THR0-0.057-0.03822.4030.0000.0000.0000.0000.0000.000
88A134VAL00.009-0.00718.394-0.017-0.0170.0000.0000.0000.000
89A135ASP-1-0.775-0.87921.7950.1800.1800.0000.0000.0000.000
90A136THR0-0.060-0.04023.533-0.007-0.0070.0000.0000.0000.000
91A137GLN0-0.0180.00825.118-0.009-0.0090.0000.0000.0000.000
92A138GLU-1-0.890-0.93027.2410.0840.0840.0000.0000.0000.000
93A139VAL0-0.0110.00126.7100.0030.0030.0000.0000.0000.000
94A140ALA00.0040.01422.6340.0180.0180.0000.0000.0000.000
95A141PHE00.017-0.01119.2670.0210.0210.0000.0000.0000.000
96A142ARG10.9840.99525.193-0.117-0.1170.0000.0000.0000.000
97A143LYS10.9300.96826.782-0.070-0.0700.0000.0000.0000.000
98A144LYS10.8360.90823.421-0.069-0.0690.0000.0000.0000.000
99A145ARG10.9270.95823.3780.0170.0170.0000.0000.0000.000
100A146LEU00.0250.02815.540-0.013-0.0130.0000.0000.0000.000
101A147CYS0-0.061-0.01619.260-0.012-0.0120.0000.0000.0000.000
102A148ILE00.0240.00815.0160.0120.0120.0000.0000.0000.000
103A149LYS10.8760.94915.9410.3020.3020.0000.0000.0000.000
104A150PHE00.0240.00612.398-0.050-0.0500.0000.0000.0000.000
105A151ILE0-0.0220.00415.6820.0700.0700.0000.0000.0000.000
106A152PRO00.0670.02715.786-0.083-0.0830.0000.0000.0000.000
107A153ARG10.8680.91910.9291.4231.4230.0000.0000.0000.000
108A154ASP-1-0.789-0.89314.631-0.991-0.9910.0000.0000.0000.000
109A155SER0-0.075-0.04017.2370.0980.0980.0000.0000.0000.000
110A156THR0-0.004-0.01413.5800.0780.0780.0000.0000.0000.000
111A157GLU-1-0.869-0.92313.387-0.874-0.8740.0000.0000.0000.000
112A158ALA0-0.043-0.0169.941-0.307-0.3070.0000.0000.0000.000
113A159ALA00.0270.0188.6030.2810.2810.0000.0000.0000.000
114A160ILE0-0.023-0.0057.257-0.334-0.3340.0000.0000.0000.000
115A161CYS0-0.0060.0172.675-1.041-0.3252.577-0.906-2.388-0.007
116A162ASP-1-0.781-0.8682.5053.3836.0982.140-1.547-3.308-0.011
117A163ILE0-0.006-0.0024.489-1.187-1.0720.001-0.037-0.0800.000
118A164ARG10.9120.9584.434-1.446-1.344-0.001-0.002-0.0990.000
119A165ILE00.0150.0118.302-0.224-0.2240.0000.0000.0000.000
120A166MET00.0130.00411.3630.1790.1790.0000.0000.0000.000
121A167GLY00.0740.02613.831-0.065-0.0650.0000.0000.0000.000
122A168ARG10.7980.85417.436-0.200-0.2000.0000.0000.0000.000
123A169THR0-0.043-0.01519.336-0.016-0.0160.0000.0000.0000.000
124A170LYS10.8680.93115.498-0.491-0.4910.0000.0000.0000.000
125A171GLN00.0090.01413.9300.0070.0070.0000.0000.0000.000
126A172ALA0-0.0210.0058.9420.0690.0690.0000.0000.0000.000
127A173PRO00.007-0.0117.417-0.078-0.0780.0000.0000.0000.000
128A174PRO00.0490.0059.661-0.050-0.0500.0000.0000.0000.000
129A175GLN0-0.031-0.0017.0600.0610.0610.0000.0000.0000.000
130A176TYR0-0.086-0.0773.252-0.768-0.2440.023-0.205-0.342-0.001
131A177THR0-0.0020.0068.845-0.011-0.0110.0000.0000.0000.000
132A178PHE0-0.0030.00211.7880.0370.0370.0000.0000.0000.000
133A179ILE0-0.002-0.01113.585-0.056-0.0560.0000.0000.0000.000
134A180GLY0-0.006-0.00616.095-0.027-0.0270.0000.0000.0000.000
135A181GLU-1-0.816-0.88117.1200.2480.2480.0000.0000.0000.000
136A182LEU0-0.020-0.00819.159-0.035-0.0350.0000.0000.0000.000
137A183ASN0-0.042-0.03720.1970.0020.0020.0000.0000.0000.000
138A184SER00.0070.01521.9920.0090.0090.0000.0000.0000.000
139A185MET0-0.0120.01516.7350.0410.0410.0000.0000.0000.000
140A186GLY0-0.0010.00216.138-0.039-0.0390.0000.0000.0000.000
141A187ILE0-0.005-0.01412.8010.0860.0860.0000.0000.0000.000
142A188TRP00.0390.0049.526-0.104-0.1040.0000.0000.0000.000
143A189TYR00.003-0.0147.8290.1650.1650.0000.0000.0000.000
144A190ARG10.9430.9803.147-0.1830.4090.047-0.090-0.5490.001
145A191MET00.0020.0205.551-0.139-0.1390.0000.0000.0000.000
146A192GLY0-0.005-0.0095.060-0.195-0.1950.0000.0000.0000.000
147A193HIS00.001-0.0245.8940.5370.5370.0000.0000.0000.000
148A194HIS00.0710.0327.718-0.340-0.3400.0000.0000.0000.000
149A195HIS00.0190.0187.859-0.391-0.3910.0000.0000.0000.000
150A196HIS0-0.114-0.0659.090-0.006-0.0060.0000.0000.0000.000
151A197HIS0-0.041-0.01810.9860.1700.1700.0000.0000.0000.000
152A198HIS0-0.0200.0056.006-0.070-0.0700.0000.0000.0000.000