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: QNQVY

Calculation Name: 2EPI-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EPI

Chain ID: A

ChEMBL ID:

UniProt ID: Q58452

Base Structure: X-ray

Registration Date: 2025-07-10

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 190
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -688137.277839
FMO2-HF: Nuclear repulsion 650131.806317
FMO2-HF: Total energy -38005.471522
FMO2-MP2: Total energy -38117.1937


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:2:ILE)


Summations of interaction energy for fragment #1(A:2:ILE)
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.
-3.877-0.8550.054-1.416-1.660.001
Interaction energy analysis for fragmet #1(A:2:ILE)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.097 / q_NPA : 0.005
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].
4A3PHE0-0.0770.0914.569-1.130-0.7590.000-0.134-0.2370.000
5A4MET00.165-0.0862.773-1.9170.3140.054-1.137-1.1480.002
6A4MET0-0.1560.1044.228-0.180-0.108-0.001-0.011-0.0600.000
7A5ARG00.112-0.0953.818-0.0130.3350.001-0.134-0.215-0.001
8A5ARG10.7311.0075.885-0.142-0.1420.0000.0000.0000.000
9A6LYS00.130-0.0736.119-0.199-0.1990.0000.0000.0000.000
10A6LYS10.8001.0308.432-0.925-0.9250.0000.0000.0000.000
11A7VAL0-0.035-0.1388.9510.0090.0090.0000.0000.0000.000
12A7VAL0-0.0090.12110.840-0.019-0.0190.0000.0000.0000.000
13A8VAL00.104-0.07512.4600.0320.0320.0000.0000.0000.000
14A8VAL0-0.0910.08115.407-0.003-0.0030.0000.0000.0000.000
15A9ALA00.083-0.11916.025-0.015-0.0150.0000.0000.0000.000
16A9ALA0-0.0580.10116.961-0.004-0.0040.0000.0000.0000.000
17A10GLU00.093-0.13118.4860.0170.0170.0000.0000.0000.000
18A10GLU-1-1.036-0.83522.7910.1090.1090.0000.0000.0000.000
19A11VAL00.031-0.13022.076-0.012-0.0120.0000.0000.0000.000
20A11VAL0-0.0530.11521.088-0.002-0.0020.0000.0000.0000.000
21A12SER00.017-0.08623.7890.0080.0080.0000.0000.0000.000
22A12SER00.0070.09827.959-0.002-0.0020.0000.0000.0000.000
23A13ILE00.082-0.10327.522-0.005-0.0050.0000.0000.0000.000
24A13ILE0-0.0670.13225.9520.0000.0000.0000.0000.0000.000
25A14ILE00.068-0.14129.4620.0040.0040.0000.0000.0000.000
26A14ILE0-0.0820.12531.9980.0000.0000.0000.0000.0000.000
27A15PRO0-0.023-0.08533.122-0.005-0.0050.0000.0000.0000.000
28A16LEU00.065-0.01735.2080.0040.0040.0000.0000.0000.000
29A16LEU0-0.1120.09636.878-0.001-0.0010.0000.0000.0000.000
30A17GLY00.093-0.07038.468-0.003-0.0030.0000.0000.0000.000
31A18LYS00.026-0.07240.7610.0010.0010.0000.0000.0000.000
32A18LYS10.8891.12744.776-0.008-0.0080.0000.0000.0000.000
33A19GLY00.009-0.09143.5310.0000.0000.0000.0000.0000.000
34A20ALA00.117-0.00543.2710.0000.0000.0000.0000.0000.000
35A20ALA0-0.0810.12045.1890.0000.0000.0000.0000.0000.000
36A21SER00.091-0.08740.8480.0010.0010.0000.0000.0000.000
37A21SER0-0.0360.06540.9700.0010.0010.0000.0000.0000.000
38A22VAL0-0.055-0.12337.011-0.003-0.0030.0000.0000.0000.000
39A22VAL00.0420.15435.6550.0000.0000.0000.0000.0000.000
40A23SER00.108-0.07135.3650.0010.0010.0000.0000.0000.000
41A23SER0-0.0210.08836.503-0.001-0.0010.0000.0000.0000.000
42A24LYS00.073-0.09134.6360.0050.0050.0000.0000.0000.000
43A24LYS10.8881.07936.932-0.026-0.0260.0000.0000.0000.000
44A25TYR00.065-0.11133.4920.0020.0020.0000.0000.0000.000
45A25TYR0-0.0320.11833.3320.0000.0000.0000.0000.0000.000
46A26VAL00.106-0.08230.847-0.001-0.0010.0000.0000.0000.000
47A26VAL0-0.0500.10430.3640.0000.0000.0000.0000.0000.000
48A27LYS00.122-0.08529.7300.0070.0070.0000.0000.0000.000
49A27LYS10.8251.05932.093-0.046-0.0460.0000.0000.0000.000
50A28LYS00.082-0.08429.6710.0070.0070.0000.0000.0000.000
51A28LYS10.7230.98930.252-0.011-0.0110.0000.0000.0000.000
52A29ALA00.123-0.09627.083-0.001-0.0010.0000.0000.0000.000
53A29ALA0-0.0710.11126.6440.0000.0000.0000.0000.0000.000
54A30ILE00.118-0.09125.3540.0030.0030.0000.0000.0000.000
55A30ILE0-0.1220.07225.7290.0010.0010.0000.0000.0000.000
56A31GLU00.056-0.12124.8330.0160.0160.0000.0000.0000.000
57A31GLU-1-1.035-0.86427.8090.0790.0790.0000.0000.0000.000
58A32VAL00.028-0.11124.3010.0060.0060.0000.0000.0000.000
59A32VAL0-0.0910.10422.416-0.002-0.0020.0000.0000.0000.000
60A33PHE00.089-0.08220.723-0.004-0.0040.0000.0000.0000.000
61A33PHE0-0.0240.09020.8260.0010.0010.0000.0000.0000.000
62A34LYS00.020-0.09219.9410.0230.0230.0000.0000.0000.000
63A34LYS10.8411.05923.249-0.122-0.1220.0000.0000.0000.000
64A35LYS00.068-0.08221.0380.0160.0160.0000.0000.0000.000
65A35LYS10.7630.97821.440-0.021-0.0210.0000.0000.0000.000
66A36TYR00.035-0.09017.033-0.021-0.0210.0000.0000.0000.000
67A36TYR0-0.1680.02715.803-0.013-0.0130.0000.0000.0000.000
68A37ASP00.108-0.09113.714-0.021-0.0210.0000.0000.0000.000
69A37ASP-1-1.034-0.85312.1050.6010.6010.0000.0000.0000.000
70A38LEU00.042-0.14113.3820.0930.0930.0000.0000.0000.000
71A38LEU0-0.0970.09213.564-0.009-0.0090.0000.0000.0000.000
72A39LYS00.076-0.06715.687-0.028-0.0280.0000.0000.0000.000
73A39LYS10.8331.03814.867-0.521-0.5210.0000.0000.0000.000
74A40VAL00.079-0.10717.8540.0020.0020.0000.0000.0000.000
75A40VAL0-0.1180.08220.039-0.006-0.0060.0000.0000.0000.000
76A41GLU00.108-0.09321.058-0.006-0.0060.0000.0000.0000.000
77A41GLU-1-1.046-0.85921.5590.2060.2060.0000.0000.0000.000
78A42THR00.048-0.09023.624-0.003-0.0030.0000.0000.0000.000
79A42THR0-0.0520.05926.3350.0010.0010.0000.0000.0000.000
80A43ASN00.060-0.03626.6150.0020.0020.0000.0000.0000.000
81A43ASN0-0.0530.07426.358-0.010-0.0100.0000.0000.0000.000
82A44ALA00.134-0.10729.186-0.003-0.0030.0000.0000.0000.000
83A44ALA0-0.0830.10033.662-0.001-0.0010.0000.0000.0000.000
84A45MET0-0.057-0.15330.612-0.007-0.0070.0000.0000.0000.000
85A45MET0-0.0870.10630.799-0.002-0.0020.0000.0000.0000.000
86A46GLY00.050-0.09127.378-0.007-0.0070.0000.0000.0000.000
87A47THR0-0.016-0.00524.5220.0030.0030.0000.0000.0000.000
88A47THR00.0040.08522.541-0.002-0.0020.0000.0000.0000.000
89A48VAL00.085-0.07621.653-0.011-0.0110.0000.0000.0000.000
90A48VAL0-0.0710.10220.1360.0020.0020.0000.0000.0000.000
91A49LEU00.054-0.11318.2150.0040.0040.0000.0000.0000.000
92A49LEU0-0.0590.10617.471-0.003-0.0030.0000.0000.0000.000
93A50GLU00.109-0.09314.939-0.014-0.0140.0000.0000.0000.000
94A50GLU-1-0.891-0.81713.4810.5280.5280.0000.0000.0000.000
95A51GLY00.004-0.10111.4380.0160.0160.0000.0000.0000.000
96A52ASP00.1330.0058.7490.0460.0460.0000.0000.0000.000
97A52ASP-1-0.799-0.7847.3300.0490.0490.0000.0000.0000.000
98A53LEU00.069-0.0969.376-0.067-0.0670.0000.0000.0000.000
99A53LEU0-0.0840.09310.1630.0000.0000.0000.0000.0000.000
100A54ASP00.084-0.12910.1280.0330.0330.0000.0000.0000.000
101A54ASP-1-0.977-0.8289.045-0.482-0.4820.0000.0000.0000.000
102A55GLU00.047-0.12911.449-0.047-0.0470.0000.0000.0000.000
103A55GLU-1-0.879-0.79410.958-0.062-0.0620.0000.0000.0000.000
104A56ILE00.098-0.09113.367-0.013-0.0130.0000.0000.0000.000
105A56ILE0-0.0820.09913.948-0.003-0.0030.0000.0000.0000.000
106A57LEU00.073-0.11914.8560.0070.0070.0000.0000.0000.000
107A57LEU0-0.1100.11013.641-0.004-0.0040.0000.0000.0000.000
108A58LYS00.010-0.14815.803-0.004-0.0040.0000.0000.0000.000
109A58LYS10.8051.04312.5960.2450.2450.0000.0000.0000.000
110A59ALA00.100-0.07117.353-0.014-0.0140.0000.0000.0000.000
111A59ALA0-0.0240.12017.8570.0080.0080.0000.0000.0000.000
112A60PHE00.034-0.10619.0880.0030.0030.0000.0000.0000.000
113A60PHE0-0.0990.08919.8680.0000.0000.0000.0000.0000.000
114A61LYS00.110-0.09820.4710.0050.0050.0000.0000.0000.000
115A61LYS10.8611.07821.0190.0950.0950.0000.0000.0000.000
116A62GLU00.089-0.11221.716-0.004-0.0040.0000.0000.0000.000
117A62GLU-1-0.829-0.71322.081-0.003-0.0030.0000.0000.0000.000
118A63ALA00.088-0.07123.342-0.003-0.0030.0000.0000.0000.000
119A63ALA0-0.0310.11923.8480.0030.0030.0000.0000.0000.000
120A64HIS00.094-0.08625.0820.0030.0030.0000.0000.0000.000
121A64HIS0-0.0380.14325.5850.0060.0060.0000.0000.0000.000
122A65SER0-0.029-0.12626.2930.0030.0030.0000.0000.0000.000
123A65SER0-0.0790.05325.690-0.006-0.0060.0000.0000.0000.000
124A66THR00.033-0.08127.571-0.004-0.0040.0000.0000.0000.000
125A66THR0-0.0710.02526.7840.0010.0010.0000.0000.0000.000
126A67VAL00.049-0.09529.3490.0000.0000.0000.0000.0000.000
127A67VAL0-0.0690.09629.7060.0010.0010.0000.0000.0000.000
128A68LEU00.127-0.10830.9900.0030.0030.0000.0000.0000.000
129A68LEU0-0.1340.09930.970-0.001-0.0010.0000.0000.0000.000
130A69ASN00.083-0.07132.194-0.003-0.0030.0000.0000.0000.000
131A69ASN0-0.1910.02632.126-0.004-0.0040.0000.0000.0000.000
132A70ASP00.031-0.08433.816-0.003-0.0030.0000.0000.0000.000
133A70ASP-1-0.923-0.82935.2540.0070.0070.0000.0000.0000.000
134A71VAL00.028-0.09036.0760.0010.0010.0000.0000.0000.000
135A71VAL0-0.0940.06135.4600.0010.0010.0000.0000.0000.000
136A72ASP00.195-0.08636.645-0.002-0.0020.0000.0000.0000.000
137A72ASP-1-1.028-0.84139.852-0.008-0.0080.0000.0000.0000.000
138A73ARG00.115-0.10135.614-0.004-0.0040.0000.0000.0000.000
139A73ARG10.8131.05935.8450.0030.0030.0000.0000.0000.000
140A74VAL00.060-0.14232.2260.0040.0040.0000.0000.0000.000
141A74VAL0-0.0580.14830.6390.0000.0000.0000.0000.0000.000
142A75VAL00.035-0.11131.465-0.006-0.0060.0000.0000.0000.000
143A75VAL0-0.0930.10631.3960.0000.0000.0000.0000.0000.000
144A76SER0-0.008-0.10227.4810.0070.0070.0000.0000.0000.000
145A76SER0-0.0230.04126.5860.0020.0020.0000.0000.0000.000
146A77SER00.009-0.09526.224-0.009-0.0090.0000.0000.0000.000
147A77SER0-0.0270.07826.6800.0000.0000.0000.0000.0000.000
148A78LEU00.140-0.09621.6170.0100.0100.0000.0000.0000.000
149A78LEU0-0.0830.11518.347-0.001-0.0010.0000.0000.0000.000
150A79LYS00.051-0.10721.515-0.013-0.0130.0000.0000.0000.000
151A79LYS10.8811.08221.599-0.086-0.0860.0000.0000.0000.000
152A80ILE00.054-0.12717.0870.0160.0160.0000.0000.0000.000
153A80ILE0-0.0440.14114.9990.0000.0000.0000.0000.0000.000
154A81ASP00.098-0.09117.007-0.025-0.0250.0000.0000.0000.000
155A81ASP-1-1.005-0.84417.9510.1980.1980.0000.0000.0000.000
156A82GLU00.127-0.11113.6030.0410.0410.0000.0000.0000.000
157A82GLU-1-0.908-0.77210.2810.2580.2580.0000.0000.0000.000
158A83ARG00.015-0.10513.597-0.045-0.0450.0000.0000.0000.000
159A83ARG10.7130.95314.628-0.268-0.2680.0000.0000.0000.000
160A84LYS00.124-0.07611.6630.0660.0660.0000.0000.0000.000
161A84LYS10.8961.06611.934-0.173-0.1730.0000.0000.0000.000
162A85ASP00.041-0.08612.6600.0430.0430.0000.0000.0000.000
163A85ASP-1-0.822-0.76516.7440.2470.2470.0000.0000.0000.000
164A86LYS00.014-0.09614.365-0.004-0.0040.0000.0000.0000.000
165A86LYS10.8641.03216.282-0.247-0.2470.0000.0000.0000.000
166A87GLU00.203-0.09312.0820.0190.0190.0000.0000.0000.000
167A87GLU-1-0.997-0.81711.8640.6800.6800.0000.0000.0000.000
168A88ASN0-0.032-0.10011.757-0.094-0.0940.0000.0000.0000.000
169A88ASN0-0.0550.10510.372-0.076-0.0760.0000.0000.0000.000
170A89THR00.092-0.05813.1110.0390.0390.0000.0000.0000.000
171A89THR0-0.0180.06213.226-0.021-0.0210.0000.0000.0000.000
172A90ILE00.126-0.10115.340-0.031-0.0310.0000.0000.0000.000
173A90ILE0-0.0140.14417.6990.0010.0010.0000.0000.0000.000
174A91GLU00.109-0.11018.381-0.038-0.0380.0000.0000.0000.000
175A91GLU-1-0.959-0.81118.4010.3760.3760.0000.0000.0000.000
176A92ARG00.118-0.09018.215-0.035-0.0350.0000.0000.0000.000
177A92ARG10.7761.01116.338-0.335-0.3350.0000.0000.0000.000
178A93LYS0-0.017-0.11719.352-0.021-0.0210.0000.0000.0000.000
179A93LYS10.8001.01718.476-0.212-0.2120.0000.0000.0000.000
180A94LEU00.080-0.09420.998-0.020-0.0200.0000.0000.0000.000
181A94LEU0-0.0350.12022.8170.0000.0000.0000.0000.0000.000
182A95LYS00.160-0.06522.970-0.021-0.0210.0000.0000.0000.000
183A95LYS10.7741.01521.929-0.275-0.2750.0000.0000.0000.000
184A96ALA00.077-0.07523.305-0.014-0.0140.0000.0000.0000.000
185A96ALA0-0.1550.05722.6010.0020.0020.0000.0000.0000.000
186A97ILE0-0.019-0.15224.572-0.010-0.0100.0000.0000.0000.000
187A97ILE0-0.0960.10925.1820.0000.0000.0000.0000.0000.000
188A98GLY0-0.029-0.10427.235-0.011-0.0110.0000.0000.0000.000
189A99GLU0-0.089-0.04127.391-0.006-0.0060.0000.0000.0000.000
190A99GLU-1-0.922-0.94427.3160.1290.1290.0000.0000.0000.000