FMO DATABASE

FMODB ID: JV2G9

Calculation Name: 2CU9-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2-(2-methoxyethoxy)ethanol

Ligand 3-letter code: PG0

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CU9

Chain ID: A

ChEMBL ID:

UniProt ID: O74515

Base Structure: X-ray

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	161
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1570142.047958
FMO2-HF: Nuclear repulsion	1506049.097889
FMO2-HF: Total energy	-64092.950069
FMO2-MP2: Total energy	-64280.258838

3D Structure Molmil

Snapshot

Ligand structure

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/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-209.176	-204.835	1.591	-2.022	-3.912	-0.017

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.832 / q_NPA : 0.907

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 ES EX CT+mix DI(MP2)

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].
3	A	3	ILE	0	0.051	0.043	2.780	-5.223	-1.819	0.438	-1.647	-2.195	-0.013
4	A	4	VAL	0	0.032	0.026	4.848	5.853	6.001	-0.001	-0.010	-0.138	0.000
5	A	5	ASN	0	-0.103	-0.050	4.527	-3.677	-3.659	-0.001	-0.003	-0.014	0.000
31	A	31	LEU	0	-0.044	-0.018	2.428	1.346	1.557	1.159	-0.259	-1.112	-0.004
32	A	32	GLU	-1	-0.936	-0.969	4.901	-43.800	-43.597	-0.001	-0.009	-0.193	0.000
158	A	158	GLN	0	-0.018	-0.020	5.130	-9.725	-9.764	-0.001	-0.004	0.044	0.000
159	A	159	TRP	0	0.020	0.013	4.320	-4.749	-4.573	-0.001	-0.044	-0.130	0.000
161	A	161	ASN	-1	-0.999	-0.998	4.032	-32.165	-31.945	-0.001	-0.046	-0.174	0.000
6	A	6	ILE	0	0.012	0.001	8.837	1.854	1.854	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.058	-0.025	9.726	-0.195	-0.195	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.035	-0.028	13.315	0.831	0.831	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.010	0.003	17.093	-0.405	-0.405	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.005	0.011	19.963	0.341	0.341	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.001	0.000	23.595	-0.083	-0.083	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.021	-0.013	26.568	0.338	0.338	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.059	-0.041	29.256	0.077	0.077	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.032	0.025	29.923	0.030	0.030	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.001	-0.001	32.472	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.043	-0.015	34.616	0.029	0.029	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.858	0.930	36.447	7.528	7.528	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.012	-0.007	36.505	-0.242	-0.242	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.004	-0.022	36.245	-0.263	-0.263	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.828	-0.895	35.582	-8.454	-8.454	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.046	0.031	32.424	-0.209	-0.209	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.028	-0.007	28.292	0.081	0.081	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.861	0.916	28.120	9.438	9.438	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.027	0.009	22.922	0.035	0.035	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.852	-0.923	22.087	-12.460	-12.460	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.026	-0.006	17.015	-0.250	-0.250	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.020	-0.012	15.117	0.392	0.392	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.001	-0.010	11.667	-0.468	-0.468	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.859	-0.916	6.670	-28.198	-28.198	0.000	0.000	0.000	0.000
30	A	30	CYS	0	0.004	-0.003	8.179	-2.299	-2.299	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.041	-0.035	7.676	0.791	0.791	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.004	0.002	8.341	-2.213	-2.213	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.778	0.878	11.924	26.862	26.862	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.057	-0.047	13.923	2.205	2.205	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.893	-0.950	15.027	-17.480	-17.480	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.058	-0.035	11.784	-1.365	-1.365	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.843	-0.927	15.841	-17.294	-17.294	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.028	0.003	14.956	-0.752	-0.752	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.978	0.986	19.438	16.280	16.280	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.028	0.003	21.729	-0.532	-0.532	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.022	-0.015	23.470	0.283	0.283	0.000	0.000	0.000	0.000
44	A	44	TYR	0	0.052	0.027	26.008	-0.113	-0.113	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.021	-0.025	26.259	-0.073	-0.073	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.043	0.021	29.457	0.157	0.157	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.010	-0.007	32.447	0.300	0.300	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.002	0.002	29.295	-0.233	-0.233	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.088	-0.061	29.542	0.190	0.190	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.006	0.014	30.985	0.277	0.277	0.000	0.000	0.000	0.000
51	A	51	GLN	0	-0.088	-0.060	31.817	-0.437	-0.437	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.012	-0.006	29.062	-0.107	-0.107	0.000	0.000	0.000	0.000
53	A	53	TYR	-1	-0.908	-0.933	31.612	-8.428	-8.428	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.825	-0.916	28.818	-10.937	-10.937	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.007	-0.015	29.978	0.117	0.117	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.026	-0.014	24.867	-0.382	-0.382	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.066	-0.014	27.672	0.339	0.339	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.744	-0.869	26.987	-11.199	-11.199	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.089	-0.060	23.567	-0.602	-0.602	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.007	0.008	22.451	0.466	0.466	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.009	0.011	19.834	-0.768	-0.768	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.046	-0.027	18.268	0.655	0.655	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.025	0.020	17.829	-1.314	-1.314	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.031	0.003	18.103	0.917	0.917	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.004	0.000	12.556	0.588	0.588	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.044	-0.009	14.427	-0.481	-0.481	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.001	0.013	9.683	-0.857	-0.857	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.004	0.007	10.075	1.540	1.540	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.028	-0.026	11.174	-0.692	-0.692	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.035	-0.013	12.751	1.747	1.747	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.847	0.911	15.401	12.380	12.380	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.014	-0.002	17.692	0.483	0.483	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.015	-0.003	21.277	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.001	0.012	21.855	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.884	-0.930	24.233	-9.781	-9.781	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.026	-0.005	26.536	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.845	-0.933	28.589	-9.530	-9.530	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.087	-0.036	31.437	-0.223	-0.223	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.015	-0.016	33.092	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	80	ASN	0	0.030	0.015	34.770	0.446	0.446	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.007	-0.010	37.350	-0.072	-0.072	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.925	-0.959	40.082	-7.614	-7.614	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.102	-0.045	34.677	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.027	-0.008	35.518	-0.251	-0.251	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.024	0.001	38.368	0.203	0.203	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.088	-0.054	41.599	0.334	0.334	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.002	-0.001	42.362	-0.120	-0.120	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.034	0.020	42.786	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.875	-0.942	39.045	-7.906	-7.906	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.053	-0.020	37.834	-0.244	-0.244	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.046	-0.018	38.242	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.036	0.024	38.643	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.050	-0.029	32.488	-0.190	-0.190	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.054	0.045	32.721	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.044	-0.037	26.190	-0.212	-0.212	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.014	0.025	26.020	0.122	0.122	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.038	-0.028	21.846	-0.501	-0.501	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.031	0.034	19.392	0.149	0.149	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.066	-0.042	17.654	-0.550	-0.550	0.000	0.000	0.000	0.000
100	A	100	CYS	0	-0.026	-0.001	14.314	0.530	0.530	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.038	0.013	13.707	-1.348	-1.348	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.024	-0.002	10.803	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.849	-0.891	12.724	-23.951	-23.951	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.952	-0.972	14.876	-17.126	-17.126	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.093	-0.040	11.867	0.355	0.355	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.781	-0.869	12.653	-19.527	-19.527	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.012	0.000	8.897	-1.582	-1.582	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.048	-0.028	10.590	-1.261	-1.261	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.837	0.884	13.005	18.367	18.367	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.018	-0.013	16.465	-0.476	-0.476	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.001	0.008	18.939	0.621	0.621	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.003	-0.007	21.359	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.020	0.010	25.384	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.010	-0.007	28.791	-0.104	-0.104	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.024	0.021	31.732	0.048	0.048	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.041	-0.024	34.324	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.908	-0.945	37.834	-7.742	-7.742	0.000	0.000	0.000	0.000
118	A	118	MET	0	-0.005	0.012	41.469	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.860	-0.930	44.697	-6.881	-6.881	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.030	-0.017	47.123	0.113	0.113	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.033	-0.015	46.790	0.132	0.132	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.003	-0.001	46.419	-0.309	-0.309	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.038	0.000	41.991	0.083	0.083	0.000	0.000	0.000	0.000
124	A	124	GLN	0	-0.022	-0.012	41.878	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.979	-0.985	45.806	-6.250	-6.250	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.043	0.000	48.228	0.109	0.109	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.825	-0.904	48.299	-6.381	-6.381	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.883	-0.961	44.624	-7.250	-7.250	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.107	-0.049	47.362	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.904	-0.965	50.480	-6.081	-6.081	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.016	0.006	44.198	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.935	0.967	43.369	7.286	7.286	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.876	0.932	47.971	6.345	6.345	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.009	0.028	48.271	0.129	0.129	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.917	0.953	49.654	6.224	6.224	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.056	0.015	44.321	0.038	0.038	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.837	-0.890	47.793	-6.640	-6.640	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.059	0.014	40.845	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.074	-0.051	43.220	-0.129	-0.129	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.891	0.941	44.879	6.424	6.424	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.011	0.007	39.961	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	TRP	0	-0.075	-0.051	38.751	-0.139	-0.139	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.875	0.939	32.541	9.617	9.617	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.002	-0.015	34.085	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.031	0.016	27.629	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.016	-0.006	28.914	0.040	0.040	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.001	-0.010	25.680	-0.404	-0.404	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.888	-0.947	24.251	-11.798	-11.798	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.852	0.926	24.720	11.587	11.587	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.016	0.030	19.958	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.918	0.946	19.909	13.096	13.096	0.000	0.000	0.000	0.000
152	A	152	VAL	0	0.003	0.002	14.148	-0.253	-0.253	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.078	-0.038	14.647	0.371	0.371	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.953	0.971	7.639	30.004	30.004	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.031	-0.011	10.189	1.461	1.461	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.044	-0.021	5.909	-4.551	-4.551	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.053	0.037	6.122	3.522	3.522	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.750	-0.853	7.087	-24.183	-24.183	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)