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About

FMODB

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

Last updated: 2024-04-05

All entries: 36946

Number of unique PDB entries: 7781

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FMODB ID: YVL52

Calculation Name: 4U59-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n5-methylglutamine

ligand 3-letter code: MEQ

PDB ID: 4U59

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZN46

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:


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptHSide
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 1538
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -52774433.367143
FMO2-HF: Nuclear repulsion 52189845.652847
FMO2-HF: Total energy -584587.714296
FMO2-MP2: Total energy -586318.391563


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:50:LEU)


Summations of interaction energy for fragment #1(A:50: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.
-8.328-2.5311.665-2.268-5.1920.004
Interaction energy analysis for fragmet #1(A:50:LEU)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.017
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].
3A52GLN00.0820.0392.564-3.5200.2230.372-1.613-2.5020.005
4A53GLN00.0190.0112.359-3.115-1.1721.294-0.642-2.594-0.001
5A54SER0-0.064-0.0284.708-0.507-0.396-0.001-0.013-0.0960.000
6A55GLN00.0720.0277.007-0.163-0.1630.0000.0000.0000.000
7A56GLY0-0.019-0.0078.8830.0140.0140.0000.0000.0000.000
8A57LYS10.8320.9238.829-0.531-0.5310.0000.0000.0000.000
9A58ALA00.0370.02013.304-0.012-0.0120.0000.0000.0000.000
10A59LEU00.0170.00114.9230.0430.0430.0000.0000.0000.000
11A60THR0-0.005-0.00616.992-0.028-0.0280.0000.0000.0000.000
12A61LEU0-0.020-0.01518.8540.0280.0280.0000.0000.0000.000
13A62LEU0-0.082-0.04417.487-0.012-0.0120.0000.0000.0000.000
14A63ASP-1-0.848-0.92221.4040.1600.1600.0000.0000.0000.000
15A64ALA00.0140.03023.4870.0150.0150.0000.0000.0000.000
16A65SER0-0.067-0.04625.829-0.021-0.0210.0000.0000.0000.000
17A66GLU-1-0.760-0.85427.2660.1290.1290.0000.0000.0000.000
18A67ALA0-0.007-0.00526.6970.0010.0010.0000.0000.0000.000
19A68GLN0-0.051-0.02828.836-0.004-0.0040.0000.0000.0000.000
20A69LEU0-0.015-0.00422.7580.0100.0100.0000.0000.0000.000
21A70ASP-1-0.819-0.89925.4210.1910.1910.0000.0000.0000.000
22A71GLY0-0.044-0.01928.366-0.009-0.0090.0000.0000.0000.000
23A72ALA00.0020.00630.324-0.010-0.0100.0000.0000.0000.000
24A73ALA00.0210.01030.3000.0090.0090.0000.0000.0000.000
25A74THR0-0.010-0.01225.550-0.001-0.0010.0000.0000.0000.000
26A75LEU0-0.0130.00326.7110.0000.0000.0000.0000.0000.000
27A76VAL00.003-0.01021.7740.0130.0130.0000.0000.0000.000
28A77LEU0-0.008-0.00122.105-0.014-0.0140.0000.0000.0000.000
29A78THR00.0080.01618.4590.0410.0410.0000.0000.0000.000
30A79PHE00.0520.02316.614-0.037-0.0370.0000.0000.0000.000
31A80SER00.0300.01115.8000.0420.0420.0000.0000.0000.000
32A81ILE0-0.062-0.03610.8190.0720.0720.0000.0000.0000.000
33A82PRO0-0.023-0.0197.885-0.055-0.0550.0000.0000.0000.000
34A83LEU00.0410.00510.965-0.090-0.0900.0000.0000.0000.000
35A84ASP-1-0.817-0.90710.8710.1820.1820.0000.0000.0000.000
36A85PRO0-0.013-0.0108.9640.0020.0020.0000.0000.0000.000
37A86GLU-1-0.913-0.93712.1690.0940.0940.0000.0000.0000.000
38A87GLN0-0.023-0.01514.4710.0030.0030.0000.0000.0000.000
39A88ASP-1-0.870-0.93817.9870.0430.0430.0000.0000.0000.000
40A89PHE0-0.035-0.01615.504-0.014-0.0140.0000.0000.0000.000
41A90SER00.035-0.00821.357-0.007-0.0070.0000.0000.0000.000
42A91ARG10.8550.93922.959-0.063-0.0630.0000.0000.0000.000
43A92VAL0-0.0060.00620.969-0.004-0.0040.0000.0000.0000.000
44A93VAL00.0110.02022.0430.0010.0010.0000.0000.0000.000
45A94HIS10.8090.87924.951-0.089-0.0890.0000.0000.0000.000
46A95VAL00.0190.01828.2690.0010.0010.0000.0000.0000.000
47A96VAL0-0.024-0.01430.914-0.005-0.0050.0000.0000.0000.000
48A97ASP-1-0.702-0.81534.6420.0680.0680.0000.0000.0000.000
49A98ALA0-0.055-0.02237.625-0.004-0.0040.0000.0000.0000.000
50A99ALA0-0.070-0.03740.356-0.004-0.0040.0000.0000.0000.000
51A100SER0-0.038-0.04639.970-0.004-0.0040.0000.0000.0000.000
52A101GLY0-0.0090.01538.929-0.002-0.0020.0000.0000.0000.000
53A102SER0-0.028-0.02034.7930.0030.0030.0000.0000.0000.000
54A103VAL00.007-0.00632.306-0.002-0.0020.0000.0000.0000.000
55A104ASP-1-0.877-0.93230.7420.0890.0890.0000.0000.0000.000
56A105GLY0-0.017-0.01328.5640.0060.0060.0000.0000.0000.000
57A106ALA0-0.023-0.01126.0360.0050.0050.0000.0000.0000.000
58A107TRP0-0.010-0.01321.9170.0130.0130.0000.0000.0000.000
59A108GLU-1-0.781-0.86120.3510.2400.2400.0000.0000.0000.000
60A109LEU0-0.031-0.02013.1800.0040.0040.0000.0000.0000.000
61A110ALA0-0.0290.00016.1280.0050.0050.0000.0000.0000.000
62A111PRO00.0640.01613.9110.0440.0440.0000.0000.0000.000
63A112ASN0-0.056-0.02911.6660.2730.2730.0000.0000.0000.000
64A113LEU00.0830.0348.045-0.026-0.0260.0000.0000.0000.000
65A114LYS10.8520.93111.455-0.697-0.6970.0000.0000.0000.000
66A115GLU-1-0.840-0.89414.2810.3390.3390.0000.0000.0000.000
67A116LEU0-0.030-0.00717.5280.0180.0180.0000.0000.0000.000
68A117ARG10.8420.90519.230-0.335-0.3350.0000.0000.0000.000
69A118LEU00.0260.01522.675-0.004-0.0040.0000.0000.0000.000
70A119ARG10.7660.83723.055-0.206-0.2060.0000.0000.0000.000
71A120HIS00.0050.00828.204-0.008-0.0080.0000.0000.0000.000
72A121LEU00.0050.01330.315-0.004-0.0040.0000.0000.0000.000
73A122GLU-1-0.882-0.93133.8560.0670.0670.0000.0000.0000.000
74A123PRO00.000-0.00837.6260.0010.0010.0000.0000.0000.000
75A124GLU-1-0.891-0.90139.1150.0570.0570.0000.0000.0000.000
76A125ARG10.8630.91537.925-0.069-0.0690.0000.0000.0000.000
77A126VAL0-0.014-0.01538.0260.0050.0050.0000.0000.0000.000
78A127LEU00.0100.00332.848-0.001-0.0010.0000.0000.0000.000
79A128VAL00.0130.00134.0020.0030.0030.0000.0000.0000.000
80A129VAL0-0.0080.00327.7940.0020.0020.0000.0000.0000.000
81A130THR00.0250.00129.492-0.003-0.0030.0000.0000.0000.000
82A131VAL0-0.030-0.00823.3700.0060.0060.0000.0000.0000.000
83A132ASP-1-0.807-0.90525.4960.0760.0760.0000.0000.0000.000
84A133PRO0-0.057-0.02224.1280.0110.0110.0000.0000.0000.000
85A134ALA00.0490.00621.705-0.012-0.0120.0000.0000.0000.000
86A135VAL00.0740.03818.0160.0040.0040.0000.0000.0000.000
87A136LYS10.8150.94111.7310.0170.0170.0000.0000.0000.000
88A137ALA0-0.055-0.05613.1850.0020.0020.0000.0000.0000.000
89A138LEU00.0510.0235.688-0.038-0.0380.0000.0000.0000.000
90A139ASN0-0.077-0.0419.304-0.162-0.1620.0000.0000.0000.000
91A140ASN0-0.083-0.05610.8890.0000.0000.0000.0000.0000.000
92A141ALA00.0350.04214.110-0.013-0.0130.0000.0000.0000.000
93A142THR0-0.012-0.01115.736-0.012-0.0120.0000.0000.0000.000
94A143PHE0-0.061-0.00518.7630.0110.0110.0000.0000.0000.000
95A144GLY00.002-0.00520.931-0.015-0.0150.0000.0000.0000.000
96A145LYS10.9200.94123.963-0.066-0.0660.0000.0000.0000.000
97A146SER00.0700.03426.3340.0040.0040.0000.0000.0000.000
98A147TYR0-0.057-0.02926.659-0.001-0.0010.0000.0000.0000.000
99A148GLU-1-0.923-0.95628.6620.0760.0760.0000.0000.0000.000
100A149LYS10.8510.92029.078-0.133-0.1330.0000.0000.0000.000
101A150THR00.0250.01632.2030.0000.0000.0000.0000.0000.000
102A151ILE0-0.048-0.02931.0090.0030.0030.0000.0000.0000.000
103A152THR00.0020.00435.200-0.004-0.0040.0000.0000.0000.000
104A153THR0-0.038-0.02034.1860.0020.0020.0000.0000.0000.000
105A154ARG10.8250.89532.735-0.109-0.1090.0000.0000.0000.000
106A155ASP-1-0.757-0.84838.5790.0680.0680.0000.0000.0000.000
107A156VAL0-0.013-0.01037.9520.0050.0050.0000.0000.0000.000
108A157GLN0-0.043-0.03138.899-0.006-0.0060.0000.0000.0000.000
109A158PRO00.0100.02041.3880.0000.0000.0000.0000.0000.000
110A159SER0-0.023-0.02042.8490.0010.0010.0000.0000.0000.000
111A160VAL0-0.001-0.01245.086-0.002-0.0020.0000.0000.0000.000
112A161GLY00.0310.02147.8310.0010.0010.0000.0000.0000.000
113A162PHE0-0.030-0.01048.851-0.001-0.0010.0000.0000.0000.000
114A163ALA0-0.052-0.02448.1580.0020.0020.0000.0000.0000.000
115A164SER00.0310.01048.2230.0010.0010.0000.0000.0000.000
116A165ARG11.0081.02548.452-0.046-0.0460.0000.0000.0000.000
117A166GLY00.0190.00750.883-0.001-0.0010.0000.0000.0000.000
118A167SER0-0.064-0.01853.6990.0000.0000.0000.0000.0000.000
119A168LEU00.0200.00256.356-0.001-0.0010.0000.0000.0000.000
120A169LEU00.0270.02358.035-0.001-0.0010.0000.0000.0000.000
121A170PRO0-0.056-0.00161.2040.0000.0000.0000.0000.0000.000
122A171GLY00.0260.00564.6260.0000.0000.0000.0000.0000.000
123A172LYS10.8060.87966.677-0.020-0.0200.0000.0000.0000.000
124A173ILE0-0.074-0.04667.9130.0000.0000.0000.0000.0000.000
125A174ALA00.0130.01063.3290.0000.0000.0000.0000.0000.000
126A175GLU-1-0.848-0.91263.9720.0270.0270.0000.0000.0000.000
127A176GLY0-0.007-0.00660.5790.0000.0000.0000.0000.0000.000
128A177LEU00.0410.02256.9340.0000.0000.0000.0000.0000.000
129A178PRO0-0.036-0.01252.7870.0010.0010.0000.0000.0000.000
130A179VAL00.002-0.01651.3640.0010.0010.0000.0000.0000.000
131A180MET0-0.041-0.01946.5110.0000.0000.0000.0000.0000.000
132A181ALA00.0270.02547.6510.0020.0020.0000.0000.0000.000
133A182LEU00.0260.00041.9540.0000.0000.0000.0000.0000.000
134A183ASN00.0240.02044.341-0.001-0.0010.0000.0000.0000.000
135A184VAL0-0.010-0.01547.9320.0010.0010.0000.0000.0000.000
136A185ASN0-0.0020.00150.708-0.001-0.0010.0000.0000.0000.000
137A186HIS0-0.0150.00154.182-0.002-0.0020.0000.0000.0000.000
138A187VAL00.0380.01753.3890.0020.0020.0000.0000.0000.000
139A188ASP-1-0.825-0.86155.4660.0360.0360.0000.0000.0000.000
140A189VAL0-0.019-0.02256.1910.0010.0010.0000.0000.0000.000
141A190ASN0-0.049-0.02357.581-0.003-0.0030.0000.0000.0000.000
142A191PHE00.0470.00959.6470.0010.0010.0000.0000.0000.000
143A192PHE00.0230.01358.189-0.001-0.0010.0000.0000.0000.000
144A193ARG10.9350.95663.109-0.024-0.0240.0000.0000.0000.000
145A194VAL0-0.017-0.00561.7610.0000.0000.0000.0000.0000.000
146A195LYS10.8950.94364.646-0.027-0.0270.0000.0000.0000.000
147A196PRO00.0790.02666.7070.0000.0000.0000.0000.0000.000
148A197GLY0-0.041-0.00668.9820.0000.0000.0000.0000.0000.000
149A198SER0-0.007-0.01663.9550.0000.0000.0000.0000.0000.000
150A199LEU00.0200.01963.1150.0010.0010.0000.0000.0000.000
151A200ALA00.0460.02362.3260.0010.0010.0000.0000.0000.000
152A201SER00.0290.01059.7880.0010.0010.0000.0000.0000.000
153A202PHE0-0.008-0.00957.7010.0010.0010.0000.0000.0000.000
154A203VAL0-0.004-0.01657.6470.0010.0010.0000.0000.0000.000
155A204SER00.0070.00056.7210.0010.0010.0000.0000.0000.000
156A205GLN0-0.038-0.02353.7680.0000.0000.0000.0000.0000.000
157A206TRP0-0.072-0.03253.0890.0030.0030.0000.0000.0000.000
158A207GLU-1-0.910-0.93551.8050.0360.0360.0000.0000.0000.000
159A208TYR0-0.106-0.09249.4880.0030.0030.0000.0000.0000.000
160A223MET0-0.010-0.01060.2980.0000.0000.0000.0000.0000.000
161A224ALA00.003-0.01062.404-0.001-0.0010.0000.0000.0000.000
162A225ASP-1-0.901-0.92664.3090.0250.0250.0000.0000.0000.000
163A226LEU0-0.045-0.03563.1240.0010.0010.0000.0000.0000.000
164A227VAL0-0.043-0.02865.454-0.001-0.0010.0000.0000.0000.000
165A228TYR00.0040.00760.9350.0010.0010.0000.0000.0000.000
166A229THR0-0.034-0.01963.980-0.001-0.0010.0000.0000.0000.000
167A230GLY0-0.0040.00261.1490.0000.0000.0000.0000.0000.000
168A231ARG10.8230.87559.023-0.038-0.0380.0000.0000.0000.000
169A232PHE00.0020.01058.268-0.001-0.0010.0000.0000.0000.000
170A233ASP-1-0.885-0.95158.0470.0380.0380.0000.0000.0000.000
171A234LEU0-0.057-0.02653.3760.0000.0000.0000.0000.0000.000
172A235ASN0-0.033-0.03754.9030.0010.0010.0000.0000.0000.000
173A236PRO0-0.0360.00350.090-0.001-0.0010.0000.0000.0000.000
174A237ALA0-0.005-0.00849.7830.0000.0000.0000.0000.0000.000
175A238ARG10.7470.81645.602-0.059-0.0590.0000.0000.0000.000
176A239ASN0-0.039-0.03842.5800.0010.0010.0000.0000.0000.000
177A240THR00.0500.03343.2650.0020.0020.0000.0000.0000.000
178A241ARG10.9150.96243.231-0.065-0.0650.0000.0000.0000.000
179A242GLU-1-0.821-0.89945.6600.0460.0460.0000.0000.0000.000
180A243LYS10.9420.95449.094-0.042-0.0420.0000.0000.0000.000
181A244LEU00.0170.02250.865-0.002-0.0020.0000.0000.0000.000
182A245LEU0-0.016-0.01954.1970.0010.0010.0000.0000.0000.000
183A246LEU0-0.0240.00456.258-0.001-0.0010.0000.0000.0000.000
184A247PRO00.0160.00259.333-0.001-0.0010.0000.0000.0000.000
185A248LEU00.0450.00761.7780.0000.0000.0000.0000.0000.000
186A249SER00.0100.00265.242-0.001-0.0010.0000.0000.0000.000
187A250ASP-1-0.990-0.97968.2840.0240.0240.0000.0000.0000.000
188A251ILE00.0010.00065.0600.0000.0000.0000.0000.0000.000
189A252LYS10.9720.98269.530-0.021-0.0210.0000.0000.0000.000
190A253PRO0-0.059-0.01769.851-0.001-0.0010.0000.0000.0000.000
191A254LEU00.0300.00564.7100.0010.0010.0000.0000.0000.000
192A255GLN00.0410.01068.8550.0000.0000.0000.0000.0000.000
193A256GLN0-0.0460.00170.9730.0000.0000.0000.0000.0000.000
194A257ALA00.0460.03770.1210.0010.0010.0000.0000.0000.000
195A258GLY00.0320.02268.3590.0000.0000.0000.0000.0000.000
196A259VAL00.0120.00662.1790.0000.0000.0000.0000.0000.000
197A260TYR0-0.022-0.02562.8060.0000.0000.0000.0000.0000.000
198A261VAL00.0110.00356.9210.0010.0010.0000.0000.0000.000
199A262ALA0-0.0210.00956.993-0.001-0.0010.0000.0000.0000.000
200A263VAL00.003-0.01253.5240.0010.0010.0000.0000.0000.000
201A264MET0-0.0030.02351.9390.0000.0000.0000.0000.0000.000
202A265ASN0-0.022-0.00150.4330.0020.0020.0000.0000.0000.000
203A273SER00.009-0.00643.0020.0010.0010.0000.0000.0000.000
204A274ASN00.0030.00044.442-0.003-0.0030.0000.0000.0000.000
205A275ALA00.0580.02847.497-0.001-0.0010.0000.0000.0000.000
206A276ALA0-0.005-0.01349.921-0.002-0.0020.0000.0000.0000.000
207A277THR0-0.039-0.02451.7650.0010.0010.0000.0000.0000.000
208A278LEU00.0170.00654.192-0.001-0.0010.0000.0000.0000.000
209A279PHE00.0190.00257.1370.0000.0000.0000.0000.0000.000
210A280THR00.0230.01360.0330.0000.0000.0000.0000.0000.000
211A281LEU0-0.014-0.00163.3760.0000.0000.0000.0000.0000.000
212A282SER0-0.014-0.03966.847-0.001-0.0010.0000.0000.0000.000
213A283ASP-1-0.854-0.94469.2430.0190.0190.0000.0000.0000.000
214A284ILE0-0.0350.00270.077-0.001-0.0010.0000.0000.0000.000
215A285GLY00.0340.03368.4470.0010.0010.0000.0000.0000.000
216A286VAL0-0.014-0.01165.519-0.001-0.0010.0000.0000.0000.000
217A287SER00.0020.00165.9750.0000.0000.0000.0000.0000.000
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