FMO DATABASE

FMODB ID: 3MMQL

Calculation Name: 2O3G-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

Ligand 3-letter code: EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2O3G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JYP7

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	76
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-488258.234438
FMO2-HF: Nuclear repulsion	458186.551391
FMO2-HF: Total energy	-30071.683047
FMO2-MP2: Total energy	-30160.682977

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:180:GLU)

Summations of interaction energy for fragment #1(A:180:GLU)

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.
-49.455	-46.283	13.261	-7.865	-8.566	0.074

Interaction energy analysis for fragmet #1(A:180:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.067 / q_NPA : 0.031

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	182	LEU	0	0.038	0.018	3.644	8.944	10.966	0.019	-0.600	-1.441	0.005
4	A	183	THR	0	-0.007	0.013	2.582	-2.482	0.296	0.804	-1.304	-2.278	-0.007
5	A	184	VAL	0	0.011	0.013	4.896	-4.390	-4.401	-0.001	-0.007	0.020	0.000
60	A	239	VAL	0	-0.035	-0.027	4.224	0.573	0.842	0.000	-0.034	-0.235	0.000
69	A	248	ARG	1	0.878	0.928	4.442	7.024	7.121	-0.001	-0.006	-0.089	0.000
71	A	250	LYS	1	0.786	0.885	1.790	-70.181	-72.164	12.440	-5.914	-4.543	0.076
6	A	185	GLU	-1	-0.906	-0.960	7.776	-2.469	-2.469	0.000	0.000	0.000	0.000
7	A	186	GLY	0	0.008	-0.008	9.849	0.537	0.537	0.000	0.000	0.000	0.000
8	A	187	ALA	0	-0.019	-0.017	12.509	0.207	0.207	0.000	0.000	0.000	0.000
9	A	188	LEU	0	-0.007	0.012	12.060	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	189	GLU	-1	-0.881	-0.951	14.774	-0.244	-0.244	0.000	0.000	0.000	0.000
11	A	190	TYR	0	-0.027	-0.047	17.618	0.021	0.021	0.000	0.000	0.000	0.000
12	A	191	VAL	0	0.014	0.003	19.066	0.036	0.036	0.000	0.000	0.000	0.000
13	A	192	GLU	-1	-0.911	-0.951	17.666	-1.062	-1.062	0.000	0.000	0.000	0.000
14	A	193	LEU	0	-0.038	-0.011	12.866	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	194	ALA	0	0.016	0.004	16.515	0.126	0.126	0.000	0.000	0.000	0.000
16	A	195	PRO	0	-0.013	-0.017	19.404	0.107	0.107	0.000	0.000	0.000	0.000
17	A	196	GLN	0	-0.096	-0.047	14.922	-0.258	-0.258	0.000	0.000	0.000	0.000
18	A	197	LEU	0	-0.031	-0.021	12.936	0.096	0.096	0.000	0.000	0.000	0.000
19	A	198	ASN	0	-0.078	-0.031	17.431	0.138	0.138	0.000	0.000	0.000	0.000
20	A	199	LEU	0	-0.023	0.010	16.565	0.137	0.137	0.000	0.000	0.000	0.000
21	A	200	PRO	0	-0.004	0.003	20.928	-0.149	-0.149	0.000	0.000	0.000	0.000
22	A	201	GLN	0	-0.054	-0.036	24.038	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	202	GLN	0	-0.009	0.006	23.799	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	203	GLU	-1	-0.881	-0.939	26.666	0.428	0.428	0.000	0.000	0.000	0.000
25	A	204	GLU	-1	-0.995	-1.017	29.363	0.087	0.087	0.000	0.000	0.000	0.000
26	A	205	ASP	-1	-1.009	-1.004	31.603	0.313	0.313	0.000	0.000	0.000	0.000
27	A	206	ALA	0	-0.033	-0.006	26.140	0.026	0.026	0.000	0.000	0.000	0.000
28	A	207	ASP	-1	-0.866	-0.919	25.833	0.457	0.457	0.000	0.000	0.000	0.000
29	A	208	PHE	0	-0.068	-0.034	20.574	0.028	0.028	0.000	0.000	0.000	0.000
30	A	209	HIS	0	0.065	0.029	21.975	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	210	THR	0	-0.018	0.001	16.777	-0.046	-0.046	0.000	0.000	0.000	0.000
32	A	211	VAL	0	0.002	0.001	12.135	0.240	0.240	0.000	0.000	0.000	0.000
33	A	212	ALA	0	-0.005	-0.009	14.790	0.378	0.378	0.000	0.000	0.000	0.000
34	A	213	GLY	0	-0.006	0.002	15.605	0.188	0.188	0.000	0.000	0.000	0.000
35	A	214	LEU	0	0.026	0.021	16.354	0.073	0.073	0.000	0.000	0.000	0.000
36	A	215	ILE	0	-0.028	-0.026	12.080	0.150	0.150	0.000	0.000	0.000	0.000
37	A	216	MET	0	-0.072	-0.050	16.641	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	217	GLU	-1	-0.871	-0.927	19.706	0.809	0.809	0.000	0.000	0.000	0.000
39	A	218	GLU	-1	-0.944	-0.972	19.250	1.539	1.539	0.000	0.000	0.000	0.000
40	A	219	LEU	0	-0.066	-0.028	16.254	0.018	0.018	0.000	0.000	0.000	0.000
41	A	220	GLN	0	-0.093	-0.039	20.832	-0.132	-0.132	0.000	0.000	0.000	0.000
42	A	221	THR	0	-0.044	-0.023	20.464	-0.161	-0.161	0.000	0.000	0.000	0.000
43	A	222	ILE	0	-0.069	-0.035	19.166	0.018	0.018	0.000	0.000	0.000	0.000
44	A	223	PRO	0	0.017	0.033	15.126	0.028	0.028	0.000	0.000	0.000	0.000
45	A	224	ASP	-1	-0.900	-0.958	15.339	1.473	1.473	0.000	0.000	0.000	0.000
46	A	225	VAL	0	-0.063	-0.048	9.239	0.324	0.324	0.000	0.000	0.000	0.000
47	A	226	GLY	0	-0.036	-0.015	10.075	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	227	ASP	-1	-0.842	-0.897	11.008	2.715	2.715	0.000	0.000	0.000	0.000
49	A	228	PHE	0	-0.075	-0.063	11.730	0.615	0.615	0.000	0.000	0.000	0.000
50	A	229	ALA	0	0.047	0.051	13.392	-0.444	-0.444	0.000	0.000	0.000	0.000
51	A	230	ASP	-1	-0.762	-0.858	14.750	4.103	4.103	0.000	0.000	0.000	0.000
52	A	231	PHE	0	0.096	0.035	17.032	-0.292	-0.292	0.000	0.000	0.000	0.000
53	A	232	HIS	0	-0.005	-0.009	18.196	0.026	0.026	0.000	0.000	0.000	0.000
54	A	233	GLY	0	-0.003	0.003	18.985	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	234	TRP	0	-0.019	-0.011	13.195	0.358	0.358	0.000	0.000	0.000	0.000
56	A	235	ARG	1	0.829	0.878	10.981	-5.082	-5.082	0.000	0.000	0.000	0.000
57	A	236	PHE	0	-0.011	-0.011	10.931	0.736	0.736	0.000	0.000	0.000	0.000
58	A	237	GLU	-1	-0.893	-0.951	7.280	11.659	11.659	0.000	0.000	0.000	0.000
59	A	238	VAL	0	0.011	0.013	8.251	0.897	0.897	0.000	0.000	0.000	0.000
61	A	240	GLU	-1	-0.948	-0.982	6.774	-4.076	-4.076	0.000	0.000	0.000	0.000
62	A	241	LYS	1	0.864	0.924	8.597	-1.492	-1.492	0.000	0.000	0.000	0.000
63	A	242	GLU	-1	-0.909	-0.926	12.358	-1.314	-1.314	0.000	0.000	0.000	0.000
64	A	243	GLY	0	-0.027	-0.028	14.274	0.031	0.031	0.000	0.000	0.000	0.000
65	A	244	GLN	0	-0.027	-0.031	16.809	0.336	0.336	0.000	0.000	0.000	0.000
66	A	245	ARG	1	0.795	0.881	14.492	1.359	1.359	0.000	0.000	0.000	0.000
67	A	246	ILE	0	0.051	0.022	12.121	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	247	GLU	-1	-0.796	-0.861	10.249	-2.042	-2.042	0.000	0.000	0.000	0.000
70	A	249	VAL	0	0.048	0.027	7.824	1.276	1.276	0.000	0.000	0.000	0.000
72	A	251	ILE	0	0.015	0.019	6.096	-1.533	-1.533	0.000	0.000	0.000	0.000
73	A	252	THR	0	-0.042	-0.033	7.549	1.265	1.265	0.000	0.000	0.000	0.000
74	A	253	LYS	1	0.892	0.943	10.115	-3.427	-3.427	0.000	0.000	0.000	0.000
75	A	254	LEU	0	-0.059	-0.011	13.800	0.326	0.326	0.000	0.000	0.000	0.000
76	A	255	PRO	-1	-0.968	-0.974	16.472	1.985	1.985	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:180:GLU)