FMO DATABASE

FMODB ID: RLYY8

Calculation Name: 2AWC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: mu-oxo-diiron

Ligand 3-letter code: FEO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AWC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9REU3

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	130
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1251217.824882
FMO2-HF: Nuclear repulsion	1197131.552335
FMO2-HF: Total energy	-54086.272548
FMO2-MP2: Total energy	-54246.093499

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:7:VAL)

Summations of interaction energy for fragment #1(A:7:VAL)

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.
-27.966	-24.079	4.961	-2.863	-5.984	-0.028

Interaction energy analysis for fragmet #1(A:7:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.926

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	9	TRP	0	-0.009	-0.029	2.594	-12.044	-8.761	0.794	-1.670	-2.407	-0.016
7	A	13	LEU	0	-0.079	-0.051	4.128	-0.551	-0.426	-0.001	-0.009	-0.115	0.000
21	A	27	VAL	0	-0.030	-0.020	2.194	-6.985	-7.335	4.164	-1.037	-2.777	-0.012
22	A	28	ASP	-1	-0.917	-0.955	5.094	-44.776	-44.704	-0.001	-0.002	-0.069	0.000
25	A	31	ASN	0	-0.053	-0.035	3.352	0.146	0.529	0.002	-0.081	-0.304	0.000
106	A	112	VAL	0	-0.025	-0.012	4.150	-2.178	-2.025	-0.001	-0.017	-0.135	0.000
110	A	116	VAL	0	0.007	-0.004	3.640	-0.622	-0.401	0.004	-0.047	-0.177	0.000
4	A	10	SER	0	-0.001	0.017	5.345	3.758	3.758	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.821	-0.914	7.405	-25.659	-25.659	0.000	0.000	0.000	0.000
6	A	12	ASP	-1	-0.909	-0.968	9.315	-20.879	-20.879	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.018	-0.001	7.540	-0.123	-0.123	0.000	0.000	0.000	0.000
9	A	15	ASN	0	0.014	0.017	9.905	2.848	2.848	0.000	0.000	0.000	0.000
10	A	16	LEU	0	0.030	0.008	13.003	0.168	0.168	0.000	0.000	0.000	0.000
11	A	17	PRO	0	0.020	0.009	14.185	-1.419	-1.419	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.029	-0.033	13.864	-1.746	-1.746	0.000	0.000	0.000	0.000
13	A	19	ILE	0	0.009	0.009	12.070	-0.830	-0.830	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.811	-0.904	9.831	-30.715	-30.715	0.000	0.000	0.000	0.000
15	A	21	THR	0	-0.060	-0.043	9.185	-3.755	-3.755	0.000	0.000	0.000	0.000
16	A	22	GLN	0	0.006	0.013	10.380	-1.579	-1.579	0.000	0.000	0.000	0.000
17	A	23	HIS	1	0.835	0.919	7.407	25.328	25.328	0.000	0.000	0.000	0.000
18	A	24	LYS	1	0.944	0.973	5.430	31.457	31.457	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.988	1.002	6.311	19.056	19.056	0.000	0.000	0.000	0.000
20	A	26	LEU	0	-0.012	0.004	8.254	0.740	0.740	0.000	0.000	0.000	0.000
23	A	29	TYR	0	0.046	0.019	7.222	2.064	2.064	0.000	0.000	0.000	0.000
24	A	30	ILE	0	0.018	0.013	4.922	2.013	2.013	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.854	-0.914	6.943	-24.012	-24.012	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.005	0.014	10.092	2.228	2.228	0.000	0.000	0.000	0.000
28	A	34	TYR	0	0.022	0.003	8.596	1.931	1.931	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.814	0.885	7.923	33.167	33.167	0.000	0.000	0.000	0.000
30	A	36	ALA	0	-0.002	0.015	12.814	1.429	1.429	0.000	0.000	0.000	0.000
31	A	37	ALA	0	0.063	0.027	13.612	1.155	1.155	0.000	0.000	0.000	0.000
32	A	38	ARG	1	0.876	0.938	13.097	21.422	21.422	0.000	0.000	0.000	0.000
33	A	39	ARG	1	0.900	0.938	15.582	19.246	19.246	0.000	0.000	0.000	0.000
34	A	40	ARG	1	0.916	0.969	18.158	16.421	16.421	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.835	-0.898	18.935	-13.887	-13.887	0.000	0.000	0.000	0.000
36	A	42	MET	0	0.022	0.003	18.873	-1.044	-1.044	0.000	0.000	0.000	0.000
37	A	43	ASP	-1	-0.814	-0.879	20.642	-12.479	-12.479	0.000	0.000	0.000	0.000
38	A	44	LYS	1	0.799	0.881	16.870	16.042	16.042	0.000	0.000	0.000	0.000
39	A	45	ALA	0	-0.013	-0.020	15.937	-0.903	-0.903	0.000	0.000	0.000	0.000
40	A	46	ARG	1	0.828	0.891	16.604	12.234	12.234	0.000	0.000	0.000	0.000
41	A	47	GLU	-1	-0.825	-0.886	18.918	-16.090	-16.090	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.017	-0.020	12.464	-0.359	-0.359	0.000	0.000	0.000	0.000
43	A	49	PHE	0	0.007	-0.001	14.179	-1.079	-1.079	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.846	-0.920	15.594	-14.631	-14.631	0.000	0.000	0.000	0.000
45	A	51	ALA	0	0.009	0.005	15.734	-0.043	-0.043	0.000	0.000	0.000	0.000
46	A	52	LEU	0	-0.043	-0.017	9.889	-0.520	-0.520	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.813	0.890	13.802	14.066	14.066	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.016	-0.013	16.317	0.456	0.456	0.000	0.000	0.000	0.000
49	A	55	TYR	0	0.038	0.012	11.926	-0.513	-0.513	0.000	0.000	0.000	0.000
50	A	56	ALA	0	-0.011	-0.006	13.343	-0.385	-0.385	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.013	-0.003	14.816	0.428	0.428	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.924	-0.958	17.907	-15.485	-15.485	0.000	0.000	0.000	0.000
53	A	59	HIS	0	-0.050	-0.030	12.725	-0.749	-0.749	0.000	0.000	0.000	0.000
54	A	60	PHE	0	-0.017	-0.031	13.501	0.286	0.286	0.000	0.000	0.000	0.000
55	A	61	GLY	0	0.055	0.030	17.708	0.636	0.636	0.000	0.000	0.000	0.000
56	A	62	TYR	0	-0.023	-0.017	17.393	0.843	0.843	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.765	-0.875	14.499	-19.162	-19.162	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.798	-0.909	19.007	-13.203	-13.203	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.799	0.898	22.325	11.998	11.998	0.000	0.000	0.000	0.000
60	A	66	LEU	0	0.036	0.020	19.117	0.498	0.498	0.000	0.000	0.000	0.000
61	A	67	PHE	0	-0.046	-0.044	18.575	0.443	0.443	0.000	0.000	0.000	0.000
62	A	68	ALA	0	-0.009	0.006	24.261	0.465	0.465	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.835	-0.899	26.415	-11.069	-11.069	0.000	0.000	0.000	0.000
64	A	70	TYR	0	-0.008	-0.002	25.058	0.202	0.202	0.000	0.000	0.000	0.000
65	A	71	ALA	0	-0.009	0.004	27.696	0.063	0.063	0.000	0.000	0.000	0.000
66	A	72	TYR	0	-0.026	-0.009	21.024	-0.099	-0.099	0.000	0.000	0.000	0.000
67	A	73	PRO	0	0.012	-0.001	26.024	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.934	-0.958	22.621	-11.468	-11.468	0.000	0.000	0.000	0.000
69	A	75	ALA	0	0.000	0.007	23.225	-0.480	-0.480	0.000	0.000	0.000	0.000
70	A	76	THR	0	0.010	-0.002	23.712	-0.374	-0.374	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.834	0.881	19.314	13.475	13.475	0.000	0.000	0.000	0.000
72	A	78	HIS	1	0.838	0.912	15.931	16.742	16.742	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.958	1.000	19.499	11.362	11.362	0.000	0.000	0.000	0.000
74	A	80	GLU	-1	-0.805	-0.886	21.748	-12.028	-12.028	0.000	0.000	0.000	0.000
75	A	81	ILE	0	-0.050	-0.029	16.664	-0.174	-0.174	0.000	0.000	0.000	0.000
76	A	82	HIS	1	0.786	0.891	15.969	16.266	16.266	0.000	0.000	0.000	0.000
77	A	83	ARG	1	0.847	0.927	18.463	11.389	11.389	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.851	0.893	20.247	12.068	12.068	0.000	0.000	0.000	0.000
79	A	85	PHE	0	0.037	0.045	11.457	0.070	0.070	0.000	0.000	0.000	0.000
80	A	86	VAL	0	0.058	0.024	17.179	-0.164	-0.164	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.830	-0.907	18.790	-11.625	-11.625	0.000	0.000	0.000	0.000
82	A	88	THR	0	-0.057	-0.039	17.144	0.586	0.586	0.000	0.000	0.000	0.000
83	A	89	VAL	0	0.018	0.007	14.611	0.051	0.051	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.018	0.005	17.374	0.216	0.216	0.000	0.000	0.000	0.000
85	A	91	LYS	1	0.834	0.918	20.637	12.922	12.922	0.000	0.000	0.000	0.000
86	A	92	TRP	0	-0.001	-0.011	13.182	0.032	0.032	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.843	-0.904	19.012	-13.595	-13.595	0.000	0.000	0.000	0.000
88	A	94	LYS	1	0.926	0.960	20.218	11.928	11.928	0.000	0.000	0.000	0.000
89	A	95	GLN	0	-0.003	0.005	20.702	0.592	0.592	0.000	0.000	0.000	0.000
90	A	96	LEU	0	-0.002	0.005	16.433	0.056	0.056	0.000	0.000	0.000	0.000
91	A	97	ALA	0	-0.023	0.003	20.896	0.054	0.054	0.000	0.000	0.000	0.000
92	A	98	ALA	0	-0.013	-0.012	24.516	0.248	0.248	0.000	0.000	0.000	0.000
93	A	99	GLY	0	0.001	0.019	22.184	0.198	0.198	0.000	0.000	0.000	0.000
94	A	100	ASP	-1	-0.790	-0.901	21.467	-13.552	-13.552	0.000	0.000	0.000	0.000
95	A	101	PRO	0	0.019	-0.038	17.639	-0.643	-0.643	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.957	-0.954	16.717	-14.976	-14.976	0.000	0.000	0.000	0.000
97	A	103	VAL	0	0.035	0.033	17.087	-0.803	-0.803	0.000	0.000	0.000	0.000
98	A	104	VAL	0	-0.012	0.010	13.740	-0.802	-0.802	0.000	0.000	0.000	0.000
99	A	105	MET	0	-0.041	-0.028	10.210	-1.876	-1.876	0.000	0.000	0.000	0.000
100	A	106	THR	0	-0.022	-0.015	12.350	-1.351	-1.351	0.000	0.000	0.000	0.000
101	A	107	THR	0	-0.022	-0.027	13.305	-0.422	-0.422	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.048	-0.027	7.255	-0.885	-0.885	0.000	0.000	0.000	0.000
103	A	109	ARG	1	0.927	0.967	8.458	20.398	20.398	0.000	0.000	0.000	0.000
104	A	110	GLY	0	0.063	0.046	9.431	-0.897	-0.897	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.041	-0.030	8.916	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.895	-0.946	6.348	-26.298	-26.298	0.000	0.000	0.000	0.000
108	A	114	TRP	0	-0.039	-0.019	8.925	0.526	0.526	0.000	0.000	0.000	0.000
109	A	115	LEU	0	0.003	0.008	5.569	0.647	0.647	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.027	-0.010	6.407	2.526	2.526	0.000	0.000	0.000	0.000
112	A	118	HIS	0	0.019	0.002	10.129	1.636	1.636	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.001	0.007	6.482	1.012	1.012	0.000	0.000	0.000	0.000
114	A	120	MET	0	0.004	0.005	8.067	0.614	0.614	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.917	0.972	10.733	17.318	17.318	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.784	-0.872	13.567	-13.704	-13.704	0.000	0.000	0.000	0.000
117	A	123	ASP	-1	-0.745	-0.890	12.153	-20.770	-20.770	0.000	0.000	0.000	0.000
118	A	124	LYS	1	0.793	0.909	12.369	21.798	21.798	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.831	0.910	14.746	15.695	15.695	0.000	0.000	0.000	0.000
120	A	126	TYR	0	-0.029	-0.037	14.680	0.829	0.829	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.770	-0.848	15.326	-18.510	-18.510	0.000	0.000	0.000	0.000
122	A	128	ALA	0	0.000	-0.004	17.922	0.440	0.440	0.000	0.000	0.000	0.000
123	A	129	TYR	0	0.006	-0.010	20.867	0.402	0.402	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.046	0.023	19.832	0.524	0.524	0.000	0.000	0.000	0.000
125	A	131	ARG	1	0.863	0.922	15.628	17.694	17.694	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.899	-0.923	22.254	-11.123	-11.123	0.000	0.000	0.000	0.000
127	A	133	ARG	1	0.766	0.855	25.146	11.642	11.642	0.000	0.000	0.000	0.000
128	A	134	GLY	0	-0.010	0.001	25.650	0.218	0.218	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.039	-0.012	20.418	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	136	SER	-1	-0.812	-0.873	18.103	-17.036	-17.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:VAL)