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: JL1L9

Calculation Name: 4DNG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DNG

Chain ID: A

ChEMBL ID:

UniProt ID: P94358

Base Structure: X-ray

Registration Date: 2023-09-20

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
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 456
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -8163993.100231
FMO2-HF: Nuclear repulsion 7989750.183659
FMO2-HF: Total energy -174242.916571
FMO2-MP2: Total energy -174752.691428


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.
-36.289-32.42919.234-11.443-11.654-0.108
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 : 0 / q_Mulliken : -0.060 / q_NPA : -0.040
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].
3A3PHE00.0500.0212.754-6.380-2.6760.813-1.904-2.614-0.001
4A4GLU-1-0.767-0.8814.9382.5322.701-0.001-0.016-0.1530.000
5A5THR0-0.042-0.0277.256-0.242-0.2420.0000.0000.0000.000
6A6LEU0-0.096-0.0327.788-0.146-0.1460.0000.0000.0000.000
7A7ASN00.0100.00210.441-0.134-0.1340.0000.0000.0000.000
8A8LYS10.9240.95713.304-0.282-0.2820.0000.0000.0000.000
9A9SER00.0820.04815.450-0.043-0.0430.0000.0000.0000.000
10A10PHE0-0.0320.00315.5690.0070.0070.0000.0000.0000.000
11A11ILE00.0500.00918.130-0.016-0.0160.0000.0000.0000.000
12A12ASN00.004-0.00621.5850.0020.0020.0000.0000.0000.000
13A13GLY00.0110.01819.0410.0070.0070.0000.0000.0000.000
14A14LYS10.8650.92718.5790.0090.0090.0000.0000.0000.000
15A15TRP0-0.0070.00112.0950.0210.0210.0000.0000.0000.000
16A16THR0-0.071-0.04716.9320.0320.0320.0000.0000.0000.000
17A17GLY00.0180.00619.4910.0040.0040.0000.0000.0000.000
18A18GLY00.0410.01221.183-0.023-0.0230.0000.0000.0000.000
19A19GLU-1-0.940-0.98523.2830.1010.1010.0000.0000.0000.000
20A20SER0-0.054-0.03726.5880.0040.0040.0000.0000.0000.000
21A21GLY0-0.035-0.00526.944-0.002-0.0020.0000.0000.0000.000
22A22ARG10.7530.83726.230-0.048-0.0480.0000.0000.0000.000
23A23THR0-0.014-0.02121.211-0.002-0.0020.0000.0000.0000.000
24A24GLU-1-0.874-0.94020.8080.0470.0470.0000.0000.0000.000
25A25ASP-1-0.847-0.89918.1070.2750.2750.0000.0000.0000.000
26A26ILE00.0030.01813.498-0.035-0.0350.0000.0000.0000.000
27A27LEU0-0.015-0.01315.2630.0710.0710.0000.0000.0000.000
28A28ASN00.0380.02513.924-0.063-0.0630.0000.0000.0000.000
29A29PRO0-0.040-0.01915.560-0.006-0.0060.0000.0000.0000.000
30A30TYR0-0.032-0.01517.558-0.017-0.0170.0000.0000.0000.000
31A31ASP-1-0.792-0.86616.5240.1600.1600.0000.0000.0000.000
32A32GLN0-0.034-0.00619.2210.0100.0100.0000.0000.0000.000
33A33SER0-0.074-0.04915.1960.0460.0460.0000.0000.0000.000
34A34VAL0-0.006-0.01014.993-0.003-0.0030.0000.0000.0000.000
35A35ILE0-0.060-0.0099.6890.1080.1080.0000.0000.0000.000
36A36THR0-0.033-0.05611.0840.1430.1430.0000.0000.0000.000
37A37THR0-0.041-0.01613.584-0.059-0.0590.0000.0000.0000.000
38A38ALA0-0.0030.00216.0700.0240.0240.0000.0000.0000.000
39A39SER0-0.044-0.01917.654-0.017-0.0170.0000.0000.0000.000
40A40LEU0-0.030-0.00720.505-0.014-0.0140.0000.0000.0000.000
41A41ALA00.009-0.00522.6170.0000.0000.0000.0000.0000.000
42A42THR00.0120.02324.287-0.012-0.0120.0000.0000.0000.000
43A43GLY00.0510.01427.964-0.007-0.0070.0000.0000.0000.000
44A44LYS10.8500.91330.407-0.021-0.0210.0000.0000.0000.000
45A45GLN00.0230.00324.103-0.002-0.0020.0000.0000.0000.000
46A46LEU00.0270.02226.231-0.008-0.0080.0000.0000.0000.000
47A47GLU-1-0.952-0.98227.839-0.013-0.0130.0000.0000.0000.000
48A48ASP-1-0.808-0.88628.7480.0050.0050.0000.0000.0000.000
49A49ALA0-0.017-0.01325.175-0.006-0.0060.0000.0000.0000.000
50A50PHE00.024-0.00227.012-0.012-0.0120.0000.0000.0000.000
51A51ASP-1-0.886-0.93029.650-0.032-0.0320.0000.0000.0000.000
52A52ILE0-0.045-0.02125.627-0.004-0.0040.0000.0000.0000.000
53A53ALA00.0250.02426.733-0.006-0.0060.0000.0000.0000.000
54A54GLN0-0.038-0.01728.041-0.010-0.0100.0000.0000.0000.000
55A55LYS10.9380.95730.8470.0210.0210.0000.0000.0000.000
56A56ALA00.0230.01726.697-0.001-0.0010.0000.0000.0000.000
57A57GLN0-0.0020.00928.8210.0020.0020.0000.0000.0000.000
58A58LYS10.8290.92030.3150.0610.0610.0000.0000.0000.000
59A59GLU-1-0.824-0.89130.099-0.056-0.0560.0000.0000.0000.000
60A60TRP00.0250.00523.9990.0000.0000.0000.0000.0000.000
61A61ALA0-0.033-0.00429.138-0.008-0.0080.0000.0000.0000.000
62A62LYS10.7230.83732.0980.0640.0640.0000.0000.0000.000
63A63SER0-0.0150.00328.077-0.002-0.0020.0000.0000.0000.000
64A64THR00.001-0.01730.125-0.004-0.0040.0000.0000.0000.000
65A65THR00.0180.00029.079-0.010-0.0100.0000.0000.0000.000
66A66GLU-1-0.857-0.93327.845-0.147-0.1470.0000.0000.0000.000
67A67ASP-1-0.845-0.90325.772-0.147-0.1470.0000.0000.0000.000
68A68ARG10.7850.88524.0520.1280.1280.0000.0000.0000.000
69A69LYS10.9250.95523.2700.1930.1930.0000.0000.0000.000
70A70ALA00.0050.00722.229-0.033-0.0330.0000.0000.0000.000
71A71VAL0-0.060-0.01419.091-0.031-0.0310.0000.0000.0000.000
72A72LEU00.0350.00718.373-0.051-0.0510.0000.0000.0000.000
73A73GLN00.0360.00618.249-0.086-0.0860.0000.0000.0000.000
74A74LYS10.7980.89415.5790.2310.2310.0000.0000.0000.000
75A75ALA00.0070.02414.056-0.093-0.0930.0000.0000.0000.000
76A76ARG10.8290.87113.4330.4860.4860.0000.0000.0000.000
77A77GLY0-0.012-0.00714.023-0.089-0.0890.0000.0000.0000.000
78A78TYR0-0.022-0.0155.0050.1060.1060.0000.0000.0000.000
79A79LEU00.0380.0049.044-0.368-0.3680.0000.0000.0000.000
80A80HIS00.0040.00510.317-0.175-0.1750.0000.0000.0000.000
81A81GLU-1-0.952-0.9797.797-1.189-1.1890.0000.0000.0000.000
82A82ASN0-0.085-0.0534.726-1.015-0.864-0.001-0.005-0.1460.000
83A83ARG10.8320.9076.0070.5350.5350.0000.0000.0000.000
84A84ASP-1-0.838-0.9256.389-2.080-2.0800.0000.0000.0000.000
85A85ASP-1-0.833-0.9181.834-29.514-29.84018.424-9.494-8.604-0.107
86A86ILE0-0.033-0.0124.1012.1662.328-0.001-0.024-0.1370.000
87A87ILE0-0.023-0.0056.2350.6770.6770.0000.0000.0000.000
88A88MET00.0020.0075.7060.5390.5390.0000.0000.0000.000
89A89MET0-0.041-0.0135.4720.3610.3610.0000.0000.0000.000
90A90ILE00.028-0.0077.4200.1170.1170.0000.0000.0000.000
91A91ALA0-0.0050.00810.6990.1280.1280.0000.0000.0000.000
92A92ARG10.8350.9098.132-0.805-0.8050.0000.0000.0000.000
93A93GLU-1-0.719-0.83011.1970.0370.0370.0000.0000.0000.000
94A94THR0-0.044-0.02613.005-0.005-0.0050.0000.0000.0000.000
95A95GLY00.0180.01115.152-0.001-0.0010.0000.0000.0000.000
96A96GLY0-0.025-0.01515.706-0.007-0.0070.0000.0000.0000.000
97A97THR00.019-0.01215.014-0.048-0.0480.0000.0000.0000.000
98A98ILE00.0780.04311.343-0.037-0.0370.0000.0000.0000.000
99A99ILE0-0.0200.01314.237-0.079-0.0790.0000.0000.0000.000
100A100LYS10.9110.97417.3360.2350.2350.0000.0000.0000.000
101A101SER00.009-0.00912.2910.0280.0280.0000.0000.0000.000
102A102THR0-0.049-0.03413.450-0.142-0.1420.0000.0000.0000.000
103A103ILE00.0170.01214.469-0.019-0.0190.0000.0000.0000.000
104A104GLU-1-0.778-0.88715.008-0.391-0.3910.0000.0000.0000.000
105A105LEU00.0080.0209.8050.0320.0320.0000.0000.0000.000
106A106GLU-1-0.826-0.90813.803-0.796-0.7960.0000.0000.0000.000
107A107GLN0-0.011-0.01716.5580.0520.0520.0000.0000.0000.000
108A108THR0-0.033-0.03414.0900.0530.0530.0000.0000.0000.000
109A109ILE0-0.032-0.02012.8970.0350.0350.0000.0000.0000.000
110A110ALA00.0250.01616.9330.0500.0500.0000.0000.0000.000
111A111ILE0-0.0030.00019.9440.0460.0460.0000.0000.0000.000
112A112LEU0-0.023-0.01816.1990.0370.0370.0000.0000.0000.000
113A113ASP-1-0.805-0.87520.464-0.454-0.4540.0000.0000.0000.000
114A114GLU-1-0.814-0.89222.458-0.206-0.2060.0000.0000.0000.000
115A115ALA00.0200.02423.3090.0280.0280.0000.0000.0000.000
116A116MET0-0.055-0.00421.0140.0360.0360.0000.0000.0000.000
117A117THR0-0.085-0.03925.6420.0260.0260.0000.0000.0000.000
118A118TYR00.0690.02926.7450.0170.0170.0000.0000.0000.000
119A119THR0-0.031-0.03426.6960.0080.0080.0000.0000.0000.000
120A120GLY0-0.036-0.02329.1310.0100.0100.0000.0000.0000.000
121A121GLU-1-0.843-0.91532.535-0.117-0.1170.0000.0000.0000.000
122A122LEU0-0.0410.00631.3930.0090.0090.0000.0000.0000.000
123A123GLY00.0290.01235.3500.0050.0050.0000.0000.0000.000
124A124GLY0-0.063-0.04438.8840.0020.0020.0000.0000.0000.000
125A125VAL00.0280.02242.6020.0000.0000.0000.0000.0000.000
126A126LYS10.8900.93045.2260.0640.0640.0000.0000.0000.000
127A127GLU-1-0.855-0.93648.895-0.072-0.0720.0000.0000.0000.000
128A128VAL00.0130.01651.1210.0020.0020.0000.0000.0000.000
129A129PRO0-0.020-0.00154.2460.0010.0010.0000.0000.0000.000
130A130SER0-0.017-0.01556.5500.0000.0000.0000.0000.0000.000
131A131ASP-1-0.895-0.93859.042-0.038-0.0380.0000.0000.0000.000
132A132ILE0-0.032-0.01161.4660.0010.0010.0000.0000.0000.000
133A133GLU-1-0.828-0.91361.708-0.035-0.0350.0000.0000.0000.000
134A134GLY0-0.0080.00361.7790.0010.0010.0000.0000.0000.000
135A135LYS10.8370.92555.8310.0440.0440.0000.0000.0000.000
136A136THR0-0.057-0.04452.913-0.001-0.0010.0000.0000.0000.000
137A137ASN0-0.019-0.00452.2790.0020.0020.0000.0000.0000.000
138A138LYS10.9130.94647.6870.0550.0550.0000.0000.0000.000
139A139ILE00.0460.01943.3180.0030.0030.0000.0000.0000.000
140A140TYR00.0000.00641.3300.0020.0020.0000.0000.0000.000
141A141ARG10.7890.88936.0930.1190.1190.0000.0000.0000.000
142A142LEU0-0.016-0.01536.7400.0000.0000.0000.0000.0000.000
143A143PRO00.0640.03632.318-0.002-0.0020.0000.0000.0000.000
144A144LEU0-0.0240.00233.1380.0090.0090.0000.0000.0000.000
145A145GLY0-0.062-0.04832.8770.0100.0100.0000.0000.0000.000
146A146VAL0-0.0070.01128.589-0.007-0.0070.0000.0000.0000.000
147A147ILE0-0.019-0.00826.8340.0040.0040.0000.0000.0000.000
148A148SER0-0.022-0.03027.073-0.001-0.0010.0000.0000.0000.000
149A149SER0-0.021-0.03022.399-0.010-0.0100.0000.0000.0000.000
150A150ILE0-0.0020.00023.6530.0090.0090.0000.0000.0000.000
151A151SER0-0.010-0.01019.3090.0000.0000.0000.0000.0000.000
152A152PRO00.0160.01421.6390.0190.0190.0000.0000.0000.000
153A153PHE00.002-0.00919.306-0.019-0.0190.0000.0000.0000.000
154A154ASN0-0.044-0.02619.098-0.015-0.0150.0000.0000.0000.000
155A155PHE00.0430.02418.1520.0060.0060.0000.0000.0000.000
156A156PRO00.0550.05614.902-0.002-0.0020.0000.0000.0000.000
157A157MET00.0000.0239.746-0.033-0.0330.0000.0000.0000.000
158A158ASN00.019-0.00315.3060.0000.0000.0000.0000.0000.000
159A159LEU00.0000.00118.2090.0140.0140.0000.0000.0000.000
160A160SER00.008-0.02017.4250.0370.0370.0000.0000.0000.000
161A161MET0-0.0150.00815.4390.0340.0340.0000.0000.0000.000
162A162ARG10.8340.89519.0060.2180.2180.0000.0000.0000.000
163A163SER0-0.0010.02122.0790.0300.0300.0000.0000.0000.000
164A164ILE0-0.037-0.03118.2870.0140.0140.0000.0000.0000.000
165A165ALA00.0100.00620.4230.0100.0100.0000.0000.0000.000
166A166PRO00.0290.02422.0220.0110.0110.0000.0000.0000.000
167A167ALA00.0040.00024.7730.0180.0180.0000.0000.0000.000
168A168ILE0-0.006-0.00320.6880.0170.0170.0000.0000.0000.000
169A169ALA00.0350.01924.7130.0120.0120.0000.0000.0000.000
170A170LEU00.0000.01126.2680.0130.0130.0000.0000.0000.000
171A171GLY00.0190.01628.4550.0130.0130.0000.0000.0000.000
172A172ASN0-0.045-0.03128.2460.0250.0250.0000.0000.0000.000
173A173SER0-0.034-0.03526.028-0.006-0.0060.0000.0000.0000.000
174A174VAL0-0.002-0.00722.9060.0040.0040.0000.0000.0000.000
175A175VAL0-0.0160.00023.7570.0030.0030.0000.0000.0000.000
176A176HIS00.0340.02318.2450.0130.0130.0000.0000.0000.000
177A177LYS10.7820.87321.2140.0450.0450.0000.0000.0000.000
178A178PRO00.0480.05016.8490.0000.0000.0000.0000.0000.000
179A179ASP-1-0.849-0.94019.699-0.005-0.0050.0000.0000.0000.000
180A180ILE0-0.029-0.00318.026-0.006-0.0060.0000.0000.0000.000
181A181GLN0-0.062-0.05817.1480.0340.0340.0000.0000.0000.000
182A182THR0-0.018-0.00714.833-0.007-0.0070.0000.0000.0000.000
183A183ALA00.0140.01414.807-0.053-0.0530.0000.0000.0000.000
184A184ILE00.002-0.0018.035-0.058-0.0580.0000.0000.0000.000
185A185SER0-0.051-0.06210.561-0.153-0.1530.0000.0000.0000.000
186A186GLY00.0410.01111.391-0.080-0.0800.0000.0000.0000.000
187A187GLY0-0.002-0.01913.4460.0190.0190.0000.0000.0000.000
188A188THR0-0.056-0.02610.972-0.081-0.0810.0000.0000.0000.000
189A189ILE00.0750.0296.550-0.056-0.0560.0000.0000.0000.000
190A190ILE00.0000.0119.582-0.107-0.1070.0000.0000.0000.000
191A191ALA0-0.013-0.00913.056-0.006-0.0060.0000.0000.0000.000
192A192LYS10.9060.9737.5210.7330.7330.0000.0000.0000.000
193A193ALA0-0.0030.00510.927-0.043-0.0430.0000.0000.0000.000
194A194PHE00.032-0.01411.8550.0500.0500.0000.0000.0000.000
195A195GLU-1-0.871-0.93112.016-0.158-0.1580.0000.0000.0000.000
196A196HIS0-0.037-0.01910.2120.0070.0070.0000.0000.0000.000
197A197ALA0-0.025-0.00712.9850.0300.0300.0000.0000.0000.000
198A198GLY0-0.0070.00816.1640.0370.0370.0000.0000.0000.000
199A199LEU0-0.028-0.00718.1670.0250.0250.0000.0000.0000.000
200A200PRO0-0.022-0.01020.1390.0170.0170.0000.0000.0000.000
201A201ALA0-0.001-0.00822.007-0.007-0.0070.0000.0000.0000.000
202A202GLY00.0330.01322.4630.0060.0060.0000.0000.0000.000
203A203VAL0-0.019-0.00223.0590.0030.0030.0000.0000.0000.000
204A204LEU00.0280.01717.576-0.007-0.0070.0000.0000.0000.000
205A205ASN0-0.052-0.03920.6300.0200.0200.0000.0000.0000.000
206A206VAL0-0.0030.00715.985-0.012-0.0120.0000.0000.0000.000
207A207MET0-0.009-0.00419.2100.0300.0300.0000.0000.0000.000
208A208LEU00.0270.01514.745-0.008-0.0080.0000.0000.0000.000
209A209THR00.027-0.01519.2700.0170.0170.0000.0000.0000.000
210A210ASP-1-0.683-0.80022.1610.0330.0330.0000.0000.0000.000
211A211VAL00.0490.01224.846-0.002-0.0020.0000.0000.0000.000
212A212LYS10.7940.89725.698-0.049-0.0490.0000.0000.0000.000
213A213GLU-1-0.794-0.86426.5120.0540.0540.0000.0000.0000.000
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