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: 76L3K

Calculation Name: 3LXU-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LXU

Chain ID: X

ChEMBL ID:

UniProt ID: Q9V6K1

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 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 1217
LigandResidueName
LigandFragmentNumber 0
LigandCharge CYM=-1
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -38786675.430886
FMO2-HF: Nuclear repulsion 38309917.076475
FMO2-HF: Total energy -476758.354411
FMO2-MP2: Total energy -478146.347858


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(X:18:LYS)


Summations of interaction energy for fragment #1(X:18:LYS)
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.
-285.365-289.49441.738-17.832-19.774-0.226
Interaction energy analysis for fragmet #1(X:18:LYS)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.885
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].
3X20GLU-1-0.809-0.9092.060-84.224-81.3058.069-5.173-5.815-0.054
4X21THR0-0.026-0.0254.7375.8605.975-0.001-0.009-0.1050.000
5X22GLY0-0.0360.0027.6003.5983.5980.0000.0000.0000.000
6X23VAL0-0.034-0.0137.5842.4392.4390.0000.0000.0000.000
7X24LEU0-0.051-0.0198.2142.8552.8550.0000.0000.0000.000
8X25ASN00.0070.0017.652-0.545-0.5450.0000.0000.0000.000
9X26PHE0-0.043-0.03510.3230.0620.0620.0000.0000.0000.000
10X27LEU00.0940.05912.8981.0291.0290.0000.0000.0000.000
11X28GLN00.0210.0119.8652.5792.5790.0000.0000.0000.000
12X29LYS10.8300.91112.44723.48723.4870.0000.0000.0000.000
13X30TYR00.0130.02716.1211.5351.5350.0000.0000.0000.000
14X31PRO0-0.048-0.03715.232-0.555-0.5550.0000.0000.0000.000
15X32GLU-1-0.827-0.90015.588-16.916-16.9160.0000.0000.0000.000
16X33TYR0-0.060-0.04416.0310.7220.7220.0000.0000.0000.000
17X34ASP-1-0.746-0.86012.385-21.278-21.2780.0000.0000.0000.000
18X35GLY00.029-0.00212.108-1.933-1.9330.0000.0000.0000.000
19X36ARG10.7570.85114.42918.10418.1040.0000.0000.0000.000
20X37ASP-1-0.876-0.94017.885-13.352-13.3520.0000.0000.0000.000
21X38VAL00.0150.02116.1180.2400.2400.0000.0000.0000.000
22X39THR0-0.040-0.02217.501-0.700-0.7000.0000.0000.0000.000
23X40ILE00.0370.01013.2530.2980.2980.0000.0000.0000.000
24X41ALA00.0200.00917.416-0.068-0.0680.0000.0000.0000.000
25X42ILE0-0.045-0.02714.049-0.444-0.4440.0000.0000.0000.000
26X43PHE00.0310.01217.3320.7430.7430.0000.0000.0000.000
27X44ASP-1-0.734-0.86916.406-18.469-18.4690.0000.0000.0000.000
28X45SER00.019-0.00517.6140.5560.5560.0000.0000.0000.000
29X46GLY00.0080.01818.4620.4490.4490.0000.0000.0000.000
30X47VAL0-0.013-0.00313.680-0.851-0.8510.0000.0000.0000.000
31X48ASP-1-0.771-0.88014.881-15.737-15.7370.0000.0000.0000.000
32X49PRO00.024-0.00214.753-1.152-1.1520.0000.0000.0000.000
33X50ARG10.8140.88615.45415.97315.9730.0000.0000.0000.000
34X51ALA0-0.029-0.00211.3810.0800.0800.0000.0000.0000.000
35X52THR00.0120.0029.063-0.183-0.1830.0000.0000.0000.000
36X53GLY00.0370.0328.165-3.361-3.3610.0000.0000.0000.000
37X54LEU0-0.062-0.0509.098-0.639-0.6390.0000.0000.0000.000
38X55GLU-1-0.807-0.89112.185-21.550-21.5500.0000.0000.0000.000
39X56THR0-0.002-0.01313.7991.0181.0180.0000.0000.0000.000
40X57LEU00.0150.02212.899-1.843-1.8430.0000.0000.0000.000
41X58CYS0-0.040-0.02612.3060.7850.7850.0000.0000.0000.000
42X59ASP-1-0.754-0.84713.657-14.471-14.4710.0000.0000.0000.000
43X60GLY0-0.030-0.01315.9340.9500.9500.0000.0000.0000.000
44X61LYS10.7740.87917.02115.04715.0470.0000.0000.0000.000
45X62THR0-0.061-0.04419.1400.6160.6160.0000.0000.0000.000
46X63VAL00.0460.03017.804-1.220-1.2200.0000.0000.0000.000
47X64LYS10.8130.91210.11228.02528.0250.0000.0000.0000.000
48X65VAL0-0.052-0.01715.565-0.149-0.1490.0000.0000.0000.000
49X66ILE00.0530.03917.8930.6880.6880.0000.0000.0000.000
50X67GLU-1-0.746-0.83720.852-11.213-11.2130.0000.0000.0000.000
51X68ARG10.7540.84519.51213.58113.5810.0000.0000.0000.000
52X69TYR0-0.023-0.02922.4470.6850.6850.0000.0000.0000.000
53X70ASP-1-0.811-0.88823.939-11.758-11.7580.0000.0000.0000.000
54X71CYS0-0.0150.00625.7120.4520.4520.0000.0000.0000.000
55X72SER0-0.031-0.05327.3620.5050.5050.0000.0000.0000.000
56X73GLY00.0320.01629.1160.3780.3780.0000.0000.0000.000
57X74CYS0-0.095-0.01828.8540.3590.3590.0000.0000.0000.000
58X75GLY0-0.009-0.00729.8670.2560.2560.0000.0000.0000.000
59X76ASP-1-0.767-0.84030.850-9.206-9.2060.0000.0000.0000.000
60X77VAL0-0.020-0.01034.0970.1660.1660.0000.0000.0000.000
61X78ASP-1-0.750-0.87236.727-7.390-7.3900.0000.0000.0000.000
62X79MET0-0.0260.01937.8190.2860.2860.0000.0000.0000.000
63X80LYS10.8110.88141.3247.3687.3680.0000.0000.0000.000
64X81LYS10.7930.89944.7636.7406.7400.0000.0000.0000.000
65X82LYS10.9230.96345.8046.7496.7490.0000.0000.0000.000
66X83VAL00.002-0.00647.4470.1420.1420.0000.0000.0000.000
67X84THR0-0.002-0.02448.821-0.161-0.1610.0000.0000.0000.000
68X85PRO00.0290.01748.2520.0180.0180.0000.0000.0000.000
69X86ASP-1-0.835-0.84750.699-5.728-5.7280.0000.0000.0000.000
70X87GLU-1-0.937-0.96549.807-6.267-6.2670.0000.0000.0000.000
71X88ASN0-0.037-0.03553.4040.1560.1560.0000.0000.0000.000
72X89GLY0-0.059-0.03856.0120.0330.0330.0000.0000.0000.000
73X113GLU-1-0.824-0.91544.717-6.578-6.5780.0000.0000.0000.000
74X114LYS10.7230.85744.5677.0577.0570.0000.0000.0000.000
75X115ALA0-0.0010.00945.6350.1020.1020.0000.0000.0000.000
76X116VAL0-0.034-0.01047.5030.0770.0770.0000.0000.0000.000
77X117ARG10.8670.92546.9116.4536.4530.0000.0000.0000.000
78X118VAL0-0.043-0.03746.5300.1650.1650.0000.0000.0000.000
79X119GLY00.0610.04645.441-0.145-0.1450.0000.0000.0000.000
80X120LEU00.008-0.00246.1090.0270.0270.0000.0000.0000.000
81X121LYS10.9270.96046.8336.2546.2540.0000.0000.0000.000
82X122SER0-0.011-0.03142.808-0.022-0.0220.0000.0000.0000.000
83X123PHE0-0.046-0.02844.339-0.070-0.0700.0000.0000.0000.000
84X124SER0-0.032-0.02342.1810.0600.0600.0000.0000.0000.000
85X125ASP-1-0.807-0.89643.161-7.407-7.4070.0000.0000.0000.000
86X126LEU0-0.0060.02243.673-0.050-0.0500.0000.0000.0000.000
87X127LEU0-0.0200.00645.1340.2240.2240.0000.0000.0000.000
88X128PRO0-0.060-0.07247.119-0.077-0.0770.0000.0000.0000.000
89X129SER0-0.010-0.00849.9330.0730.0730.0000.0000.0000.000
90X130LYS10.9360.96848.7736.2626.2620.0000.0000.0000.000
91X131VAL00.0440.04443.684-0.115-0.1150.0000.0000.0000.000
92X132ARG10.7500.86641.8637.6057.6050.0000.0000.0000.000
93X133ASN00.0370.00542.400-0.085-0.0850.0000.0000.0000.000
94X134ASN0-0.066-0.03939.918-0.016-0.0160.0000.0000.0000.000
95X135ILE00.0260.01539.683-0.028-0.0280.0000.0000.0000.000
96X136VAL00.0110.00434.153-0.015-0.0150.0000.0000.0000.000
97X137ALA00.0260.02135.207-0.065-0.0650.0000.0000.0000.000
98X138GLN00.006-0.02329.839-0.316-0.3160.0000.0000.0000.000
99X139ALA0-0.038-0.01929.591-0.363-0.3630.0000.0000.0000.000
100X140LYS10.9110.97929.5549.3009.3000.0000.0000.0000.000
101X141LEU0-0.0340.00226.700-0.233-0.2330.0000.0000.0000.000
102X142LYS10.8280.88623.84311.66411.6640.0000.0000.0000.000
103X143HIS0-0.036-0.02420.4850.2620.2620.0000.0000.0000.000
104X144TRP00.0630.01623.8330.2490.2490.0000.0000.0000.000
105X145ASP-1-0.853-0.89721.732-13.045-13.0450.0000.0000.0000.000
106X146LYS10.8300.90420.93913.41713.4170.0000.0000.0000.000
107X147PRO00.0410.02025.4680.1850.1850.0000.0000.0000.000
108X148HIS00.0530.03423.375-0.067-0.0670.0000.0000.0000.000
109X149LYS10.8540.92327.08810.30110.3010.0000.0000.0000.000
110X150THR0-0.031-0.00928.5610.1020.1020.0000.0000.0000.000
111X151ALA00.0360.02030.4080.2260.2260.0000.0000.0000.000
112X152THR00.0150.00632.3920.1070.1070.0000.0000.0000.000
113X153ALA0-0.016-0.00834.2940.2420.2420.0000.0000.0000.000
114X154ASN00.008-0.01836.2630.0720.0720.0000.0000.0000.000
115X155ALA00.0660.04838.7030.1980.1980.0000.0000.0000.000
116X156SER0-0.018-0.00439.0840.2320.2320.0000.0000.0000.000
117X157ARG10.8810.92139.9377.4747.4740.0000.0000.0000.000
118X158LYS10.8100.90741.7837.4407.4400.0000.0000.0000.000
119X159ILE00.0210.02242.9660.1090.1090.0000.0000.0000.000
120X160VAL0-0.0410.00446.1910.0690.0690.0000.0000.0000.000
121X161GLU-1-0.849-0.92748.759-6.270-6.2700.0000.0000.0000.000
122X162PHE0-0.007-0.00951.4130.0470.0470.0000.0000.0000.000
123X163GLU-1-0.848-0.91754.540-5.523-5.5230.0000.0000.0000.000
124X164SER0-0.0130.00756.2830.0950.0950.0000.0000.0000.000
125X165GLN0-0.010-0.01057.6880.1500.1500.0000.0000.0000.000
126X166ASN0-0.044-0.03361.520-0.010-0.0100.0000.0000.0000.000
127X167PRO00.0300.02464.8170.0350.0350.0000.0000.0000.000
128X168GLY0-0.023-0.02267.6500.0820.0820.0000.0000.0000.000
129X169GLU-1-0.871-0.93069.129-4.396-4.3960.0000.0000.0000.000
130X170ALA00.0570.03068.590-0.046-0.0460.0000.0000.0000.000
131X171SER0-0.024-0.02568.162-0.027-0.0270.0000.0000.0000.000
132X172LYS10.9550.98362.0975.0085.0080.0000.0000.0000.000
133X173LEU0-0.008-0.00868.6100.0060.0060.0000.0000.0000.000
134X174PRO00.0440.05669.4750.0570.0570.0000.0000.0000.000
135X175TRP00.034-0.00272.648-0.051-0.0510.0000.0000.0000.000
136X176ASP-1-0.852-0.94471.991-4.381-4.3810.0000.0000.0000.000
137X177LYS10.8790.91669.9494.2914.2910.0000.0000.0000.000
138X178LYS10.8540.94767.9864.3764.3760.0000.0000.0000.000
139X179ILE00.0860.05166.755-0.088-0.0880.0000.0000.0000.000
140X180LEU0-0.014-0.00565.770-0.070-0.0700.0000.0000.0000.000
141X181LYS10.8140.89662.6964.9204.9200.0000.0000.0000.000
142X182GLU-1-0.898-0.94562.316-4.911-4.9110.0000.0000.0000.000
143X183ASN0-0.038-0.01861.020-0.106-0.1060.0000.0000.0000.000
144X184LEU0-0.002-0.00459.655-0.083-0.0830.0000.0000.0000.000
145X185ASP-1-0.894-0.94257.895-5.338-5.3380.0000.0000.0000.000
146X186PHE0-0.017-0.03356.444-0.116-0.1160.0000.0000.0000.000
147X187GLU-1-0.783-0.90155.518-5.451-5.4510.0000.0000.0000.000
148X188LEU0-0.0280.01051.895-0.129-0.1290.0000.0000.0000.000
149X189GLU-1-0.839-0.92551.859-5.828-5.8280.0000.0000.0000.000
150X190MET0-0.049-0.00650.941-0.114-0.1140.0000.0000.0000.000
151X191LEU0-0.0100.00349.267-0.163-0.1630.0000.0000.0000.000
152X192ASN00.030-0.00547.321-0.259-0.2590.0000.0000.0000.000
153X193SER0-0.088-0.01746.433-0.221-0.2210.0000.0000.0000.000
154X194TYR00.0560.01045.606-0.127-0.1270.0000.0000.0000.000
155X195GLU-1-0.832-0.92541.179-7.636-7.6360.0000.0000.0000.000
156X196LYS10.8010.90241.4126.5116.5110.0000.0000.0000.000
157X197VAL00.0180.01541.549-0.117-0.1170.0000.0000.0000.000
158X198TYR00.0070.00036.683-0.104-0.1040.0000.0000.0000.000
159X199GLY0-0.016-0.01636.169-0.109-0.1090.0000.0000.0000.000
160X200ASP-1-0.840-0.90235.487-8.341-8.3410.0000.0000.0000.000
161X201ILE0-0.071-0.02737.8090.0660.0660.0000.0000.0000.000
162X202LYS10.8090.89735.2338.0548.0540.0000.0000.0000.000
163X203THR00.0290.01735.0080.1970.1970.0000.0000.0000.000
164X204SER0-0.062-0.06136.351-0.123-0.1230.0000.0000.0000.000
165X205TYR00.0180.03333.2080.0120.0120.0000.0000.0000.000
166X206ASP-1-0.731-0.87837.946-7.340-7.3400.0000.0000.0000.000
167X207CYS0-0.069-0.01936.459-0.328-0.3280.0000.0000.0000.000
168X208ILE00.0460.02238.7280.1940.1940.0000.0000.0000.000
169X209LEU0-0.019-0.00937.109-0.194-0.1940.0000.0000.0000.000
170X210PHE00.005-0.01639.9620.2460.2460.0000.0000.0000.000
171X211PRO00.0110.01340.249-0.191-0.1910.0000.0000.0000.000
172X212THR00.0450.01238.5520.1490.1490.0000.0000.0000.000
173X213ALA00.0270.00640.689-0.057-0.0570.0000.0000.0000.000
174X214ASP-1-0.971-0.98736.077-8.511-8.5110.0000.0000.0000.000
175X215GLY0-0.053-0.03835.797-0.302-0.3020.0000.0000.0000.000
176X216TRP0-0.027-0.02035.9830.2930.2930.0000.0000.0000.000
177X217LEU0-0.0200.01135.342-0.293-0.2930.0000.0000.0000.000
178X218THR0-0.020-0.03133.5480.3270.3270.0000.0000.0000.000
179X219ILE00.0280.01435.262-0.211-0.2110.0000.0000.0000.000
180X220VAL0-0.003-0.01432.9910.0920.0920.0000.0000.0000.000
181X221ASP-1-0.817-0.91435.886-7.875-7.8750.0000.0000.0000.000
182X222THR0-0.063-0.04932.6820.0040.0040.0000.0000.0000.000
183X223THR0-0.059-0.02735.576-0.103-0.1030.0000.0000.0000.000
184X224GLU-1-0.759-0.85238.514-7.798-7.7980.0000.0000.0000.000
185X225GLN0-0.115-0.05441.2170.1980.1980.0000.0000.0000.000
186X226GLY0-0.007-0.01242.9750.2030.2030.0000.0000.0000.000
187X227ASP-1-0.858-0.91842.515-7.340-7.3400.0000.0000.0000.000
188X228LEU00.0420.03743.0500.0170.0170.0000.0000.0000.000
189X229ASP-1-0.778-0.85140.227-7.779-7.7790.0000.0000.0000.000
190X230GLN0-0.102-0.04738.127-0.059-0.0590.0000.0000.0000.000
191X231ALA00.0240.01335.969-0.025-0.0250.0000.0000.0000.000
192X232LEU0-0.0090.00329.619-0.192-0.1920.0000.0000.0000.000
193X233ARG10.8260.89732.6098.4928.4920.0000.0000.0000.000
194X234ILE0-0.053-0.02228.773-0.290-0.2900.0000.0000.0000.000
195X235GLY00.0650.03230.9560.3960.3960.0000.0000.0000.000
196X236GLU-1-0.914-0.97930.466-9.462-9.4620.0000.0000.0000.000
197X237TYR0-0.042-0.02620.693-0.175-0.1750.0000.0000.0000.000
198X238SER00.0200.00326.739-0.143-0.1430.0000.0000.0000.000
199X239ARG10.8630.96727.7468.9418.9410.0000.0000.0000.000
200X240THR0-0.009-0.00226.6290.3210.3210.0000.0000.0000.000
201X241HIS00.0210.02927.485-0.143-0.1430.0000.0000.0000.000
202X242GLU-1-0.878-0.96022.347-13.476-13.4760.0000.0000.0000.000
203X243THR0-0.082-0.03722.705-0.732-0.7320.0000.0000.0000.000
204X244ARG10.9010.94720.61413.75213.7520.0000.0000.0000.000
205X245ASN00.0350.02423.7340.3600.3600.0000.0000.0000.000
206X246VAL0-0.025-0.04423.799-0.540-0.5400.0000.0000.0000.000
207X247ASP-1-0.798-0.86026.571-9.785-9.7850.0000.0000.0000.000
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