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: RYKL8

Calculation Name: 2FPH-X-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FPH

Chain ID: X

ChEMBL ID:

UniProt ID: Q8DNW3

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 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 313
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)
Total energy (hartree)
FMO2-HF: Electronic energy -1722679.683071
FMO2-HF: Nuclear repulsion 1656300.552577
FMO2-HF: Total energy -66379.130494
FMO2-MP2: Total energy -66575.774542


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:5:GLY)


Summations of interaction energy for fragment #1(X:5:GLY)
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.
-0.8672.0930.317-1.442-1.8360.002
Interaction energy analysis for fragmet #1(X:5:GLY)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.012
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].
3X6ILE0-0.0700.1023.295-0.1070.3670.035-0.190-0.3200.001
4X7TYR00.046-0.0783.7750.4742.094-0.015-0.806-0.7980.003
5X7TYR0-0.0240.1052.934-0.8570.0090.297-0.446-0.718-0.002
6X8GLN00.142-0.1076.326-0.088-0.0880.0000.0000.0000.000
7X8GLN0-0.0950.10210.6130.0750.0750.0000.0000.0000.000
8X9HIS00.064-0.10210.013-0.117-0.1170.0000.0000.0000.000
9X9HIS0-0.1060.08411.356-0.074-0.0740.0000.0000.0000.000
10X10PHE00.083-0.08112.2790.1300.1300.0000.0000.0000.000
11X10PHE0-0.0590.09410.365-0.013-0.0130.0000.0000.0000.000
12X11SER0-0.007-0.10814.197-0.023-0.0230.0000.0000.0000.000
13X11SER0-0.0160.06718.0830.0360.0360.0000.0000.0000.000
14X12ILE00.120-0.09317.960-0.016-0.0160.0000.0000.0000.000
15X12ILE0-0.0940.08121.1580.0010.0010.0000.0000.0000.000
16X13GLU00.049-0.15120.8330.0120.0120.0000.0000.0000.000
17X13GLU-1-0.969-0.81821.347-0.274-0.2740.0000.0000.0000.000
18X14ASP00.041-0.10217.3540.0550.0550.0000.0000.0000.000
19X14ASP-1-0.810-0.75316.659-0.527-0.5270.0000.0000.0000.000
20X15ARG00.037-0.08318.568-0.006-0.0060.0000.0000.0000.000
21X15ARG10.8691.06818.6070.3880.3880.0000.0000.0000.000
22X16PRO00.061-0.09019.6190.0060.0060.0000.0000.0000.000
23X17PHE00.1110.02219.6710.0240.0240.0000.0000.0000.000
24X17PHE0-0.0850.09016.2250.0150.0150.0000.0000.0000.000
25X18LEU00.046-0.09816.2860.0430.0430.0000.0000.0000.000
26X18LEU0-0.0880.09613.576-0.009-0.0090.0000.0000.0000.000
27X19ASP00.114-0.08917.005-0.011-0.0110.0000.0000.0000.000
28X19ASP-1-1.015-0.86019.903-0.338-0.3380.0000.0000.0000.000
29X20LYS00.076-0.10719.6140.0140.0140.0000.0000.0000.000
30X20LYS10.7891.01420.8730.1640.1640.0000.0000.0000.000
31X21GLY0-0.037-0.11516.5070.0330.0330.0000.0000.0000.000
32X22MET00.131-0.00216.0280.0340.0340.0000.0000.0000.000
33X22MET0-0.0920.10714.271-0.034-0.0340.0000.0000.0000.000
34X23GLU00.047-0.10616.9450.0220.0220.0000.0000.0000.000
35X23GLU-1-0.930-0.82921.526-0.158-0.1580.0000.0000.0000.000
36X24TRP00.053-0.08219.3590.0280.0280.0000.0000.0000.000
37X24TRP0-0.0870.06518.371-0.002-0.0020.0000.0000.0000.000
38X25ILE00.111-0.06915.3930.0540.0540.0000.0000.0000.000
39X25ILE0-0.1010.09812.524-0.006-0.0060.0000.0000.0000.000
40X26LYS00.169-0.04816.7190.0370.0370.0000.0000.0000.000
41X26LYS10.7771.03519.2310.1100.1100.0000.0000.0000.000
42X27LYS00.005-0.12519.2860.0170.0170.0000.0000.0000.000
43X27LYS10.8061.01121.7330.0630.0630.0000.0000.0000.000
44X28VAL00.127-0.06318.6540.0100.0100.0000.0000.0000.000
45X28VAL0-0.0690.11917.583-0.001-0.0010.0000.0000.0000.000
46X29GLU00.050-0.11318.7470.0390.0390.0000.0000.0000.000
47X29GLU-1-0.997-0.87415.804-0.137-0.1370.0000.0000.0000.000
48X30ASP00.035-0.11419.3080.0160.0160.0000.0000.0000.000
49X30ASP-1-0.952-0.86023.471-0.065-0.0650.0000.0000.0000.000
50X31SER0-0.022-0.08422.7020.0050.0050.0000.0000.0000.000
51X31SER0-0.0830.03623.0190.0050.0050.0000.0000.0000.000
52X32TYR00.155-0.02421.1190.0050.0050.0000.0000.0000.000
53X32TYR0-0.1060.08419.7030.0130.0130.0000.0000.0000.000
54X33ALA00.034-0.13822.2060.0250.0250.0000.0000.0000.000
55X33ALA0-0.0610.11524.639-0.003-0.0030.0000.0000.0000.000
56X34PRO00.021-0.09820.834-0.007-0.0070.0000.0000.0000.000
57X35PHE00.0920.01820.621-0.010-0.0100.0000.0000.0000.000
58X35PHE0-0.1200.06820.343-0.009-0.0090.0000.0000.0000.000
59X36LEU00.143-0.10320.8220.0100.0100.0000.0000.0000.000
60X36LEU0-0.1230.13223.129-0.001-0.0010.0000.0000.0000.000
61X37THR0-0.084-0.11521.459-0.013-0.0130.0000.0000.0000.000
62X37THR0-0.0190.06719.3610.0000.0000.0000.0000.0000.000
63X38PRO0-0.058-0.11422.6700.0090.0090.0000.0000.0000.000
64X39PHE00.1430.01523.663-0.001-0.0010.0000.0000.0000.000
65X39PHE0-0.0780.14525.7360.0000.0000.0000.0000.0000.000
66X40ILE0-0.005-0.12321.452-0.013-0.0130.0000.0000.0000.000
67X40ILE0-0.0780.08118.608-0.010-0.0100.0000.0000.0000.000
68X41ASN00.133-0.00822.2290.0210.0210.0000.0000.0000.000
69X41ASN0-0.0670.04621.030-0.017-0.0170.0000.0000.0000.000
70X42PRO00.161-0.05619.141-0.018-0.0180.0000.0000.0000.000
71X43HIS00.0620.00317.124-0.005-0.0050.0000.0000.0000.000
72X43HIS0-0.1170.06216.2010.0260.0260.0000.0000.0000.000
73X44GLN00.135-0.07716.257-0.059-0.0590.0000.0000.0000.000
74X44GLN0-0.1150.07719.3470.0260.0260.0000.0000.0000.000
75X45GLU00.127-0.11816.324-0.044-0.0440.0000.0000.0000.000
76X45GLU-1-0.909-0.78715.5380.0140.0140.0000.0000.0000.000
77X46LYS00.064-0.08812.8770.0380.0380.0000.0000.0000.000
78X46LYS10.7881.04212.3960.1140.1140.0000.0000.0000.000
79X47LEU0-0.004-0.13311.710-0.083-0.0830.0000.0000.0000.000
80X47LEU0-0.1210.09213.509-0.004-0.0040.0000.0000.0000.000
81X48LEU00.189-0.08611.871-0.135-0.1350.0000.0000.0000.000
82X48LEU0-0.0720.11514.0250.0070.0070.0000.0000.0000.000
83X49LYS00.117-0.07011.161-0.012-0.0120.0000.0000.0000.000
84X49LYS10.6830.97310.420-0.201-0.2010.0000.0000.0000.000
85X50ILE00.058-0.0837.4810.2130.2130.0000.0000.0000.000
86X50ILE0-0.1030.0746.760-0.065-0.0650.0000.0000.0000.000
87X51LEU00.131-0.0627.370-0.292-0.2920.0000.0000.0000.000
88X51LEU0-0.1220.08410.7530.0010.0010.0000.0000.0000.000
89X52ALA00.108-0.0869.488-0.074-0.0740.0000.0000.0000.000
90X52ALA0-0.0540.10510.7700.0190.0190.0000.0000.0000.000
91X53LYS00.075-0.0766.0130.1250.1250.0000.0000.0000.000
92X53LYS10.8161.0165.020-0.918-0.9180.0000.0000.0000.000
93X54THR00.006-0.0745.5480.3560.3560.0000.0000.0000.000
94X54THR0-0.1180.0106.578-0.328-0.3280.0000.0000.0000.000
95X55TYR0-0.129-0.0596.4940.0340.0340.0000.0000.0000.000
96X55TYR0-0.0900.05310.886-0.063-0.0630.0000.0000.0000.000
97X56GLY00.166-0.0788.6910.0270.0270.0000.0000.0000.000
98X57LEU00.010-0.0459.2540.0940.0940.0000.0000.0000.000
99X57LEU0-0.0620.10112.658-0.019-0.0190.0000.0000.0000.000
100X58ALA00.108-0.10411.3450.0520.0520.0000.0000.0000.000
101X58ALA0-0.0540.13014.1660.0050.0050.0000.0000.0000.000
102X59CYS00.110-0.11013.247-0.097-0.0970.0000.0000.0000.000
103X59CYS0-0.1660.07912.428-0.033-0.0330.0000.0000.0000.000
104X60SER00.027-0.07214.3340.0830.0830.0000.0000.0000.000
105X60SER0-0.0310.07517.602-0.005-0.0050.0000.0000.0000.000
106X61SER00.101-0.07017.064-0.039-0.0390.0000.0000.0000.000
107X61SER0-0.0840.03116.945-0.008-0.0080.0000.0000.0000.000
108X62SER00.055-0.06518.5410.0330.0330.0000.0000.0000.000
109X62SER00.0020.08623.325-0.010-0.0100.0000.0000.0000.000
110X63GLY00.004-0.08620.5730.0030.0030.0000.0000.0000.000
111X64GLU0-0.018-0.01118.537-0.010-0.0100.0000.0000.0000.000
112X64GLU-1-0.850-0.79514.9030.3090.3090.0000.0000.0000.000
113X65PHE00.008-0.10819.8080.0290.0290.0000.0000.0000.000
114X65PHE0-0.0900.06320.2810.0000.0000.0000.0000.0000.000
115X66VAL00.071-0.10923.4710.0030.0030.0000.0000.0000.000
116X66VAL0-0.0760.10626.269-0.002-0.0020.0000.0000.0000.000
117X67SER00.067-0.07723.496-0.005-0.0050.0000.0000.0000.000
118X67SER0-0.0380.06923.5850.0010.0010.0000.0000.0000.000
119X68SER0-0.040-0.09723.502-0.004-0.0040.0000.0000.0000.000
120X68SER0-0.0270.06224.5230.0060.0060.0000.0000.0000.000
121X69GLU00.090-0.07323.1230.0070.0070.0000.0000.0000.000
122X69GLU-1-1.061-0.89323.851-0.034-0.0340.0000.0000.0000.000
123X70TYR00.051-0.10822.694-0.012-0.0120.0000.0000.0000.000
124X70TYR0-0.1410.06025.247-0.011-0.0110.0000.0000.0000.000
125X71VAL00.038-0.12121.4940.0140.0140.0000.0000.0000.000
126X71VAL0-0.0630.12819.4660.0000.0000.0000.0000.0000.000
127X72ARG00.064-0.10722.602-0.027-0.0270.0000.0000.0000.000
128X72ARG10.8281.04823.786-0.013-0.0130.0000.0000.0000.000
129X73VAL00.075-0.09118.4560.0280.0280.0000.0000.0000.000
130X73VAL0-0.1010.07816.334-0.006-0.0060.0000.0000.0000.000
131X74LEU00.108-0.11918.949-0.035-0.0350.0000.0000.0000.000
132X74LEU0-0.0580.14219.8480.0030.0030.0000.0000.0000.000
133X75LEU00.081-0.08916.3750.0440.0440.0000.0000.0000.000
134X75LEU0-0.0830.07714.509-0.013-0.0130.0000.0000.0000.000
135X76TYR00.017-0.11116.325-0.038-0.0380.0000.0000.0000.000
136X76TYR0-0.0420.11017.0510.0200.0200.0000.0000.0000.000
137X77PRO00.014-0.09416.3220.0410.0410.0000.0000.0000.000
138X78ASP00.112-0.00417.329-0.022-0.0220.0000.0000.0000.000
139X78ASP-1-0.968-0.84814.9930.5270.5270.0000.0000.0000.000
140X79TYR00.054-0.07817.9260.0210.0210.0000.0000.0000.000
141X79TYR0-0.1610.03021.865-0.004-0.0040.0000.0000.0000.000
142X80PHE00.073-0.07220.596-0.009-0.0090.0000.0000.0000.000
143X80PHE0-0.0960.08320.633-0.006-0.0060.0000.0000.0000.000
144X81GLN00.016-0.13020.2190.0400.0400.0000.0000.0000.000
145X81GLN0-0.0430.09224.043-0.005-0.0050.0000.0000.0000.000
146X82PRO0-0.063-0.11419.697-0.015-0.0150.0000.0000.0000.000
147X83GLU00.085-0.01922.9660.0230.0230.0000.0000.0000.000
148X83GLU-1-0.997-0.84126.7280.1490.1490.0000.0000.0000.000
149X84PHE00.131-0.08025.582-0.008-0.0080.0000.0000.0000.000
150X84PHE0-0.1080.07925.3440.0000.0000.0000.0000.0000.000
151X85SER00.017-0.11626.562-0.012-0.0120.0000.0000.0000.000
152X85SER0-0.0190.09229.3670.0020.0020.0000.0000.0000.000
153X86ASP00.071-0.10025.636-0.018-0.0180.0000.0000.0000.000
154X86ASP-1-0.926-0.81524.8950.1410.1410.0000.0000.0000.000
155X87PHE00.027-0.11425.223-0.008-0.0080.0000.0000.0000.000
156X87PHE0-0.0880.09220.632-0.003-0.0030.0000.0000.0000.000
157X88GLU00.039-0.11825.966-0.013-0.0130.0000.0000.0000.000
158X88GLU-1-0.953-0.83128.9430.0320.0320.0000.0000.0000.000
159X89ILE00.092-0.10329.072-0.013-0.0130.0000.0000.0000.000
160X89ILE0-0.0860.09525.7090.0000.0000.0000.0000.0000.000
161X90SER00.103-0.06930.2160.0100.0100.0000.0000.0000.000
162X90SER0-0.0990.01034.786-0.003-0.0030.0000.0000.0000.000
163X91LEU00.099-0.11533.342-0.007-0.0070.0000.0000.0000.000
164X91LEU0-0.1190.13032.9790.0010.0010.0000.0000.0000.000
165X92GLN00.017-0.12434.6500.0030.0030.0000.0000.0000.000
166X92GLN0-0.0590.09037.138-0.003-0.0030.0000.0000.0000.000
167X93GLU00.119-0.08637.989-0.003-0.0030.0000.0000.0000.000
168X93GLU-1-0.905-0.79740.3750.0260.0260.0000.0000.0000.000
169X94ILE00.051-0.11840.2990.0000.0000.0000.0000.0000.000
170X94ILE0-0.1260.07738.793-0.001-0.0010.0000.0000.0000.000
171X95VAL00.106-0.12942.323-0.001-0.0010.0000.0000.0000.000
172X95VAL0-0.1140.12244.4600.0000.0000.0000.0000.0000.000
173X96TYR00.060-0.07345.641-0.001-0.0010.0000.0000.0000.000
174X96TYR0-0.1410.07949.0050.0000.0000.0000.0000.0000.000
175X97SER00.1420.00644.592-0.002-0.0020.0000.0000.0000.000
176X97SER0-0.0990.00446.030-0.001-0.0010.0000.0000.0000.000
177X98ASN00.293-0.03542.8270.0000.0000.0000.0000.0000.000
178X98ASN0-0.1410.05739.6950.0020.0020.0000.0000.0000.000
179X99LYS0-0.011-0.19144.2420.0000.0000.0000.0000.0000.000
180X99LYS10.7601.01444.6990.0010.0010.0000.0000.0000.000
181X100PHE00.090-0.03941.6430.0020.0020.0000.0000.0000.000
182X100PHE0-0.1490.03541.4560.0000.0000.0000.0000.0000.000
183X101GLU00.226-0.06137.0430.0020.0020.0000.0000.0000.000
184X101GLU-1-0.941-0.80934.349-0.030-0.0300.0000.0000.0000.000
185X102TYR00.118-0.09838.100-0.001-0.0010.0000.0000.0000.000
186X102TYR0-0.0800.09137.235-0.001-0.0010.0000.0000.0000.000
187X103LEU00.047-0.10339.288-0.003-0.0030.0000.0000.0000.000
188X103LEU0-0.0820.08543.1890.0000.0000.0000.0000.0000.000
189X104THR00.056-0.03939.809-0.002-0.0020.0000.0000.0000.000
190X104THR00.0460.09538.1390.0000.0000.0000.0000.0000.000
191X105HIS00.134-0.06236.8430.0020.0020.0000.0000.0000.000
192X105HIS0-0.0550.11833.0710.0030.0030.0000.0000.0000.000
193X106ALA00.155-0.05237.788-0.002-0.0020.0000.0000.0000.000
194X106ALA0-0.1510.04340.9690.0000.0000.0000.0000.0000.000
195X107LYS0-0.047-0.16540.511-0.002-0.0020.0000.0000.0000.000
196X107LYS10.7881.04742.5180.0280.0280.0000.0000.0000.000
197X108ILE00.168-0.04938.3790.0010.0010.0000.0000.0000.000
198X108ILE0-0.1060.11836.4310.0010.0010.0000.0000.0000.000
199X109LEU00.065-0.13137.7990.0020.0020.0000.0000.0000.000
200X109LEU0-0.1100.08234.564-0.002-0.0020.0000.0000.0000.000
201X110GLY00.085-0.05638.543-0.003-0.0030.0000.0000.0000.000
202X111THR0-0.150-0.05542.201-0.003-0.0030.0000.0000.0000.000
203X111THR0-0.1120.08143.2940.0000.0000.0000.0000.0000.000
204X112VAL00.129-0.12844.535-0.003-0.0030.0000.0000.0000.000
205X112VAL0-0.0820.10347.2420.0000.0000.0000.0000.0000.000
206X113ILE00.005-0.08847.518-0.001-0.0010.0000.0000.0000.000
207X113ILE0-0.1470.05648.3380.0010.0010.0000.0000.0000.000
208X114ASN00.104-0.09646.977-0.001-0.0010.0000.0000.0000.000
209X114ASN0-0.0890.09347.6180.0020.0020.0000.0000.0000.000
210X115GLN00.150-0.06245.8040.0000.0000.0000.0000.0000.000
211X115GLN0-0.0860.08745.392-0.001-0.0010.0000.0000.0000.000
212X116LEU0-0.003-0.12441.9850.0000.0000.0000.0000.0000.000
213X116LEU0-0.0590.13040.9020.0000.0000.0000.0000.0000.000
214X117GLY00.121-0.04640.474-0.002-0.0020.0000.0000.0000.000
215X118ILE00.023-0.04837.317-0.003-0.0030.0000.0000.0000.000
216X118ILE0-0.0730.11135.2130.0010.0010.0000.0000.0000.000
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