FMODB

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

Last updated: 2025-10-17

All entries: 77277

Number of unique PDB entries: 32023

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FMODB ID: N6RYQ

Calculation Name: 2G9H-D-Xray549

Preferred Name:

Target Type:

Ligand Name: 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid | 1,4-diethylene dioxide

Ligand 3-letter code: EPE | DIO

Ligand of Interest (LOI):

PDB ID: 2G9H

Chain ID: D

ChEMBL ID:

UniProt ID: P01903

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None


IFIE MAP

IFIE Diagram


Modeling method
Optimization MOE:Amber10:EHT
Restraint OptH
Protonation MOE:Protonate 3D
Complement ac.sh, 23 2024 Oct
Water No
Procedure Manual calculation
FMO calculation
FMO method FMO2-MP2/6-31G(d)
Fragmentation Auto
Number of fragment 213
LigandResidueName
LigandFragmentNumber 0
LigandCharge
Software ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922
Total energy (hartree)
FMO2-HF: Electronic energy -2642779.422378
FMO2-HF: Nuclear repulsion 2558560.628584
FMO2-HF: Total energy -84218.793794
FMO2-MP2: Total energy -84470.046387


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(D:4:ILE)


Summations of interaction energy for fragment #1(D:4: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.
58.56564.7173.462-3.227-6.386-0.031
Interaction energy analysis for fragmet #1(D:4:ILE)
Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE
Single fragment Multi fragments
Fragment list
Charge [e] FCHARGE : 1 / q_Mulliken : 0.885 / q_NPA : 0.931
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].
3D6VAL0-0.0220.0133.5994.9657.2650.011-0.953-1.3580.000
4D7GLY00.0210.0163.7657.0467.3350.000-0.062-0.2270.000
5D8ASN0-0.013-0.0183.0008.4859.9970.224-0.525-1.211-0.005
183D186GLY0-0.031-0.0172.256-8.906-8.3651.539-0.950-1.130-0.006
184D187VAL00.006-0.0042.581-9.528-8.1191.688-0.721-2.376-0.020
185D188PRO00.0370.0134.4932.3652.4660.000-0.016-0.0840.000
6D9LEU00.0160.0195.8484.5224.5220.0000.0000.0000.000
7D10ARG10.8780.9328.30632.68132.6810.0000.0000.0000.000
8D11ASN0-0.0070.0008.4294.0134.0130.0000.0000.0000.000
9D12PHE00.0270.0177.6171.7211.7210.0000.0000.0000.000
10D13TYR00.010-0.00411.3141.3351.3350.0000.0000.0000.000
11D14THR0-0.105-0.07913.1931.8721.8720.0000.0000.0000.000
12D15LYS10.8060.92312.49921.71421.7140.0000.0000.0000.000
13D16HIS00.0370.02210.4921.6331.6330.0000.0000.0000.000
14D17ASP-1-0.903-0.93015.233-14.512-14.5120.0000.0000.0000.000
15D18TYR0-0.048-0.03117.803-0.678-0.6780.0000.0000.0000.000
16D19ILE0-0.004-0.00618.6060.6150.6150.0000.0000.0000.000
17D20ASP-1-0.854-0.92721.581-11.187-11.1870.0000.0000.0000.000
18D21LEU0-0.0180.00324.8230.2710.2710.0000.0000.0000.000
19D22LYS10.8610.90927.63610.35010.3500.0000.0000.0000.000
20D23GLY0-0.001-0.00831.1360.0820.0820.0000.0000.0000.000
21D24LEU0-0.0030.01426.5670.1760.1760.0000.0000.0000.000
22D25ILE0-0.003-0.02130.9340.1750.1750.0000.0000.0000.000
23D26ASP-1-0.767-0.87728.834-10.074-10.0740.0000.0000.0000.000
24D27LYS10.7680.85428.12310.52410.5240.0000.0000.0000.000
25D28ASN0-0.013-0.01531.7040.0650.0650.0000.0000.0000.000
26D29LEU00.0050.02727.2890.1910.1910.0000.0000.0000.000
27D30PRO00.019-0.00730.306-0.149-0.1490.0000.0000.0000.000
28D31SER0-0.0360.00124.4320.0330.0330.0000.0000.0000.000
29D32ALA00.0460.01027.5720.0000.0000.0000.0000.0000.000
30D33ASN0-0.0010.00722.1630.0910.0910.0000.0000.0000.000
31D34GLN0-0.014-0.01920.272-0.093-0.0930.0000.0000.0000.000
32D35LEU0-0.048-0.01224.0110.5890.5890.0000.0000.0000.000
33D36GLU-1-0.805-0.90524.134-11.443-11.4430.0000.0000.0000.000
34D37PHE00.0280.00523.6900.5150.5150.0000.0000.0000.000
35D38SER00.0150.02526.342-0.321-0.3210.0000.0000.0000.000
36D39THR0-0.062-0.05624.596-0.234-0.2340.0000.0000.0000.000
37D40GLY00.0220.01927.433-0.113-0.1130.0000.0000.0000.000
38D41ILE0-0.014-0.01927.2280.0770.0770.0000.0000.0000.000
39D42ASN00.0230.01323.677-0.158-0.1580.0000.0000.0000.000
40D43ASP-1-0.799-0.87024.690-10.361-10.3610.0000.0000.0000.000
41D44LEU0-0.058-0.02120.040-0.570-0.5700.0000.0000.0000.000
42D45ILE00.0280.03020.0710.4780.4780.0000.0000.0000.000
43D46SER0-0.080-0.05219.780-0.606-0.6060.0000.0000.0000.000
44D47GLU-1-0.780-0.87116.936-14.953-14.9530.0000.0000.0000.000
45D48SER0-0.024-0.03720.087-0.362-0.3620.0000.0000.0000.000
46D49ASN0-0.032-0.02220.1930.5690.5690.0000.0000.0000.000
47D50ASN0-0.005-0.01322.6430.4780.4780.0000.0000.0000.000
48D51TRP00.0630.03226.1000.0630.0630.0000.0000.0000.000
49D52ASP-1-0.878-0.93128.925-9.081-9.0810.0000.0000.0000.000
50D53GLU-1-0.924-0.95927.953-10.051-10.0510.0000.0000.0000.000
51D54ILE0-0.002-0.00925.5540.2060.2060.0000.0000.0000.000
52D55SER0-0.024-0.01529.1470.2690.2690.0000.0000.0000.000
53D56LYS10.8780.93132.3798.5158.5150.0000.0000.0000.000
54D57PHE0-0.024-0.02528.2460.2050.2050.0000.0000.0000.000
55D58LYS10.8370.93528.13610.14010.1400.0000.0000.0000.000
56D59GLY0-0.027-0.01432.5230.2900.2900.0000.0000.0000.000
57D60LYS10.8670.94933.4458.4028.4020.0000.0000.0000.000
58D61LYS10.9540.98533.1327.8697.8690.0000.0000.0000.000
59D62LEU0-0.011-0.01428.8940.0750.0750.0000.0000.0000.000
60D63ASP-1-0.756-0.82829.604-9.412-9.4120.0000.0000.0000.000
61D64ILE0-0.0160.00123.244-0.119-0.1190.0000.0000.0000.000
62D65PHE0-0.011-0.01421.5170.0560.0560.0000.0000.0000.000
63D66GLY0-0.008-0.01119.622-0.055-0.0550.0000.0000.0000.000
64D67ILE0-0.0110.00113.2890.1410.1410.0000.0000.0000.000
65D68ASP-1-0.780-0.88614.083-18.090-18.0900.0000.0000.0000.000
66D69TYR0-0.069-0.09011.022-1.867-1.8670.0000.0000.0000.000
67D70ASN0-0.028-0.0279.749-3.303-3.3030.0000.0000.0000.000
68D71GLY0-0.027-0.01910.410-1.633-1.6330.0000.0000.0000.000
69D72PRO00.005-0.01812.0001.0721.0720.0000.0000.0000.000
70D73CYS0-0.040-0.02013.726-0.450-0.4500.0000.0000.0000.000
71D74LYS10.9150.9919.43823.24223.2420.0000.0000.0000.000
72D75SER00.0330.01815.8690.2530.2530.0000.0000.0000.000
73D76LYS10.8450.90516.42012.32712.3270.0000.0000.0000.000
74D77TYR00.0190.02015.2300.7990.7990.0000.0000.0000.000
75D78MET0-0.0290.01215.293-0.920-0.9200.0000.0000.0000.000
76D79TYR0-0.015-0.01312.4640.8780.8780.0000.0000.0000.000
77D80GLY00.0460.02417.7460.0220.0220.0000.0000.0000.000
78D81GLY00.0170.01521.4520.0270.0270.0000.0000.0000.000
79D82ALA0-0.0060.00822.8190.3160.3160.0000.0000.0000.000
80D83THR0-0.013-0.01626.1790.0720.0720.0000.0000.0000.000
81D84LEU00.0210.00529.6520.0560.0560.0000.0000.0000.000
82D85SER0-0.057-0.03233.2200.1140.1140.0000.0000.0000.000
83D86GLY0-0.013-0.01634.5140.2170.2170.0000.0000.0000.000
84D87GLN00.0060.00736.4690.2640.2640.0000.0000.0000.000
85D88TYR0-0.066-0.05533.773-0.116-0.1160.0000.0000.0000.000
86D89LEU0-0.0020.01136.0400.2520.2520.0000.0000.0000.000
87D90ASN0-0.009-0.01739.259-0.117-0.1170.0000.0000.0000.000
88D91SER0-0.011-0.00239.1170.0520.0520.0000.0000.0000.000
89D92ALA0-0.003-0.00633.701-0.070-0.0700.0000.0000.0000.000
90D93ARG10.8860.95733.2859.3119.3110.0000.0000.0000.000
91D94LYS10.8410.89832.5868.5988.5980.0000.0000.0000.000
92D95ILE0-0.013-0.00228.8440.2300.2300.0000.0000.0000.000
93D96PRO0-0.026-0.00931.382-0.134-0.1340.0000.0000.0000.000
94D97ILE00.0100.00727.422-0.232-0.2320.0000.0000.0000.000
95D98ASN0-0.032-0.00530.1840.4390.4390.0000.0000.0000.000
96D99LEU00.0210.00023.642-0.395-0.3950.0000.0000.0000.000
97D100TRP0-0.008-0.01126.5160.3460.3460.0000.0000.0000.000
98D101VAL0-0.001-0.01023.545-0.649-0.6490.0000.0000.0000.000
99D102ASN0-0.003-0.01822.1900.0660.0660.0000.0000.0000.000
100D103GLY00.0510.03924.7600.3010.3010.0000.0000.0000.000
101D104LYS10.9290.96727.8079.8289.8280.0000.0000.0000.000
102D105HIS0-0.033-0.01929.035-0.267-0.2670.0000.0000.0000.000
103D106LYS10.9180.96129.38510.59410.5940.0000.0000.0000.000
104D107THR00.0520.03230.917-0.220-0.2200.0000.0000.0000.000
105D108ILE0-0.080-0.04128.073-0.001-0.0010.0000.0000.0000.000
106D109SER00.0520.02231.5500.0350.0350.0000.0000.0000.000
107D110THR0-0.006-0.01328.4570.1240.1240.0000.0000.0000.000
108D111ASP-1-0.755-0.86731.027-9.359-9.3590.0000.0000.0000.000
109D112LYS10.8400.93125.41911.92611.9260.0000.0000.0000.000
110D113ILE0-0.027-0.00425.103-0.466-0.4660.0000.0000.0000.000
111D114SER0-0.006-0.00127.6450.3940.3940.0000.0000.0000.000
112D115THR00.005-0.00829.214-0.217-0.2170.0000.0000.0000.000
113D116ASN00.0300.02131.218-0.006-0.0060.0000.0000.0000.000
114D117LYS10.8890.95927.80611.19811.1980.0000.0000.0000.000
115D118LYS10.9110.96533.7547.7257.7250.0000.0000.0000.000
116D119LEU00.0100.01932.365-0.037-0.0370.0000.0000.0000.000
117D120VAL0-0.022-0.01127.124-0.085-0.0850.0000.0000.0000.000
118D121THR00.0670.03123.970-0.136-0.1360.0000.0000.0000.000
119D122ALA00.0140.00322.711-0.111-0.1110.0000.0000.0000.000
120D123GLN00.0210.00617.920-0.964-0.9640.0000.0000.0000.000
121D124GLU-1-0.778-0.86420.750-11.700-11.7000.0000.0000.0000.000
122D125ILE0-0.005-0.00623.265-0.071-0.0710.0000.0000.0000.000
123D126ASP-1-0.741-0.83418.057-17.004-17.0040.0000.0000.0000.000
124D127VAL0-0.0050.00417.176-0.665-0.6650.0000.0000.0000.000
125D128LYS10.8050.90219.22911.43711.4370.0000.0000.0000.000
126D129LEU0-0.0010.00321.3550.0450.0450.0000.0000.0000.000
127D130ARG10.8340.88514.05319.36919.3690.0000.0000.0000.000
128D131ARG10.8720.93617.22715.90515.9050.0000.0000.0000.000
129D132TYR00.0530.02419.4590.2530.2530.0000.0000.0000.000
130D133LEU00.008-0.01219.3640.2190.2190.0000.0000.0000.000
131D134GLN00.0140.00414.245-0.325-0.3250.0000.0000.0000.000
132D135GLU-1-0.882-0.94318.164-13.350-13.3500.0000.0000.0000.000
133D136GLU-1-0.832-0.89821.292-11.537-11.5370.0000.0000.0000.000
134D137TYR00.006-0.01020.9130.4510.4510.0000.0000.0000.000
135D138ASN0-0.014-0.00416.766-0.946-0.9460.0000.0000.0000.000
136D139ILE00.0160.02215.275-1.078-1.0780.0000.0000.0000.000
137D140TYR0-0.005-0.02811.031-0.821-0.8210.0000.0000.0000.000
138D141GLY00.0420.04111.361-2.339-2.3390.0000.0000.0000.000
139D142HIS0-0.004-0.01311.531-1.711-1.7110.0000.0000.0000.000
140D143ASN0-0.072-0.02614.630-0.419-0.4190.0000.0000.0000.000
141D144SER00.0250.00417.211-0.117-0.1170.0000.0000.0000.000
142D145THR0-0.026-0.03119.5870.4650.4650.0000.0000.0000.000
143D146GLY00.0110.02520.9810.6170.6170.0000.0000.0000.000
144D147LYS10.8380.91822.27812.26112.2610.0000.0000.0000.000
145D148GLY00.0910.03421.703-0.695-0.6950.0000.0000.0000.000
146D149LYS10.8760.92521.74912.29212.2920.0000.0000.0000.000
147D150GLU-1-0.899-0.93923.066-11.998-11.9980.0000.0000.0000.000
148D151TYR0-0.052-0.02820.633-0.018-0.0180.0000.0000.0000.000
149D152GLY00.0050.02220.219-0.397-0.3970.0000.0000.0000.000
150D153TYR0-0.035-0.04015.797-0.377-0.3770.0000.0000.0000.000
151D154LYS10.9971.00614.91514.05614.0560.0000.0000.0000.000
152D155SER00.0270.05012.601-1.012-1.0120.0000.0000.0000.000
153D156LYS10.9740.9766.67436.30136.3010.0000.0000.0000.000
154D157PHE0-0.014-0.0187.938-4.443-4.4430.0000.0000.0000.000
155D158TYR0-0.0080.0069.8250.7310.7310.0000.0000.0000.000
156D159SER0-0.006-0.01212.5581.0171.0170.0000.0000.0000.000
157D160GLY00.0650.02415.216-0.197-0.1970.0000.0000.0000.000
158D161PHE0-0.054-0.03115.9380.8480.8480.0000.0000.0000.000
159D162ASN0-0.083-0.06012.984-0.904-0.9040.0000.0000.0000.000
160D163LYS11.0071.02813.98514.77914.7790.0000.0000.0000.000
161D164GLY00.0240.00016.7080.8320.8320.0000.0000.0000.000
162D165LYS10.8370.91818.22112.14212.1420.0000.0000.0000.000
163D166VAL00.0230.01419.8960.5570.5570.0000.0000.0000.000
164D167LEU0-0.033-0.01622.498-0.213-0.2130.0000.0000.0000.000
165D168PHE00.026-0.00622.2050.2470.2470.0000.0000.0000.000
166D169HIS0-0.041-0.03327.0590.3880.3880.0000.0000.0000.000
167D170LEU0-0.015-0.01929.2350.1390.1390.0000.0000.0000.000
168D171ASN0-0.025-0.01932.700-0.077-0.0770.0000.0000.0000.000
169D172ASP-1-0.904-0.95736.425-8.138-8.1380.0000.0000.0000.000
170D173GLU-1-0.885-0.92432.918-8.953-8.9530.0000.0000.0000.000
171D174LYS10.8760.92730.9529.0629.0620.0000.0000.0000.000
172D175SER00.0370.02129.432-0.267-0.2670.0000.0000.0000.000
173D176PHE00.0000.00823.3700.0180.0180.0000.0000.0000.000
174D177SER0-0.036-0.02522.850-0.001-0.0010.0000.0000.0000.000
175D178TYR00.0420.02517.630-0.195-0.1950.0000.0000.0000.000
176D179ASP-1-0.813-0.91014.840-20.289-20.2890.0000.0000.0000.000
177D180LEU0-0.023-0.00415.553-0.604-0.6040.0000.0000.0000.000
178D181PHE0-0.015-0.01211.998-1.045-1.0450.0000.0000.0000.000
179D182TYR00.0350.03610.903-3.210-3.2100.0000.0000.0000.000
180D183THR0-0.048-0.0395.830-2.398-2.3980.0000.0000.0000.000
181D184GLY00.0190.0216.087-3.577-3.5770.0000.0000.0000.000
182D185ASP-1-0.838-0.9005.329-35.515-35.5150.0000.0000.0000.000
186D189VAL00.0430.0317.6331.5561.5560.0000.0000.0000.000
187D190SER0-0.018-0.0057.1212.5282.5280.0000.0000.0000.000
188D191PHE0-0.033-0.0275.8331.8931.8930.0000.0000.0000.000
189D192LEU0-0.008-0.0129.8031.5361.5360.0000.0000.0000.000
190D193LYS10.8950.95412.48319.33219.3320.0000.0000.0000.000
191D194ILE0-0.044-0.02114.3131.1251.1250.0000.0000.0000.000
192D195TYR0-0.015-0.02015.6230.4420.4420.0000.0000.0000.000
193D196GLU-1-0.832-0.90417.457-14.975-14.9750.0000.0000.0000.000
194D197ASP-1-0.828-0.91419.438-12.852-12.8520.0000.0000.0000.000
195D198ASN0-0.041-0.03022.1560.3480.3480.0000.0000.0000.000
196D199LYS10.9490.99623.56311.32511.3250.0000.0000.0000.000
197D200ILE0-0.010-0.00325.433-0.227-0.2270.0000.0000.0000.000
198D201ILE0-0.043-0.02027.6510.0760.0760.0000.0000.0000.000
199D202GLU-1-0.773-0.87530.541-8.279-8.2790.0000.0000.0000.000
200D203SER0-0.059-0.05731.921-0.011-0.0110.0000.0000.0000.000
201D204GLU-1-0.905-0.98232.907-8.180-8.1800.0000.0000.0000.000
202D205LYS10.7980.89835.1488.1078.1070.0000.0000.0000.000
203D206PHE00.0430.02328.034-0.179-0.1790.0000.0000.0000.000
204D207HIS10.8270.93131.8179.8619.8610.0000.0000.0000.000
205D208LEU00.0170.00725.033-0.211-0.2110.0000.0000.0000.000
206D209ASP-1-0.794-0.87327.696-9.876-9.8760.0000.0000.0000.000
207D210VAL0-0.005-0.00722.730-0.451-0.4510.0000.0000.0000.000
208D211GLU-1-0.838-0.90523.212-12.157-12.1570.0000.0000.0000.000
209D212ILE0-0.023-0.00719.533-0.867-0.8670.0000.0000.0000.000
210D213SER0-0.020-0.02919.3610.8580.8580.0000.0000.0000.000
211D214TYR00.009-0.01115.626-1.098-1.0980.0000.0000.0000.000
212D215VAL0-0.087-0.03916.9050.8470.8470.0000.0000.0000.000
213D216ASP-2-1.794-1.88017.265-31.860-31.8600.0000.0000.0000.000