FMODB

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

Last updated: 2025-10-17

All entries: 77277

Number of unique PDB entries: 32023

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FMODB ID: RYL78

Calculation Name: 2RDY-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2RDY

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KEL0

Base Structure: X-ray

Registration Date: 2025-07-08

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 OptAll
Protonation MOE:Protonate 3D
Complement MOE:Structure Preparation
Water No
Procedure Auto-FMO protocol ver. 2.20220422
Remarks
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 1477
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -21940207.870653
FMO2-HF: Nuclear repulsion 21628797.505147
FMO2-HF: Total energy -311410.365506
FMO2-MP2: Total energy -312316.452813


3D Structure Molmil
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:3:LEU)


Summations of interaction energy for fragment #1(A:3:LEU)
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.
-1.2811.0391.393-1.297-2.4170.006
Interaction energy analysis for fragmet #1(A:3:LEU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.107 / q_NPA : 0.009
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].
4A4LYS10.7751.0123.558-2.115-1.5460.015-0.242-0.3410.001
5A5ILE00.092-0.0853.8570.1331.804-0.016-0.966-0.6890.003
6A5ILE0-0.1100.1015.8710.0000.0000.0000.0000.0000.000
7A6GLN00.059-0.1056.932-0.433-0.4330.0000.0000.0000.000
8A6GLN0-0.0940.0637.5290.3790.3790.0000.0000.0000.000
9A7PHE00.072-0.1129.4900.0920.0920.0000.0000.0000.000
10A7PHE0-0.1010.07212.151-0.016-0.0160.0000.0000.0000.000
11A8ASP00.097-0.07713.106-0.045-0.0450.0000.0000.0000.000
12A8ASP-1-0.838-0.76615.6200.6690.6690.0000.0000.0000.000
13A9PHE00.003-0.12116.022-0.061-0.0610.0000.0000.0000.000
14A9PHE0-0.0530.11316.166-0.009-0.0090.0000.0000.0000.000
15A10PRO0-0.034-0.11517.0550.0000.0000.0000.0000.0000.000
16A11ALA00.146-0.01618.6580.0310.0310.0000.0000.0000.000
17A11ALA0-0.1030.12217.681-0.011-0.0110.0000.0000.0000.000
18A12SER0-0.036-0.11119.238-0.025-0.0250.0000.0000.0000.000
19A12SER0-0.0290.07422.2940.0010.0010.0000.0000.0000.000
20A13PHE00.037-0.12020.917-0.019-0.0190.0000.0000.0000.000
21A13PHE0-0.1210.11120.8270.0050.0050.0000.0000.0000.000
22A14TRP00.184-0.07720.0000.0130.0130.0000.0000.0000.000
23A14TRP0-0.0820.11519.478-0.008-0.0080.0000.0000.0000.000
24A15THR0-0.083-0.13117.608-0.040-0.0400.0000.0000.0000.000
25A15THR0-0.0670.03617.5890.0110.0110.0000.0000.0000.000
26A16GLU00.109-0.11015.8660.0050.0050.0000.0000.0000.000
27A16GLU-1-0.902-0.82017.1910.2010.2010.0000.0000.0000.000
28A17ALA00.135-0.08015.5250.0730.0730.0000.0000.0000.000
29A17ALA0-0.0750.11618.042-0.004-0.0040.0000.0000.0000.000
30A18LEU00.025-0.12913.323-0.011-0.0110.0000.0000.0000.000
31A18LEU0-0.0870.10610.831-0.013-0.0130.0000.0000.0000.000
32A19PRO00.048-0.07512.3870.0210.0210.0000.0000.0000.000
33A20ILE00.0820.02613.040-0.191-0.1910.0000.0000.0000.000
34A20ILE0-0.0930.09613.0950.0120.0120.0000.0000.0000.000
35A21GLY00.012-0.11215.0400.1030.1030.0000.0000.0000.000
36A22ASN00.0640.05216.047-0.113-0.1130.0000.0000.0000.000
37A22ASN0-0.1120.03618.7890.0220.0220.0000.0000.0000.000
38A23GLY00.042-0.09018.4610.0100.0100.0000.0000.0000.000
39A24ASN00.1480.07420.3110.0280.0280.0000.0000.0000.000
40A24ASN0-0.1920.00323.9040.0020.0020.0000.0000.0000.000
41A25LEU00.050-0.12222.2330.0340.0340.0000.0000.0000.000
42A25LEU0-0.1050.09322.0460.0040.0040.0000.0000.0000.000
43A26GLY00.076-0.08819.449-0.067-0.0670.0000.0000.0000.000
44A27ALA00.0720.01018.7990.0460.0460.0000.0000.0000.000
45A27ALA0-0.0890.07519.6090.0040.0040.0000.0000.0000.000
46A28MET00.111-0.11617.767-0.076-0.0760.0000.0000.0000.000
47A28MET0-0.1600.12316.065-0.017-0.0170.0000.0000.0000.000
48A29VAL00.077-0.10717.0180.0480.0480.0000.0000.0000.000
49A29VAL0-0.0690.10716.0500.0000.0000.0000.0000.0000.000
50A30PHE00.093-0.07216.9240.0090.0090.0000.0000.0000.000
51A30PHE0-0.1260.08220.7710.0010.0010.0000.0000.0000.000
52A31GLY00.085-0.08117.9030.0490.0490.0000.0000.0000.000
53A32LYS00.1090.02718.7370.0530.0530.0000.0000.0000.000
54A32LYS10.7781.03721.870-0.057-0.0570.0000.0000.0000.000
55A33VAL00.095-0.08522.354-0.027-0.0270.0000.0000.0000.000
56A33VAL0-0.0920.10722.6240.0000.0000.0000.0000.0000.000
57A34GLU00.186-0.08723.990-0.014-0.0140.0000.0000.0000.000
58A34GLU-1-0.981-0.82928.3200.0840.0840.0000.0000.0000.000
59A35LYS00.113-0.07127.161-0.012-0.0120.0000.0000.0000.000
60A35LYS10.7151.00828.2660.0070.0070.0000.0000.0000.000
61A36GLU00.119-0.10623.7070.0150.0150.0000.0000.0000.000
62A36GLU-1-0.856-0.75620.2760.0100.0100.0000.0000.0000.000
63A37ARG00.051-0.12322.903-0.006-0.0060.0000.0000.0000.000
64A37ARG10.6190.90323.5170.0730.0730.0000.0000.0000.000
65A38ILE00.075-0.06721.4230.0100.0100.0000.0000.0000.000
66A38ILE0-0.1120.07120.466-0.003-0.0030.0000.0000.0000.000
67A39ALA00.205-0.06622.309-0.003-0.0030.0000.0000.0000.000
68A39ALA0-0.0570.11422.5560.0010.0010.0000.0000.0000.000
69A40LEU00.062-0.11022.296-0.035-0.0350.0000.0000.0000.000
70A40LEU0-0.1450.06423.514-0.001-0.0010.0000.0000.0000.000
71A41ASN00.058-0.11523.6950.0310.0310.0000.0000.0000.000
72A41ASN0-0.0690.11223.047-0.013-0.0130.0000.0000.0000.000
73A42GLU00.119-0.06024.368-0.024-0.0240.0000.0000.0000.000
74A42GLU-1-0.892-0.80826.811-0.226-0.2260.0000.0000.0000.000
75A43ASP00.084-0.08525.0830.0270.0270.0000.0000.0000.000
76A43ASP-1-0.796-0.77124.087-0.318-0.3180.0000.0000.0000.000
77A44THR00.005-0.07425.9170.0040.0040.0000.0000.0000.000
78A44THR0-0.0850.02428.8890.0090.0090.0000.0000.0000.000
79A45LEU00.171-0.09529.0570.0170.0170.0000.0000.0000.000
80A45LEU0-0.1460.11129.2790.0010.0010.0000.0000.0000.000
81A46TRP00.018-0.13630.240-0.004-0.0040.0000.0000.0000.000
82A46TRP0-0.0540.12527.8390.0090.0090.0000.0000.0000.000
83A47SER00.038-0.08632.6160.0040.0040.0000.0000.0000.000
84A47SER0-0.0280.06435.871-0.001-0.0010.0000.0000.0000.000
85A48GLY0-0.036-0.10836.077-0.005-0.0050.0000.0000.0000.000
86A49TYR00.067-0.00339.009-0.004-0.0040.0000.0000.0000.000
87A49TYR0-0.0770.08441.0830.0020.0020.0000.0000.0000.000
88A50PRO0-0.004-0.10839.4520.0020.0020.0000.0000.0000.000
89A51LYS00.013-0.00540.9860.0050.0050.0000.0000.0000.000
90A51LYS10.8041.03240.7960.1020.1020.0000.0000.0000.000
91A52ASP00.107-0.10143.357-0.005-0.0050.0000.0000.0000.000
92A52ASP-1-0.949-0.80747.645-0.087-0.0870.0000.0000.0000.000
93A53TRP00.046-0.11942.6700.0060.0060.0000.0000.0000.000
94A53TRP0-0.0820.10239.251-0.001-0.0010.0000.0000.0000.000
95A54ASN00.126-0.04944.189-0.001-0.0010.0000.0000.0000.000
96A54ASN0-0.1120.03245.298-0.003-0.0030.0000.0000.0000.000
97A55ASN00.136-0.10646.5840.0030.0030.0000.0000.0000.000
98A55ASN0-0.1630.07448.2150.0020.0020.0000.0000.0000.000
99A56PRO00.012-0.10349.4440.0000.0000.0000.0000.0000.000
100A57LYS00.0870.03452.6550.0010.0010.0000.0000.0000.000
101A57LYS10.7590.99953.4520.0550.0550.0000.0000.0000.000
102A58ALA00.108-0.12649.8550.0040.0040.0000.0000.0000.000
103A58ALA0-0.0530.11749.273-0.001-0.0010.0000.0000.0000.000
104A59LYS00.128-0.07651.2990.0010.0010.0000.0000.0000.000
105A59LYS10.7841.04652.4820.0660.0660.0000.0000.0000.000
106A60GLU00.044-0.11453.1760.0010.0010.0000.0000.0000.000
107A60GLU-1-0.974-0.84156.387-0.060-0.0600.0000.0000.0000.000
108A61VAL00.015-0.13754.4910.0030.0030.0000.0000.0000.000
109A61VAL0-0.0770.12252.4620.0000.0000.0000.0000.0000.000
110A62LEU00.124-0.08452.2880.0020.0020.0000.0000.0000.000
111A62LEU0-0.0990.12249.9510.0000.0000.0000.0000.0000.000
112A63PRO0-0.024-0.12453.1200.0000.0000.0000.0000.0000.000
113A64LYS00.1400.03756.2710.0010.0010.0000.0000.0000.000
114A64LYS10.8081.05556.8640.0440.0440.0000.0000.0000.000
115A65VAL00.041-0.11552.4570.0030.0030.0000.0000.0000.000
116A65VAL0-0.0290.10250.5310.0000.0000.0000.0000.0000.000
117A66ARG00.081-0.07553.0550.0010.0010.0000.0000.0000.000
118A66ARG10.7811.00649.4130.0730.0730.0000.0000.0000.000
119A67GLU00.140-0.08253.9340.0000.0000.0000.0000.0000.000
120A67GLU-1-0.993-0.85558.341-0.044-0.0440.0000.0000.0000.000
121A68LEU00.046-0.11255.9310.0020.0020.0000.0000.0000.000
122A68LEU0-0.1250.07955.0760.0000.0000.0000.0000.0000.000
123A69ILE00.140-0.06352.4250.0030.0030.0000.0000.0000.000
124A69ILE0-0.1190.08649.7080.0000.0000.0000.0000.0000.000
125A70ALA00.122-0.08953.7190.0010.0010.0000.0000.0000.000
126A70ALA0-0.1080.09556.3180.0000.0000.0000.0000.0000.000
127A71GLN0-0.025-0.07956.2930.0010.0010.0000.0000.0000.000
128A71GLN0-0.1410.02558.6750.0030.0030.0000.0000.0000.000
129A72GLU00.075-0.08854.5890.0020.0020.0000.0000.0000.000
130A72GLU-1-0.907-0.78453.869-0.041-0.0410.0000.0000.0000.000
131A73LYS00.072-0.08955.2730.0020.0020.0000.0000.0000.000
132A73LYS10.7391.00756.8870.0360.0360.0000.0000.0000.000
133A74TYR00.094-0.12551.522-0.001-0.0010.0000.0000.0000.000
134A74TYR0-0.0890.05650.475-0.001-0.0010.0000.0000.0000.000
135A75GLU00.141-0.09151.292-0.003-0.0030.0000.0000.0000.000
136A75GLU-1-0.884-0.75452.548-0.032-0.0320.0000.0000.0000.000
137A76GLU0-0.006-0.14552.898-0.001-0.0010.0000.0000.0000.000
138A76GLU-1-0.941-0.85556.280-0.037-0.0370.0000.0000.0000.000
139A77ALA00.101-0.08852.221-0.001-0.0010.0000.0000.0000.000
140A77ALA0-0.0630.11251.6020.0000.0000.0000.0000.0000.000
141A78ASP00.077-0.11348.629-0.004-0.0040.0000.0000.0000.000
142A78ASP-1-0.845-0.77447.286-0.054-0.0540.0000.0000.0000.000
143A79GLN00.110-0.07549.221-0.003-0.0030.0000.0000.0000.000
144A79GLN0-0.1210.08451.763-0.001-0.0010.0000.0000.0000.000
145A80LEU00.091-0.09651.491-0.001-0.0010.0000.0000.0000.000
146A80LEU0-0.0910.09253.6960.0000.0000.0000.0000.0000.000
147A81SER00.004-0.10848.496-0.001-0.0010.0000.0000.0000.000
148A81SER0-0.0160.06847.684-0.002-0.0020.0000.0000.0000.000
149A82ARG00.055-0.11947.814-0.005-0.0050.0000.0000.0000.000
150A82ARG10.7771.03745.7410.0560.0560.0000.0000.0000.000
151A83ASP00.117-0.08248.886-0.002-0.0020.0000.0000.0000.000
152A83ASP-1-0.924-0.83252.684-0.053-0.0530.0000.0000.0000.000
153A84MET00.020-0.12148.3680.0000.0000.0000.0000.0000.000
154A84MET0-0.1240.09947.6860.0000.0000.0000.0000.0000.000
155A85MET00.051-0.10045.065-0.005-0.0050.0000.0000.0000.000
156A85MET0-0.1450.12044.3340.0000.0000.0000.0000.0000.000
157A86GLY00.091-0.06343.9760.0030.0030.0000.0000.0000.000
158A87PRO0-0.0520.00542.0180.0030.0030.0000.0000.0000.000
159A88TYR00.061-0.01239.220-0.005-0.0050.0000.0000.0000.000
160A88TYR0-0.0560.08138.269-0.001-0.0010.0000.0000.0000.000
161A89THR00.084-0.06335.4530.0040.0040.0000.0000.0000.000
162A89THR0-0.0290.08334.591-0.002-0.0020.0000.0000.0000.000
163A90GLN00.030-0.08735.9920.0070.0070.0000.0000.0000.000
164A90GLN0-0.1080.09935.7280.0000.0000.0000.0000.0000.000
165A91SER00.033-0.09232.502-0.010-0.0100.0000.0000.0000.000
166A91SER0-0.0300.08832.6560.0020.0020.0000.0000.0000.000
167A92TYR00.084-0.08728.4810.0080.0080.0000.0000.0000.000
168A92TYR0-0.1320.07223.688-0.002-0.0020.0000.0000.0000.000
169A93LEU00.023-0.12329.5670.0100.0100.0000.0000.0000.000
170A93LEU0-0.0920.09231.1270.0040.0040.0000.0000.0000.000
171A94PRO0-0.022-0.08227.491-0.019-0.0190.0000.0000.0000.000
172A95PHE00.1760.00527.4400.0130.0130.0000.0000.0000.000
173A95PHE0-0.1380.07927.464-0.003-0.0030.0000.0000.0000.000
174A96GLY0-0.052-0.10827.9330.0150.0150.0000.0000.0000.000
175A97ASP00.071-0.00626.486-0.018-0.0180.0000.0000.0000.000
176A97ASP-1-0.893-0.76725.936-0.087-0.0870.0000.0000.0000.000
177A98LEU00.164-0.08225.7900.0140.0140.0000.0000.0000.000
178A98LEU0-0.1420.09323.800-0.004-0.0040.0000.0000.0000.000
179A99ASN00.035-0.10125.6620.0020.0020.0000.0000.0000.000
180A99ASN0-0.1060.07429.5120.0150.0150.0000.0000.0000.000
181A100ILE00.065-0.09126.619-0.006-0.0060.0000.0000.0000.000
182A100ILE0-0.0490.10324.1020.0000.0000.0000.0000.0000.000
183A101PHE00.000-0.09927.6270.0110.0110.0000.0000.0000.000
184A101PHE0-0.0680.06431.217-0.001-0.0010.0000.0000.0000.000
185A102MET00.198-0.07828.251-0.013-0.0130.0000.0000.0000.000
186A102MET0-0.1020.10226.036-0.007-0.0070.0000.0000.0000.000
187A103ASP00.037-0.09229.5050.0030.0030.0000.0000.0000.000
188A103ASP-1-0.901-0.81231.2680.0490.0490.0000.0000.0000.000
189A104HIS00.022-0.11529.5150.0000.0000.0000.0000.0000.000
190A104HIS0-0.0820.11326.132-0.003-0.0030.0000.0000.0000.000
191A105GLY00.015-0.08330.5980.0120.0120.0000.0000.0000.000
192A106GLN00.0880.01027.5990.0030.0030.0000.0000.0000.000
193A106GLN0-0.0900.06827.5850.0060.0060.0000.0000.0000.000
194A107VAL00.086-0.09626.9000.0180.0180.0000.0000.0000.000
195A107VAL0-0.0790.09329.469-0.001-0.0010.0000.0000.0000.000
196A108VAL0-0.009-0.10924.520-0.020-0.0200.0000.0000.0000.000
197A108VAL0-0.0100.11122.9680.0020.0020.0000.0000.0000.000
198A109ALA00.075-0.10425.375-0.002-0.0020.0000.0000.0000.000
199A109ALA0-0.0960.08524.490-0.001-0.0010.0000.0000.0000.000
200A110PRO0-0.060-0.13622.8640.0100.0100.0000.0000.0000.000
201A111HIS00.0210.03518.556-0.027-0.0270.0000.0000.0000.000
202A111HIS0-0.0960.07518.1260.0360.0360.0000.0000.0000.000
203A112TYR00.219-0.07618.2170.0110.0110.0000.0000.0000.000
204A112TYR0-0.1540.03516.945-0.028-0.0280.0000.0000.0000.000
205A113HIS00.065-0.09414.3610.0390.0390.0000.0000.0000.000
206A113HIS0-0.1110.0709.998-0.075-0.0750.0000.0000.0000.000
207A114ARG00.016-0.09813.518-0.098-0.0980.0000.0000.0000.000
208A114ARG10.7260.97713.619-0.266-0.2660.0000.0000.0000.000
209A115GLU00.133-0.0799.2700.1710.1710.0000.0000.0000.000
210A115GLU-1-0.836-0.7568.2321.0411.0410.0000.0000.0000.000
211A116LEU00.115-0.0968.473-0.011-0.0110.0000.0000.0000.000
212A116LEU0-0.1140.1097.7540.0470.0470.0000.0000.0000.000
213A117ASP00.117-0.0855.294-0.101-0.112-0.002-0.0090.0220.000
214A117ASP-1-0.823-0.7464.615-2.187-2.124-0.001-0.008-0.0540.000
215A118LEU00.045-0.1374.1621.3991.658-0.002-0.114-0.1430.000
216A118LEU0-0.0270.1283.1050.288-0.2140.0000.704-0.2010.001
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