FMO DATABASE

FMODB ID: Y7Z62

Calculation Name: 7A9A-F-Xray547

Preferred Name:

Target Type:

Ligand Name: di(hydroxyethyl)ether | 1,2-ethanediol | fe (iii) ion

Ligand 3-letter code: PEG | EDO | FE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7A9A

Chain ID: F

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

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	60
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-325352.366251
FMO2-HF: Nuclear repulsion	300113.049066
FMO2-HF: Total energy	-25239.317185
FMO2-MP2: Total energy	-25308.273868

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.
-175.154	-171.383	0.081	-1.732	-2.119	-0.01

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 : 0.811 / q_NPA : 0.892

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

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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	ASP	-1	-0.881	-0.933	3.022	-60.802	-57.160	0.079	-1.696	-2.024	-0.010
4	A	4	TYR	0	-0.009	0.012	4.185	2.194	2.323	0.002	-0.036	-0.095	0.000
5	A	5	LYS	1	0.897	0.958	6.426	38.960	38.960	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.033	0.029	10.313	1.606	1.606	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.016	-0.001	12.867	-0.968	-0.968	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.793	0.871	16.483	17.671	17.671	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.033	0.009	19.688	0.274	0.274	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.003	-0.021	23.117	0.287	0.287	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.028	-0.020	24.917	0.206	0.206	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.053	-0.024	26.680	0.245	0.245	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.007	0.003	23.495	0.126	0.126	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.027	0.005	21.924	-0.574	-0.574	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.827	-0.890	17.652	-17.379	-17.379	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.008	0.007	15.327	0.729	0.729	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.814	-0.927	12.600	-23.371	-23.371	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.731	-0.860	10.435	-28.026	-28.026	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.075	-0.036	10.643	0.052	0.052	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.070	-0.042	12.292	1.017	1.017	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.011	0.007	15.951	0.806	0.806	0.000	0.000	0.000	0.000
22	A	22	TRP	0	-0.028	-0.036	17.718	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.003	-0.005	20.863	0.454	0.454	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.944	-0.962	23.310	-11.712	-11.712	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.876	-0.917	25.359	-11.032	-11.032	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.054	-0.036	24.984	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.031	0.001	19.077	-0.365	-0.365	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.026	0.011	18.619	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.027	0.025	15.555	-0.687	-0.687	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.042	-0.023	12.100	0.145	0.145	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.064	-0.040	12.670	-1.011	-1.011	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.799	0.876	6.496	33.208	33.208	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.044	0.011	13.948	1.287	1.287	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.949	-0.986	14.942	-19.950	-19.950	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.906	-0.954	15.645	-18.132	-18.132	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.069	-0.014	18.121	0.923	0.923	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.009	-0.007	20.787	0.160	0.160	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.845	-0.938	23.581	-13.614	-13.614	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.987	-0.987	25.572	-10.589	-10.589	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.094	-0.051	21.574	-0.051	-0.051	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.008	-0.020	26.297	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.066	-0.004	25.208	-0.080	-0.080	0.000	0.000	0.000	0.000
43	A	43	PRO	0	0.015	0.019	25.083	0.528	0.528	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.865	-0.954	26.787	-11.208	-11.208	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.134	-0.079	29.127	0.186	0.186	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.009	0.005	30.122	0.267	0.267	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.018	-0.005	27.077	0.083	0.083	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.057	0.027	27.339	-0.243	-0.243	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.854	0.936	20.394	14.954	14.954	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.042	-0.035	22.390	-0.575	-0.575	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.905	-0.936	23.764	-11.782	-11.782	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.004	-0.021	19.689	0.157	0.157	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.919	-0.947	18.307	-16.647	-16.647	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.053	-0.015	10.801	-1.635	-1.635	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.069	-0.037	13.523	0.826	0.826	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.948	-0.969	11.601	-28.544	-28.544	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.015	-0.009	6.573	0.286	0.286	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.021	-0.015	10.006	2.179	2.179	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.911	0.944	11.115	16.258	16.258	0.000	0.000	0.000	0.000
60	A	60	SER	-1	-0.924	-0.945	11.003	-22.015	-22.015	0.000	0.000	0.000	0.000

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