FMODB

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

Last updated: 2025-10-06

All entries: 70436

Number of unique PDB entries: 28101

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FMODB ID: 9RMJ2

Calculation Name: 2DBY-A-Xray547

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate | formic acid

Ligand 3-letter code: GDP | FMT

Ligand of Interest (LOI):

PDB ID: 2DBY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJ29

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptAll
Protonation MOE:Protonate 3D
Complement MOE:Homology Modeling
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 355
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922
Total energy (hartree)
FMO2-HF: Electronic energy -5271542.685678
FMO2-HF: Nuclear repulsion 5136938.147297
FMO2-HF: Total energy -134604.538381
FMO2-MP2: Total energy -135006.553927


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:1:MET)


Summations of interaction energy for fragment #1(A:1: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.
-200.064-190.83317.886-11.509-15.604-0.108
Interaction energy analysis for fragmet #1(A:1:MET)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.814 / q_NPA : 0.901
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].
3A3ALA00.0500.0302.4286.8499.0221.369-1.353-2.189-0.003
4A4VAL00.0260.0123.947-1.984-1.9280.001-0.005-0.0510.000
34A34ALA00.0100.0043.078-0.0250.4601.016-0.432-1.0690.000
35A35THR0-0.045-0.0335.0311.7271.817-0.001-0.014-0.0740.000
40A40VAL0-0.028-0.0063.470-2.735-1.7700.502-0.282-1.185-0.002
41A41GLY00.0200.0106.1422.1332.140-0.001-0.002-0.0030.000
72A72GLU-1-0.871-0.9432.603-59.356-55.4460.801-2.228-2.483-0.027
74A74VAL00.0290.0042.657-1.517-0.8531.330-0.332-1.661-0.002
97A97ILE00.0310.0215.020-5.332-5.292-0.0010.000-0.0380.000
99A99GLU-1-0.902-0.9502.439-51.588-50.2131.012-0.743-1.645-0.001
100A100VAL0-0.0300.0041.787-47.499-48.31111.857-6.102-4.943-0.073
101A101ALA0-0.032-0.0143.8284.7485.0260.001-0.016-0.2630.000
5A5GLY00.019-0.0026.4130.6020.6020.0000.0000.0000.000
6A6ILE0-0.0170.0047.0042.7072.7070.0000.0000.0000.000
7A7VAL0-0.006-0.00310.1610.2630.2630.0000.0000.0000.000
8A8GLY00.0610.01612.1490.7210.7210.0000.0000.0000.000
9A9LEU0-0.0200.01615.578-0.302-0.3020.0000.0000.0000.000
10A10PRO00.007-0.02318.3690.0150.0150.0000.0000.0000.000
11A11ASN0-0.015-0.00420.2310.2520.2520.0000.0000.0000.000
12A12VAL00.0420.03917.8110.3980.3980.0000.0000.0000.000
13A13GLY00.0450.02520.1820.0770.0770.0000.0000.0000.000
14A14LYS10.8370.91511.16120.73820.7380.0000.0000.0000.000
15A15SER00.0160.00415.495-0.467-0.4670.0000.0000.0000.000
16A16THR0-0.0060.00216.698-0.027-0.0270.0000.0000.0000.000
17A17LEU00.0660.03414.8320.1630.1630.0000.0000.0000.000
18A18PHE00.0340.0129.408-0.261-0.2610.0000.0000.0000.000
19A19ASN0-0.0260.00414.661-0.417-0.4170.0000.0000.0000.000
20A20ALA00.0420.03017.9230.1580.1580.0000.0000.0000.000
21A21LEU0-0.019-0.01011.839-0.075-0.0750.0000.0000.0000.000
22A22THR0-0.031-0.02613.885-0.808-0.8080.0000.0000.0000.000
23A23ARG10.8190.90714.83612.42312.4230.0000.0000.0000.000
24A24ALA00.0290.01315.3310.2060.2060.0000.0000.0000.000
25A25ASN00.0420.02811.260-1.162-1.1620.0000.0000.0000.000
26A26ALA0-0.036-0.00714.006-0.130-0.1300.0000.0000.0000.000
27A27LEU0-0.0060.00617.1420.7270.7270.0000.0000.0000.000
28A28ALA0-0.037-0.01113.7980.1360.1360.0000.0000.0000.000
29A29ALA00.0310.02315.8450.3090.3090.0000.0000.0000.000
30A30ASN0-0.027-0.02814.1140.5230.5230.0000.0000.0000.000
31A31TYR00.007-0.00211.045-0.845-0.8450.0000.0000.0000.000
32A32PRO00.0200.0216.2190.3730.3730.0000.0000.0000.000
33A33PHE0-0.002-0.0027.3710.6050.6050.0000.0000.0000.000
36A36ILE0-0.0150.0097.5432.3362.3360.0000.0000.0000.000
37A37ASP-1-0.898-0.9465.683-26.249-26.2490.0000.0000.0000.000
38A38LYS10.9530.9688.01617.88217.8820.0000.0000.0000.000
39A39ASN0-0.067-0.0286.1802.5982.5980.0000.0000.0000.000
42A42VAL0-0.041-0.0277.992-2.120-2.1200.0000.0000.0000.000
43A43VAL00.0180.0079.9291.7391.7390.0000.0000.0000.000
44A44PRO0-0.007-0.01312.864-0.782-0.7820.0000.0000.0000.000
45A45LEU0-0.0120.00514.2200.5610.5610.0000.0000.0000.000
46A46GLU-1-0.875-0.92316.649-12.752-12.7520.0000.0000.0000.000
47A47ASP-1-0.795-0.89720.117-13.904-13.9040.0000.0000.0000.000
48A48GLU-1-0.850-0.94122.025-10.813-10.8130.0000.0000.0000.000
49A49ARG10.7300.84720.80614.27714.2770.0000.0000.0000.000
50A50LEU00.0050.00820.7530.3240.3240.0000.0000.0000.000
51A51TYR00.0910.03924.9260.3750.3750.0000.0000.0000.000
52A52ALA0-0.0270.00028.5170.4350.4350.0000.0000.0000.000
53A53LEU0-0.004-0.00525.8700.4270.4270.0000.0000.0000.000
54A54GLN0-0.007-0.00728.6050.3970.3970.0000.0000.0000.000
55A55ARG10.9520.97530.3109.0459.0450.0000.0000.0000.000
56A56THR0-0.105-0.04132.4510.4190.4190.0000.0000.0000.000
57A57PHE0-0.011-0.02330.4620.3480.3480.0000.0000.0000.000
58A58ALA00.0400.04233.7470.0790.0790.0000.0000.0000.000
59A59LYS10.8110.89935.3698.5448.5440.0000.0000.0000.000
60A60GLY0-0.0040.00438.9050.0090.0090.0000.0000.0000.000
61A61GLU-1-0.924-0.96640.185-7.273-7.2730.0000.0000.0000.000
62A62ARG10.8570.94736.0267.9507.9500.0000.0000.0000.000
63A63VAL00.038-0.00131.6080.0600.0600.0000.0000.0000.000
64A64PRO0-0.0120.03028.744-0.045-0.0450.0000.0000.0000.000
65A65PRO00.0310.00526.022-0.033-0.0330.0000.0000.0000.000
66A66VAL0-0.018-0.00423.964-0.095-0.0950.0000.0000.0000.000
67A67VAL0-0.006-0.00318.566-0.086-0.0860.0000.0000.0000.000
68A68PRO00.0180.01017.854-0.162-0.1620.0000.0000.0000.000
69A69THR00.008-0.00513.508-0.671-0.6710.0000.0000.0000.000
70A70HIS0-0.029-0.0279.4820.0340.0340.0000.0000.0000.000
71A71VAL00.0010.0108.648-1.226-1.2260.0000.0000.0000.000
73A73PHE00.007-0.0126.188-1.875-1.8750.0000.0000.0000.000
75A75ASP-1-0.852-0.9085.611-20.011-20.0110.0000.0000.0000.000
76A76ILE0-0.044-0.0215.460-1.104-1.1040.0000.0000.0000.000
77A77ALA00.0100.0097.7982.5232.5230.0000.0000.0000.000
78A78GLY0-0.014-0.0229.567-1.239-1.2390.0000.0000.0000.000
79A79LEU0-0.042-0.01012.3920.2110.2110.0000.0000.0000.000
80A80VAL00.0230.00514.472-0.322-0.3220.0000.0000.0000.000
81A81LYS10.9680.99416.12311.81611.8160.0000.0000.0000.000
82A82GLY00.0110.00619.5800.3340.3340.0000.0000.0000.000
83A83ALA0-0.071-0.04920.7540.5080.5080.0000.0000.0000.000
84A84HIS0-0.076-0.04920.1530.6480.6480.0000.0000.0000.000
85A85LYS10.9160.95324.08710.67810.6780.0000.0000.0000.000
86A86GLY00.0040.00923.2370.2940.2940.0000.0000.0000.000
87A87GLU-1-0.814-0.91822.464-12.988-12.9880.0000.0000.0000.000
88A88GLY00.0060.00219.276-0.063-0.0630.0000.0000.0000.000
89A89LEU0-0.035-0.01217.756-0.752-0.7520.0000.0000.0000.000
90A90GLY00.0810.05415.9690.0500.0500.0000.0000.0000.000
91A91ASN0-0.038-0.02614.199-1.339-1.3390.0000.0000.0000.000
92A92GLN00.018-0.00311.367-2.457-2.4570.0000.0000.0000.000
93A93PHE00.0220.0189.803-2.070-2.0700.0000.0000.0000.000
94A94LEU00.0320.0029.694-2.452-2.4520.0000.0000.0000.000
95A95ALA0-0.044-0.0198.996-2.011-2.0110.0000.0000.0000.000
96A96HIS10.9140.9515.16626.46626.4660.0000.0000.0000.000
98A98ARG10.9050.9567.13023.24623.2460.0000.0000.0000.000
102A102ALA00.0260.0205.4956.0496.0490.0000.0000.0000.000
103A103ILE0-0.008-0.0067.620-2.932-2.9320.0000.0000.0000.000
104A104ALA00.0170.00610.3351.6151.6150.0000.0000.0000.000
105A105HIS0-0.038-0.03312.696-0.614-0.6140.0000.0000.0000.000
106A106VAL0-0.015-0.00414.7690.7430.7430.0000.0000.0000.000
107A107LEU0-0.015-0.00617.2700.4350.4350.0000.0000.0000.000
108A108ARG10.8160.89920.81911.44111.4410.0000.0000.0000.000
109A109CYS0-0.060-0.02623.7050.1790.1790.0000.0000.0000.000
110A110PHE00.0000.00524.3600.2600.2600.0000.0000.0000.000
111A111PRO-1-0.856-0.91528.389-10.239-10.2390.0000.0000.0000.000
112A123ASP0-0.025-0.01727.1370.1750.1750.0000.0000.0000.000
113A124PRO00.1070.05123.700-0.196-0.1960.0000.0000.0000.000
114A125LEU00.026-0.00923.022-0.591-0.5910.0000.0000.0000.000
115A126GLU-1-0.907-0.94424.197-11.195-11.1950.0000.0000.0000.000
116A127ASP-1-0.895-0.96520.500-13.398-13.3980.0000.0000.0000.000
117A128ALA0-0.037-0.01519.322-0.857-0.8570.0000.0000.0000.000
118A129GLU-1-0.912-0.94819.650-12.589-12.5890.0000.0000.0000.000
119A130VAL0-0.044-0.01719.805-0.284-0.2840.0000.0000.0000.000
120A131VAL0-0.029-0.02014.545-0.461-0.4610.0000.0000.0000.000
121A132GLU-1-0.763-0.87617.009-18.527-18.5270.0000.0000.0000.000
122A133THR00.0200.00218.399-0.026-0.0260.0000.0000.0000.000
123A134GLU-1-0.811-0.90516.846-14.684-14.6840.0000.0000.0000.000
124A135LEU0-0.067-0.03412.870-0.868-0.8680.0000.0000.0000.000
125A136LEU00.0520.02716.140-0.334-0.3340.0000.0000.0000.000
126A137LEU0-0.0070.00519.5040.2060.2060.0000.0000.0000.000
127A138ALA0-0.030-0.01315.7050.1060.1060.0000.0000.0000.000
128A139ASP-1-0.735-0.83714.836-21.684-21.6840.0000.0000.0000.000
129A140LEU00.0180.02317.5620.2130.2130.0000.0000.0000.000
130A141ALA00.0590.03220.2530.1900.1900.0000.0000.0000.000
131A142THR0-0.129-0.08715.410-0.260-0.2600.0000.0000.0000.000
132A143LEU00.0080.00618.7090.0560.0560.0000.0000.0000.000
133A144GLU-1-0.799-0.86720.889-12.477-12.4770.0000.0000.0000.000
134A145ARG10.9030.95217.70716.67116.6710.0000.0000.0000.000
135A146ARG10.8160.90017.88916.42416.4240.0000.0000.0000.000
136A147LEU00.0420.02821.5980.3920.3920.0000.0000.0000.000
137A148GLU-1-0.939-0.96325.009-10.883-10.8830.0000.0000.0000.000
138A149ARG10.8040.89822.98213.39413.3940.0000.0000.0000.000
139A150LEU00.0260.00921.1900.3420.3420.0000.0000.0000.000
140A151ARG10.8620.92125.16111.15711.1570.0000.0000.0000.000
141A152LYS10.9000.94328.37610.14310.1430.0000.0000.0000.000
142A153GLU-1-0.814-0.90523.191-13.613-13.6130.0000.0000.0000.000
143A154ALA00.0370.02727.5510.2650.2650.0000.0000.0000.000
144A155ARG10.8730.93929.0439.1679.1670.0000.0000.0000.000
145A156ALA0-0.063-0.03030.3590.4170.4170.0000.0000.0000.000
146A157ASP-1-0.834-0.92526.887-11.284-11.2840.0000.0000.0000.000
147A158ARG10.9160.94528.7149.5659.5650.0000.0000.0000.000
148A159GLU-1-0.835-0.91225.986-10.828-10.8280.0000.0000.0000.000
149A160ARG10.7200.82720.23413.94913.9490.0000.0000.0000.000
150A161LEU00.0250.01424.890-0.341-0.3410.0000.0000.0000.000
151A162PRO0-0.020-0.01624.545-0.099-0.0990.0000.0000.0000.000
152A163LEU0-0.018-0.00319.272-0.252-0.2520.0000.0000.0000.000
153A164LEU0-0.025-0.00222.782-0.358-0.3580.0000.0000.0000.000
154A165GLU-1-0.866-0.95325.421-10.922-10.9220.0000.0000.0000.000
155A166ALA0-0.0180.00121.8220.0320.0320.0000.0000.0000.000
156A167ALA00.0000.00722.014-0.267-0.2670.0000.0000.0000.000
157A168GLU-1-0.807-0.89022.937-11.017-11.0170.0000.0000.0000.000
158A169GLY0-0.021-0.00626.0160.1600.1600.0000.0000.0000.000
159A170LEU0-0.003-0.01018.900-0.097-0.0970.0000.0000.0000.000
160A171TYR0-0.080-0.06522.7720.0530.0530.0000.0000.0000.000
161A172VAL00.0070.00324.4280.2100.2100.0000.0000.0000.000
162A173HIS0-0.006-0.00221.9040.7200.7200.0000.0000.0000.000
163A174LEU00.004-0.00618.746-0.094-0.0940.0000.0000.0000.000
164A175GLN0-0.055-0.02823.3700.2120.2120.0000.0000.0000.000
165A176GLU-1-0.968-0.95326.776-10.401-10.4010.0000.0000.0000.000
166A177GLY0-0.010-0.00524.8700.1840.1840.0000.0000.0000.000
167A178LYS10.8370.90823.45011.08411.0840.0000.0000.0000.000
168A179PRO00.0230.02218.156-0.331-0.3310.0000.0000.0000.000
169A180ALA00.026-0.01816.4100.3770.3770.0000.0000.0000.000
170A181ARG10.7250.85714.92219.25619.2560.0000.0000.0000.000
171A182THR0-0.0070.00817.4640.2350.2350.0000.0000.0000.000
172A183PHE0-0.039-0.00120.6760.9130.9130.0000.0000.0000.000
173A184PRO00.008-0.00521.808-0.383-0.3830.0000.0000.0000.000
174A185PRO00.0030.01521.136-0.211-0.2110.0000.0000.0000.000
175A186SER00.035-0.00522.0320.7070.7070.0000.0000.0000.000
176A187GLU-1-0.912-0.96121.719-13.338-13.3380.0000.0000.0000.000
177A188ALA00.0110.00321.368-0.614-0.6140.0000.0000.0000.000
178A189VAL00.0450.02519.129-0.538-0.5380.0000.0000.0000.000
179A190ALA00.0070.00817.311-1.024-1.0240.0000.0000.0000.000
180A191ARG10.8430.91416.50612.56712.5670.0000.0000.0000.000
181A192PHE00.0340.01217.314-0.681-0.6810.0000.0000.0000.000
182A193LEU00.0340.00914.143-0.895-0.8950.0000.0000.0000.000
183A194LYS10.9100.96512.44618.29318.2930.0000.0000.0000.000
184A195GLU-1-0.805-0.85712.405-17.735-17.7350.0000.0000.0000.000
185A196THR0-0.089-0.05613.534-0.003-0.0030.0000.0000.0000.000
186A197PRO00.0080.0048.9930.8200.8200.0000.0000.0000.000
187A198LEU0-0.0180.00210.613-1.498-1.4980.0000.0000.0000.000
188A199LEU0-0.060-0.05010.433-1.953-1.9530.0000.0000.0000.000
189A200THR0-0.033-0.03312.119-0.612-0.6120.0000.0000.0000.000
190A201ALA0-0.026-0.00612.9671.0101.0100.0000.0000.0000.000
191A202LYS10.8150.9356.17741.72641.7260.0000.0000.0000.000
192A203PRO00.0320.01510.5031.7851.7850.0000.0000.0000.000
193A204VAL0-0.0060.00611.955-1.811-1.8110.0000.0000.0000.000
194A205ILE0-0.0060.00412.7641.1041.1040.0000.0000.0000.000
195A206TYR00.013-0.00915.628-0.291-0.2910.0000.0000.0000.000
196A207VAL00.011-0.00815.5920.3780.3780.0000.0000.0000.000
197A208ALA00.0290.00718.6030.2180.2180.0000.0000.0000.000
198A209ASN00.004-0.00220.6820.3610.3610.0000.0000.0000.000
199A210VAL0-0.013-0.01522.6480.2920.2920.0000.0000.0000.000
200A211ALA00.0390.02226.387-0.159-0.1590.0000.0000.0000.000
201A212GLU-1-0.884-0.96328.940-10.110-10.1100.0000.0000.0000.000
202A213GLU-1-0.905-0.94229.921-9.232-9.2320.0000.0000.0000.000
203A214ASP-1-0.865-0.91829.814-9.726-9.7260.0000.0000.0000.000
204A215LEU0-0.078-0.01225.842-0.310-0.3100.0000.0000.0000.000
205A216PRO0-0.014-0.00827.4590.3170.3170.0000.0000.0000.000
206A217ASP-1-0.880-0.96226.359-11.543-11.5430.0000.0000.0000.000
207A218GLY00.0580.02428.061-0.171-0.1710.0000.0000.0000.000
208A219ARG10.9530.97229.5078.7688.7680.0000.0000.0000.000
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