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: JQ149

Calculation Name: 2FB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q812L9

Base Structure: X-ray

Registration Date: 2023-09-24

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 204
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -2146755.474116
FMO2-HF: Nuclear repulsion 2067670.974658
FMO2-HF: Total energy -79084.499457
FMO2-MP2: Total energy -79314.524106


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:SER)


Summations of interaction energy for fragment #1(A:2:SER)
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.
-21.18-23.64621.39-9.683-9.239-0.073
Interaction energy analysis for fragmet #1(A:2:SER)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.020
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].
3A4ALA00.0900.0313.794-2.223-0.596-0.001-0.770-0.8560.005
4A5MET0-0.0160.0045.369-0.399-0.274-0.001-0.006-0.1180.000
5A6HIS0-0.033-0.0234.513-0.217-0.118-0.001-0.007-0.0910.000
6A7GLU-1-0.788-0.8962.542-5.901-2.9730.885-1.856-1.957-0.021
7A8TRP0-0.025-0.0015.298-0.0240.004-0.001-0.001-0.0260.000
8A9GLY00.0410.0148.871-0.056-0.0560.0000.0000.0000.000
9A10LEU00.0010.0015.668-0.007-0.0070.0000.0000.0000.000
10A11SER0-0.006-0.0148.713-0.056-0.0560.0000.0000.0000.000
11A12GLU-1-0.929-0.97910.8210.0840.0840.0000.0000.0000.000
12A13GLU-1-0.891-0.95112.7310.1080.1080.0000.0000.0000.000
13A14LEU0-0.0130.01211.395-0.015-0.0150.0000.0000.0000.000
14A15LYS10.8680.95514.784-0.046-0.0460.0000.0000.0000.000
15A16ILE0-0.011-0.00317.032-0.003-0.0030.0000.0000.0000.000
16A17GLN00.0300.00715.8440.0040.0040.0000.0000.0000.000
17A18THR0-0.028-0.02718.197-0.009-0.0090.0000.0000.0000.000
18A19LYS10.9210.95820.736-0.035-0.0350.0000.0000.0000.000
19A20GLN00.0460.02622.052-0.004-0.0040.0000.0000.0000.000
20A21MET0-0.0220.00023.4990.0010.0010.0000.0000.0000.000
21A22ILE0-0.028-0.01624.488-0.002-0.0020.0000.0000.0000.000
22A23GLU-1-0.899-0.94226.9660.0240.0240.0000.0000.0000.000
23A24ILE0-0.058-0.03326.7260.0010.0010.0000.0000.0000.000
24A25ALA00.0090.00329.5150.0000.0000.0000.0000.0000.000
25A26GLU-1-0.912-0.96630.3220.0020.0020.0000.0000.0000.000
26A27LYS10.9360.97132.809-0.007-0.0070.0000.0000.0000.000
27A28GLU-1-0.845-0.93034.129-0.007-0.0070.0000.0000.0000.000
28A29LEU00.0220.00734.5470.0000.0000.0000.0000.0000.000
29A30SER0-0.114-0.05637.3120.0020.0020.0000.0000.0000.000
30A31ILE0-0.019-0.01538.2530.0010.0010.0000.0000.0000.000
31A32MET0-0.0020.00638.3800.0000.0000.0000.0000.0000.000
32A33ARG10.9350.95740.1730.0010.0010.0000.0000.0000.000
33A34ASN0-0.044-0.02742.8970.0010.0010.0000.0000.0000.000
34A35ALA0-0.009-0.00544.5870.0000.0000.0000.0000.0000.000
35A36ILE0-0.025-0.01046.2740.0000.0000.0000.0000.0000.000
36A37ASP-1-0.917-0.94848.002-0.003-0.0030.0000.0000.0000.000
37A38LYS10.8540.93648.928-0.001-0.0010.0000.0000.0000.000
38A39GLU-1-0.894-0.95751.457-0.008-0.0080.0000.0000.0000.000
39A40ASP-1-1.028-1.00252.423-0.003-0.0030.0000.0000.0000.000
40A41GLU-1-0.961-0.97846.475-0.004-0.0040.0000.0000.0000.000
41A42CYS00.0180.00848.079-0.001-0.0010.0000.0000.0000.000
42A43ILE00.0350.00743.501-0.001-0.0010.0000.0000.0000.000
43A44LEU00.017-0.00442.919-0.001-0.0010.0000.0000.0000.000
44A45CYS0-0.088-0.03742.824-0.002-0.0020.0000.0000.0000.000
45A46LYS10.9830.99439.0890.0090.0090.0000.0000.0000.000
46A47MET0-0.032-0.01737.978-0.002-0.0020.0000.0000.0000.000
47A48GLU-1-0.935-0.96235.749-0.033-0.0330.0000.0000.0000.000
48A49ASP-1-0.863-0.92734.308-0.024-0.0240.0000.0000.0000.000
49A50ILE0-0.024-0.01632.842-0.002-0.0020.0000.0000.0000.000
50A51HIS0-0.002-0.01332.448-0.005-0.0050.0000.0000.0000.000
51A52HIS00.0260.02328.062-0.008-0.0080.0000.0000.0000.000
52A53MET0-0.038-0.00728.560-0.004-0.0040.0000.0000.0000.000
53A54LEU00.0310.00727.583-0.003-0.0030.0000.0000.0000.000
54A55ALA0-0.0090.00527.211-0.007-0.0070.0000.0000.0000.000
55A56ASN0-0.009-0.01424.182-0.018-0.0180.0000.0000.0000.000
56A57VAL0-0.0120.00422.876-0.007-0.0070.0000.0000.0000.000
57A58GLN0-0.039-0.01822.563-0.013-0.0130.0000.0000.0000.000
58A59THR00.0090.00519.833-0.016-0.0160.0000.0000.0000.000
59A60LEU0-0.050-0.01818.407-0.024-0.0240.0000.0000.0000.000
60A61ALA00.0550.02617.524-0.014-0.0140.0000.0000.0000.000
61A62ALA0-0.018-0.00217.842-0.011-0.0110.0000.0000.0000.000
62A63THR0-0.013-0.02013.378-0.039-0.0390.0000.0000.0000.000
63A64TYR0-0.030-0.00713.271-0.039-0.0390.0000.0000.0000.000
64A65TYR0-0.001-0.01213.290-0.010-0.0100.0000.0000.0000.000
65A66ILE0-0.0190.00511.773-0.013-0.0130.0000.0000.0000.000
66A67GLN0-0.037-0.0275.812-0.110-0.1100.0000.0000.0000.000
67A68ALA0-0.011-0.0058.949-0.037-0.0370.0000.0000.0000.000
68A69TYR0-0.043-0.03410.5910.0670.0670.0000.0000.0000.000
69A70LEU00.006-0.0029.4880.0390.0390.0000.0000.0000.000
70A71SER0-0.0060.0195.0100.0210.0210.0000.0000.0000.000
71A72PRO0-0.039-0.0164.058-0.0890.1890.000-0.043-0.2340.000
72A73TYR0-0.034-0.0195.7930.4020.4020.0000.0000.0000.000
73A74THR0-0.057-0.0446.318-0.304-0.3040.0000.0000.0000.000
74A75GLU-1-0.843-0.9052.037-14.197-21.85120.511-6.992-5.865-0.057
75A76SER0-0.032-0.0434.8850.5260.567-0.001-0.009-0.0300.000
76A77SER00.0240.0107.9500.2800.2800.0000.0000.0000.000
77A78SER00.0530.0319.3090.1480.1480.0000.0000.0000.000
78A79PHE00.004-0.00111.1140.1260.1260.0000.0000.0000.000
79A80ILE00.0420.01711.7860.0980.0980.0000.0000.0000.000
80A81THR0-0.010-0.01213.2350.0920.0920.0000.0000.0000.000
81A82THR0-0.025-0.01215.2120.0640.0640.0000.0000.0000.000
82A83ALA00.0050.00717.0470.0390.0390.0000.0000.0000.000
83A84ILE0-0.010-0.00418.2050.0400.0400.0000.0000.0000.000
84A85GLN0-0.007-0.01518.5220.0250.0250.0000.0000.0000.000
85A86HIS0-0.080-0.06021.2300.0380.0380.0000.0000.0000.000
86A87LEU0-0.022-0.01321.6300.0180.0180.0000.0000.0000.000
87A88SER0-0.037-0.04324.0360.0200.0200.0000.0000.0000.000
88A89ALA0-0.018-0.00925.7280.0140.0140.0000.0000.0000.000
89A90ARG10.7720.88424.7050.1950.1950.0000.0000.0000.000
90A91LYS10.9020.96128.8930.1080.1080.0000.0000.0000.000
91A92HIS0-0.0050.00227.207-0.002-0.0020.0000.0000.0000.000
92A93GLY00.0180.00626.969-0.009-0.0090.0000.0000.0000.000
93A94ALA0-0.021-0.01022.973-0.008-0.0080.0000.0000.0000.000
94A95LEU0-0.025-0.00823.2270.0110.0110.0000.0000.0000.000
95A96ILE0-0.005-0.00216.741-0.008-0.0080.0000.0000.0000.000
96A97VAL00.0260.01917.2000.0050.0050.0000.0000.0000.000
97A98VAL0-0.028-0.01611.644-0.054-0.0540.0000.0000.0000.000
98A99GLU-1-0.813-0.91612.819-0.268-0.2680.0000.0000.0000.000
99A100ARG10.7860.88411.6570.0620.0620.0000.0000.0000.000
100A101ASN0-0.066-0.03412.2870.0210.0210.0000.0000.0000.000
101A102GLU-1-0.951-0.97513.658-0.047-0.0470.0000.0000.0000.000
102A103THR0-0.043-0.01815.792-0.026-0.0260.0000.0000.0000.000
103A104LEU00.031-0.00417.0500.0150.0150.0000.0000.0000.000
104A105GLU-1-0.897-0.95019.882-0.145-0.1450.0000.0000.0000.000
105A106ALA0-0.028-0.01121.9300.0080.0080.0000.0000.0000.000
106A107LEU0-0.071-0.03822.2910.0100.0100.0000.0000.0000.000
107A108ILE0-0.0140.00720.2610.0000.0000.0000.0000.0000.000
108A109GLN0-0.020-0.00624.441-0.001-0.0010.0000.0000.0000.000
109A110THR0-0.024-0.02623.712-0.007-0.0070.0000.0000.0000.000
110A111GLY00.0410.04825.3710.0140.0140.0000.0000.0000.000
111A112THR0-0.048-0.02725.1210.0120.0120.0000.0000.0000.000
112A113THR0-0.026-0.02521.136-0.019-0.0190.0000.0000.0000.000
113A114LEU0-0.061-0.04020.0770.0130.0130.0000.0000.0000.000
114A115ASN0-0.064-0.03217.106-0.014-0.0140.0000.0000.0000.000
115A116ALA00.0010.01717.450-0.006-0.0060.0000.0000.0000.000
116A117HIS00.0560.01911.742-0.091-0.0910.0000.0000.0000.000
117A118LEU00.0100.01811.8560.1000.1000.0000.0000.0000.000
118A119THR0-0.014-0.01313.322-0.028-0.0280.0000.0000.0000.000
119A120ALA00.0570.02015.7280.0170.0170.0000.0000.0000.000
120A121PRO00.0370.00617.6690.0240.0240.0000.0000.0000.000
121A122LEU0-0.0140.00818.3570.0270.0270.0000.0000.0000.000
122A123LEU00.0340.00615.6240.0240.0240.0000.0000.0000.000
123A124GLU-1-0.782-0.88820.042-0.223-0.2230.0000.0000.0000.000
124A125SER0-0.059-0.01822.9710.0270.0270.0000.0000.0000.000
125A126ILE00.0120.00520.7880.0150.0150.0000.0000.0000.000
126A127PHE00.0130.01121.1740.0140.0140.0000.0000.0000.000
127A128TYR0-0.0030.01426.0650.0140.0140.0000.0000.0000.000
128A129PRO00.0370.01728.8250.0030.0030.0000.0000.0000.000
129A130GLY00.0020.00131.9590.0040.0040.0000.0000.0000.000
130A131ASN0-0.081-0.04428.0440.0020.0020.0000.0000.0000.000
131A132PRO00.008-0.00930.9290.0000.0000.0000.0000.0000.000
132A133LEU0-0.029-0.01725.133-0.001-0.0010.0000.0000.0000.000
133A134HIS0-0.059-0.03126.891-0.006-0.0060.0000.0000.0000.000
134A135ASP-1-0.962-0.96728.179-0.130-0.1300.0000.0000.0000.000
135A136GLY00.0330.01627.4560.0040.0040.0000.0000.0000.000
136A137ALA0-0.050-0.03122.448-0.009-0.0090.0000.0000.0000.000
137A138VAL0-0.001-0.00118.0600.0000.0000.0000.0000.0000.000
138A139LEU0-0.039-0.00116.3060.0040.0040.0000.0000.0000.000
139A140VAL0-0.006-0.00711.815-0.021-0.0210.0000.0000.0000.000
140A141LYS10.9190.95510.2300.4320.4320.0000.0000.0000.000
141A142ASN00.0370.0054.646-0.155-0.093-0.0010.001-0.0620.000
142A143ASN00.0210.0365.4260.4480.4480.0000.0000.0000.000
143A144HIS00.0060.0049.3330.2030.2030.0000.0000.0000.000
144A145ILE0-0.010-0.00212.7270.0130.0130.0000.0000.0000.000
145A146VAL00.0340.01215.0450.0240.0240.0000.0000.0000.000
146A147SER00.0650.03417.2650.0270.0270.0000.0000.0000.000
147A148ALA00.0130.00920.399-0.022-0.0220.0000.0000.0000.000
148A149ALA00.0350.02323.1490.0120.0120.0000.0000.0000.000
149A150ASN0-0.005-0.00221.4450.0290.0290.0000.0000.0000.000
150A151ILE00.0130.00425.4410.0050.0050.0000.0000.0000.000
151A152LEU00.0130.00722.935-0.004-0.0040.0000.0000.0000.000
152A153PRO0-0.0180.00625.7640.0100.0100.0000.0000.0000.000
153A154LEU0-0.012-0.01428.371-0.003-0.0030.0000.0000.0000.000
154A155THR0-0.018-0.04629.7800.0080.0080.0000.0000.0000.000
155A156LYS10.9000.92931.4380.0690.0690.0000.0000.0000.000
156A157SER0-0.0170.01132.6500.0060.0060.0000.0000.0000.000
157A158THR00.036-0.00434.562-0.002-0.0020.0000.0000.0000.000
158A159GLU-1-0.992-0.98134.764-0.037-0.0370.0000.0000.0000.000
159A160VAL0-0.062-0.01631.701-0.002-0.0020.0000.0000.0000.000
160A161ASP-1-0.854-0.93633.155-0.066-0.0660.0000.0000.0000.000
161A162PRO0-0.034-0.04034.970-0.004-0.0040.0000.0000.0000.000
162A163GLU-1-0.937-0.95336.543-0.062-0.0620.0000.0000.0000.000
163A164LEU0-0.075-0.01630.505-0.008-0.0080.0000.0000.0000.000
164A165GLY00.0720.03233.1820.0020.0020.0000.0000.0000.000
165A166THR0-0.012-0.03632.045-0.004-0.0040.0000.0000.0000.000
166A167ARG10.9330.97727.1510.1410.1410.0000.0000.0000.000
167A168HIS00.0430.01727.315-0.008-0.0080.0000.0000.0000.000
168A169ARG10.9610.98127.7900.0790.0790.0000.0000.0000.000
169A170ALA00.0140.01527.0790.0040.0040.0000.0000.0000.000
170A171ALA00.0130.01623.502-0.004-0.0040.0000.0000.0000.000
171A172ILE00.0100.00324.036-0.001-0.0010.0000.0000.0000.000
172A173GLY00.0240.01526.0260.0050.0050.0000.0000.0000.000
173A174LEU0-0.014-0.01320.4780.0060.0060.0000.0000.0000.000
174A175SER0-0.044-0.02721.7720.0060.0060.0000.0000.0000.000
175A176GLU-1-0.839-0.88922.748-0.065-0.0650.0000.0000.0000.000
176A177LYS10.8400.91924.7870.0780.0780.0000.0000.0000.000
177A178SER00.0260.03019.776-0.006-0.0060.0000.0000.0000.000
178A179ASP-1-0.781-0.87715.504-0.083-0.0830.0000.0000.0000.000
179A180ALA00.0080.00216.316-0.016-0.0160.0000.0000.0000.000
180A181LEU0-0.0040.01014.4190.0220.0220.0000.0000.0000.000
181A182ILE0-0.063-0.02916.913-0.037-0.0370.0000.0000.0000.000
182A183LEU00.0010.00515.6100.0240.0240.0000.0000.0000.000
183A184VAL0-0.005-0.01319.9300.0020.0020.0000.0000.0000.000
184A185VAL0-0.0010.01222.9900.0010.0010.0000.0000.0000.000
185A186SER00.0060.00125.4320.0050.0050.0000.0000.0000.000
186A187GLU-1-0.849-0.95329.188-0.118-0.1180.0000.0000.0000.000
187A188GLU-1-0.952-0.95131.417-0.083-0.0830.0000.0000.0000.000
188A189THR0-0.006-0.02331.4990.0010.0010.0000.0000.0000.000
189A190GLY00.0300.02128.5780.0020.0020.0000.0000.0000.000
190A191ARG10.9461.00727.0340.0830.0830.0000.0000.0000.000
191A192THR00.0070.00522.306-0.008-0.0080.0000.0000.0000.000
192A193SER0-0.053-0.03523.3260.0160.0160.0000.0000.0000.000
193A194PHE00.0270.00818.550-0.025-0.0250.0000.0000.0000.000
194A195ALA0-0.0070.01320.8840.0200.0200.0000.0000.0000.000
195A196LEU00.007-0.02016.899-0.020-0.0200.0000.0000.0000.000
196A197ASN00.0060.00020.4920.0120.0120.0000.0000.0000.000
197A198GLY00.0280.01522.6340.0100.0100.0000.0000.0000.000
198A199ILE0-0.0340.00124.2970.0040.0040.0000.0000.0000.000
199A200LEU0-0.005-0.00623.751-0.014-0.0140.0000.0000.0000.000
200A201TYR00.0030.00121.7100.0150.0150.0000.0000.0000.000
201A202THR0-0.044-0.02723.267-0.014-0.0140.0000.0000.0000.000
202A203ILE0-0.009-0.00219.1850.0020.0020.0000.0000.0000.000
203A204SER00.0390.01122.0210.0050.0050.0000.0000.0000.000
204A205LEU00.0080.02317.012-0.001-0.0010.0000.0000.0000.000