FMODB

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

Last updated: 2025-07-23

All entries: 44592

Number of unique PDB entries: 7794

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FMODB ID: 9LG92

Calculation Name: 5C8J-I-Xray540

Preferred Name:

Target Type:

Ligand Name: dodecyl-beta-d-maltoside

ligand 3-letter code: LMT

PDB ID: 5C8J

Chain ID: I

ChEMBL ID:

UniProt ID: Q57904

Base Structure: X-ray

Registration Date: 2025-07-11

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 252
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1055709.200177
FMO2-HF: Nuclear repulsion 1003486.124886
FMO2-HF: Total energy -52223.075292
FMO2-MP2: Total energy -52378.835599


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(I:5:ILE)


Summations of interaction energy for fragment #1(I:5:ILE)
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.
-8.463-4.5721.288-2.326-2.8540.016
Interaction energy analysis for fragmet #1(I:5:ILE)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.161 / q_NPA : 0.058
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].
4I6PHE0-0.0590.0914.194-1.215-0.8760.000-0.099-0.2390.000
5I7ASP00.123-0.0523.156-1.3100.1140.026-0.692-0.7590.003
6I7ASP-1-0.907-0.8083.7893.5323.8700.008-0.131-0.2150.001
7I8ILE00.089-0.0923.527-3.691-2.8200.022-0.455-0.4380.004
8I8ILE0-0.0490.1182.667-1.007-0.2761.234-0.866-1.1000.008
9I9TYR00.095-0.0694.213-1.166-1.020-0.001-0.072-0.0730.000
10I9TYR0-0.1240.0434.719-0.287-0.245-0.001-0.011-0.0300.000
11I10TYR00.056-0.0915.963-0.273-0.2730.0000.0000.0000.000
12I10TYR0-0.1270.0548.006-0.223-0.2230.0000.0000.0000.000
13I11LYS00.145-0.0678.323-0.341-0.3410.0000.0000.0000.000
14I11LYS10.7721.0067.841-2.818-2.8180.0000.0000.0000.000
15I12THR00.014-0.0868.941-0.225-0.2250.0000.0000.0000.000
16I12THR0-0.0720.0338.121-0.037-0.0370.0000.0000.0000.000
17I13LEU00.042-0.09810.428-0.116-0.1160.0000.0000.0000.000
18I13LEU0-0.0540.11110.617-0.029-0.0290.0000.0000.0000.000
19I14ASP00.087-0.09312.167-0.127-0.1270.0000.0000.0000.000
20I14ASP-1-0.855-0.80412.0530.5750.5750.0000.0000.0000.000
21I15ALA00.101-0.10313.732-0.129-0.1290.0000.0000.0000.000
22I15ALA0-0.0660.11814.4370.0230.0230.0000.0000.0000.000
23I16ILE00.065-0.08815.275-0.045-0.0450.0000.0000.0000.000
24I16ILE0-0.1080.08414.318-0.008-0.0080.0000.0000.0000.000
25I17PHE00.079-0.09216.508-0.047-0.0470.0000.0000.0000.000
26I17PHE0-0.0940.08415.983-0.024-0.0240.0000.0000.0000.000
27I18MET00.075-0.11617.879-0.067-0.0670.0000.0000.0000.000
28I18MET0-0.0750.11917.398-0.015-0.0150.0000.0000.0000.000
29I19PRO0-0.023-0.13619.611-0.033-0.0330.0000.0000.0000.000
30I20ILE00.0430.00722.021-0.016-0.0160.0000.0000.0000.000
31I20ILE0-0.0760.10020.947-0.004-0.0040.0000.0000.0000.000
32I21ILE00.083-0.10020.643-0.034-0.0340.0000.0000.0000.000
33I21ILE0-0.0870.09117.439-0.002-0.0020.0000.0000.0000.000
34I22LYS00.082-0.08722.045-0.025-0.0250.0000.0000.0000.000
35I22LYS10.8741.05822.563-0.250-0.2500.0000.0000.0000.000
36I23VAL00.027-0.10524.698-0.009-0.0090.0000.0000.0000.000
37I23VAL0-0.0810.10026.5980.0010.0010.0000.0000.0000.000
38I24LEU00.110-0.08626.105-0.012-0.0120.0000.0000.0000.000
39I24LEU0-0.1080.10024.8000.0000.0000.0000.0000.0000.000
40I25HIS00.145-0.07726.4720.0020.0020.0000.0000.0000.000
41I25HIS0-0.1190.09629.6430.0000.0000.0000.0000.0000.000
42I26PRO00.039-0.08224.336-0.004-0.0040.0000.0000.0000.000
43I27ALA00.1510.00525.211-0.015-0.0150.0000.0000.0000.000
44I27ALA0-0.1030.08529.4280.0000.0000.0000.0000.0000.000
45I28LEU0-0.027-0.12627.450-0.015-0.0150.0000.0000.0000.000
46I28LEU0-0.0540.11228.6740.0010.0010.0000.0000.0000.000
47I29ALA00.157-0.07523.603-0.003-0.0030.0000.0000.0000.000
48I29ALA0-0.0530.11422.5870.0030.0030.0000.0000.0000.000
49I30ILE00.023-0.11322.7210.0020.0020.0000.0000.0000.000
50I30ILE0-0.0920.09321.144-0.004-0.0040.0000.0000.0000.000
51I31LEU00.135-0.07023.758-0.017-0.0170.0000.0000.0000.000
52I31LEU0-0.0960.09228.2450.0010.0010.0000.0000.0000.000
53I32ILE00.055-0.10725.782-0.013-0.0130.0000.0000.0000.000
54I32ILE0-0.0930.09723.8410.0020.0020.0000.0000.0000.000
55I33ILE00.144-0.07721.1420.0030.0030.0000.0000.0000.000
56I33ILE0-0.0820.09018.873-0.002-0.0020.0000.0000.0000.000
57I34ALA00.087-0.10822.274-0.014-0.0140.0000.0000.0000.000
58I34ALA0-0.0830.09424.326-0.001-0.0010.0000.0000.0000.000
59I35ILE00.087-0.08524.045-0.017-0.0170.0000.0000.0000.000
60I35ILE0-0.0800.09727.4060.0020.0020.0000.0000.0000.000
61I36ILE00.061-0.09423.579-0.008-0.0080.0000.0000.0000.000
62I36ILE0-0.1010.09921.5880.0020.0020.0000.0000.0000.000
63I37VAL00.100-0.12521.2030.0080.0080.0000.0000.0000.000
64I37VAL0-0.0920.10219.274-0.006-0.0060.0000.0000.0000.000
65I38SER00.051-0.08022.251-0.017-0.0170.0000.0000.0000.000
66I38SER0-0.0100.07826.3130.0000.0000.0000.0000.0000.000
67I39LEU0-0.009-0.11025.659-0.009-0.0090.0000.0000.0000.000
68I39LEU0-0.0640.10926.6210.0030.0030.0000.0000.0000.000
69I40ILE00.118-0.06622.5690.0070.0070.0000.0000.0000.000
70I40ILE0-0.0870.08120.356-0.001-0.0010.0000.0000.0000.000
71I41ILE00.023-0.10124.0460.0010.0010.0000.0000.0000.000
72I41ILE0-0.1130.08221.482-0.006-0.0060.0000.0000.0000.000
73I42ASN00.156-0.04724.834-0.007-0.0070.0000.0000.0000.000
74I42ASN0-0.1200.04728.988-0.007-0.0070.0000.0000.0000.000
75I43ILE00.116-0.06127.221-0.002-0.0020.0000.0000.0000.000
76I43ILE0-0.1130.07226.2390.0030.0030.0000.0000.0000.000
77I44ALA00.075-0.09424.4260.0120.0120.0000.0000.0000.000
78I44ALA0-0.1070.08123.756-0.005-0.0050.0000.0000.0000.000
79I45THR0-0.128-0.16525.8290.0020.0020.0000.0000.0000.000
80I45THR0-0.040-0.00426.232-0.001-0.0010.0000.0000.0000.000
81I102PRO00.0870.00823.392-0.006-0.0060.0000.0000.0000.000
82I103MET00.1080.03922.371-0.008-0.0080.0000.0000.0000.000
83I103MET0-0.0610.09623.4880.0050.0050.0000.0000.0000.000
84I104ILE00.090-0.09819.549-0.008-0.0080.0000.0000.0000.000
85I104ILE0-0.0450.12417.8650.0000.0000.0000.0000.0000.000
86I105TYR00.098-0.08517.945-0.068-0.0680.0000.0000.0000.000
87I105TYR0-0.0750.10318.1420.0020.0020.0000.0000.0000.000
88I106THR00.034-0.09917.903-0.022-0.0220.0000.0000.0000.000
89I106THR0-0.0360.07221.4780.0150.0150.0000.0000.0000.000
90I107TRP00.036-0.11218.0220.0220.0220.0000.0000.0000.000
91I107TRP0-0.0640.09117.5380.0080.0080.0000.0000.0000.000
92I108VAL00.057-0.07813.972-0.051-0.0510.0000.0000.0000.000
93I108VAL0-0.0590.11212.338-0.005-0.0050.0000.0000.0000.000
94I109PRO00.069-0.09813.416-0.073-0.0730.0000.0000.0000.000
95I110ILE00.1390.03314.8310.0080.0080.0000.0000.0000.000
96I110ILE0-0.0810.10417.8350.0050.0050.0000.0000.0000.000
97I111ILE00.083-0.09813.7400.0550.0550.0000.0000.0000.000
98I111ILE0-0.0820.10211.911-0.011-0.0110.0000.0000.0000.000
99I112LEU00.098-0.09810.511-0.099-0.0990.0000.0000.0000.000
100I112LEU0-0.0570.1139.647-0.016-0.0160.0000.0000.0000.000
101I113ILE00.095-0.07211.2770.0200.0200.0000.0000.0000.000
102I113ILE0-0.0650.11114.3530.0140.0140.0000.0000.0000.000
103I114PHE00.062-0.10414.0820.0680.0680.0000.0000.0000.000
104I114PHE0-0.1000.08014.9680.0010.0010.0000.0000.0000.000
105I115ILE00.068-0.11710.5590.1530.1530.0000.0000.0000.000
106I115ILE0-0.0950.1097.795-0.060-0.0600.0000.0000.0000.000
107I116TYR00.108-0.09011.530-0.021-0.0210.0000.0000.0000.000
108I116TYR0-0.1190.06510.686-0.027-0.0270.0000.0000.0000.000
109I117LEU00.034-0.11412.2360.0920.0920.0000.0000.0000.000
110I117LEU0-0.0710.10916.1150.0030.0030.0000.0000.0000.000
111I118ARG00.106-0.07014.6640.0740.0740.0000.0000.0000.000
112I118ARG10.8701.05213.3580.4560.4560.0000.0000.0000.000
113I119HIS00.045-0.07612.281-0.002-0.0020.0000.0000.0000.000
114I119HIS10.8381.01011.407-0.273-0.2730.0000.0000.0000.000
115I120VAL00.021-0.08513.5560.0660.0660.0000.0000.0000.000
116I120VAL0-0.1090.10615.7950.0020.0020.0000.0000.0000.000
117I121TYR00.060-0.11516.5940.0370.0370.0000.0000.0000.000
118I121TYR0-0.0310.09319.986-0.004-0.0040.0000.0000.0000.000
119I122GLY00.032-0.08817.736-0.014-0.0140.0000.0000.0000.000
120I123PHE00.1570.02718.8130.0420.0420.0000.0000.0000.000
121I123PHE0-0.1380.07820.048-0.006-0.0060.0000.0000.0000.000
122I124GLY0-0.046-0.12318.136-0.029-0.0290.0000.0000.0000.000
123I125GLY00.0090.01016.2110.0260.0260.0000.0000.0000.000
124I126VAL00.1130.01816.362-0.003-0.0030.0000.0000.0000.000
125I126VAL0-0.0990.08915.8680.0050.0050.0000.0000.0000.000
126I127TYR00.122-0.08117.7260.0250.0250.0000.0000.0000.000
127I127TYR0-0.0850.07720.840-0.008-0.0080.0000.0000.0000.000
128I128GLN00.096-0.08320.7820.0070.0070.0000.0000.0000.000
129I128GLN0-0.1040.06821.232-0.015-0.0150.0000.0000.0000.000
130I129GLU00.041-0.11819.358-0.020-0.0200.0000.0000.0000.000
131I129GLU-1-1.042-0.86516.8570.3190.3190.0000.0000.0000.000
132I130LEU0-0.008-0.12920.8340.0090.0090.0000.0000.0000.000
133I130LEU0-0.1220.07820.0900.0070.0070.0000.0000.0000.000
134I131ASN00.070-0.06523.0100.0030.0030.0000.0000.0000.000
135I131ASN0-0.1320.05624.8820.0060.0060.0000.0000.0000.000
136I132PRO00.092-0.07025.843-0.017-0.0170.0000.0000.0000.000
137I133GLY0-0.009-0.01827.099-0.004-0.0040.0000.0000.0000.000
138I134TRP00.069-0.00527.268-0.013-0.0130.0000.0000.0000.000
139I134TRP0-0.0740.11622.5070.0030.0030.0000.0000.0000.000
140I135ASN00.055-0.08426.980-0.005-0.0050.0000.0000.0000.000
141I135ASN0-0.0840.06930.5980.0060.0060.0000.0000.0000.000
142I136GLY00.026-0.08725.560-0.016-0.0160.0000.0000.0000.000
143I137VAL00.051-0.02126.5480.0080.0080.0000.0000.0000.000
144I137VAL0-0.0940.11529.871-0.001-0.0010.0000.0000.0000.000
145I138VAL00.059-0.11625.8090.0120.0120.0000.0000.0000.000
146I138VAL0-0.0280.11123.654-0.002-0.0020.0000.0000.0000.000
147I139VAL00.095-0.10627.0600.0130.0130.0000.0000.0000.000
148I139VAL0-0.0660.10329.1800.0000.0000.0000.0000.0000.000
149I140TYR00.057-0.11330.474-0.010-0.0100.0000.0000.0000.000
150I140TYR0-0.0340.13432.6410.0000.0000.0000.0000.0000.000
151I141LEU00.128-0.10934.0000.0080.0080.0000.0000.0000.000
152I141LEU0-0.1030.11732.680-0.001-0.0010.0000.0000.0000.000
153I142PRO00.015-0.09035.740-0.005-0.0050.0000.0000.0000.000
154I143ILE00.0850.04739.536-0.002-0.0020.0000.0000.0000.000
155I143ILE0-0.0560.08342.0220.0000.0000.0000.0000.0000.000
156I144ILE00.106-0.11938.975-0.002-0.0020.0000.0000.0000.000
157I144ILE0-0.0590.10835.5930.0000.0000.0000.0000.0000.000
158I145LEU00.118-0.10436.301-0.005-0.0050.0000.0000.0000.000
159I145LEU0-0.0760.11333.7760.0000.0000.0000.0000.0000.000
160I146SER00.005-0.10237.152-0.007-0.0070.0000.0000.0000.000
161I146SER0-0.0300.06840.6400.0030.0030.0000.0000.0000.000
162I147LYS0-0.019-0.08839.9320.0000.0000.0000.0000.0000.000
163I147LYS10.8891.05341.6190.0450.0450.0000.0000.0000.000
164I148ILE00.145-0.06536.7910.0020.0020.0000.0000.0000.000
165I148ILE0-0.0980.10834.8820.0000.0000.0000.0000.0000.000
166I149LEU00.018-0.15738.232-0.002-0.0020.0000.0000.0000.000
167I149LEU0-0.0490.14239.5960.0000.0000.0000.0000.0000.000
168I150PHE00.136-0.07635.848-0.005-0.0050.0000.0000.0000.000
169I150PHE0-0.0830.08733.4270.0000.0000.0000.0000.0000.000
170I151ILE00.044-0.08736.092-0.009-0.0090.0000.0000.0000.000
171I151ILE0-0.0710.10839.1580.0000.0000.0000.0000.0000.000
172I152ASP00.124-0.09937.475-0.008-0.0080.0000.0000.0000.000
173I152ASP-1-0.890-0.82538.314-0.084-0.0840.0000.0000.0000.000
174I153PHE00.095-0.08533.757-0.002-0.0020.0000.0000.0000.000
175I153PHE0-0.0880.08728.446-0.001-0.0010.0000.0000.0000.000
176I154TRP00.110-0.08332.720-0.011-0.0110.0000.0000.0000.000
177I154TRP0-0.1050.07731.552-0.004-0.0040.0000.0000.0000.000
178I155HIS00.060-0.10833.699-0.011-0.0110.0000.0000.0000.000
179I155HIS0-0.0940.09637.2690.0020.0020.0000.0000.0000.000
180I156TRP00.122-0.07033.134-0.003-0.0030.0000.0000.0000.000
181I156TRP0-0.1030.08026.888-0.004-0.0040.0000.0000.0000.000
182I157LEU00.103-0.10129.492-0.004-0.0040.0000.0000.0000.000
183I157LEU0-0.1150.10427.783-0.002-0.0020.0000.0000.0000.000
184I158GLY0-0.010-0.12429.770-0.013-0.0130.0000.0000.0000.000
185I159SER00.0640.01332.051-0.008-0.0080.0000.0000.0000.000
186I159SER0-0.0060.08932.9410.0060.0060.0000.0000.0000.000
187I160ILE0-0.019-0.11628.1160.0060.0060.0000.0000.0000.000
188I160ILE0-0.0900.11626.099-0.002-0.0020.0000.0000.0000.000
189I161PHE00.045-0.09927.427-0.010-0.0100.0000.0000.0000.000
190I161PHE0-0.1080.07822.986-0.004-0.0040.0000.0000.0000.000
191I162TYR00.035-0.11328.255-0.013-0.0130.0000.0000.0000.000
192I162TYR0-0.0390.10531.3680.0040.0040.0000.0000.0000.000
193I163LYS00.042-0.06931.341-0.001-0.0010.0000.0000.0000.000
194I163LYS10.8111.01726.3170.2140.2140.0000.0000.0000.000
195I164GLY00.009-0.12032.4410.0120.0120.0000.0000.0000.000
196I165GLY00.0160.00434.562-0.010-0.0100.0000.0000.0000.000
197I166PHE00.043-0.00837.2460.0080.0080.0000.0000.0000.000
198I166PHE0-0.0850.09437.628-0.001-0.0010.0000.0000.0000.000
199I167LYS00.118-0.05437.981-0.007-0.0070.0000.0000.0000.000
200I167LYS10.8861.04739.8300.0970.0970.0000.0000.0000.000
201I168ILE00.033-0.11039.390-0.001-0.0010.0000.0000.0000.000
202I168ILE0-0.0440.11137.8570.0000.0000.0000.0000.0000.000
203I169VAL00.081-0.05540.2000.0000.0000.0000.0000.0000.000
204I169VAL0-0.1090.06242.6170.0010.0010.0000.0000.0000.000
205I170SER00.096-0.07143.9870.0010.0010.0000.0000.0000.000
206I170SER0-0.0410.06046.5210.0020.0020.0000.0000.0000.000
207I171ASN00.106-0.04243.138-0.006-0.0060.0000.0000.0000.000
208I171ASN0-0.0700.07742.6100.0000.0000.0000.0000.0000.000
209I172THR0-0.026-0.04043.4810.0020.0020.0000.0000.0000.000
210I172THR0-0.0650.01345.3820.0010.0010.0000.0000.0000.000
211I173ALA00.168-0.06543.733-0.001-0.0010.0000.0000.0000.000
212I173ALA0-0.0710.10844.5550.0000.0000.0000.0000.0000.000
213I174LEU00.039-0.14140.164-0.001-0.0010.0000.0000.0000.000
214I174LEU0-0.0890.11737.872-0.001-0.0010.0000.0000.0000.000
215I175GLY00.049-0.06938.0330.0020.0020.0000.0000.0000.000
216I176TRP00.0840.01138.2230.0000.0000.0000.0000.0000.000
217I176TRP0-0.0070.10833.1250.0020.0020.0000.0000.0000.000
218I177LEU00.089-0.10233.6270.0050.0050.0000.0000.0000.000
219I177LEU0-0.0860.11330.2960.0000.0000.0000.0000.0000.000
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