FMO DATABASE

FMODB ID: 4615N

Calculation Name: 6IFH-A-Xray547

Preferred Name:

Target Type:

Ligand Name: magnesium ion

Ligand 3-letter code: MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6IFH

Chain ID: A

ChEMBL ID:

UniProt ID: A0A4V8

Base Structure: X-ray

Registration Date: 2025-10-04

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	119
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1044133.603573
FMO2-HF: Nuclear repulsion	995936.771298
FMO2-HF: Total energy	-48196.832275
FMO2-MP2: Total energy	-48334.566099

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.
-219.504	-211.119	9.314	-8.194	-9.505	-0.101

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 : 0.762 / q_NPA : 0.871

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	GLN	0	-0.073	-0.040	3.421	-13.595	-11.882	0.010	-0.844	-0.879	-0.002
25	A	25	GLY	0	0.021	0.017	3.348	-3.354	-3.002	0.016	-0.100	-0.269	0.000
26	A	26	TYR	0	-0.030	-0.048	2.262	-42.605	-37.695	3.844	-4.162	-4.592	-0.059
27	A	27	THR	0	-0.069	-0.038	1.988	-20.464	-19.395	5.436	-2.992	-3.513	-0.040
28	A	28	THR	0	-0.009	-0.014	3.705	4.849	4.963	0.007	-0.054	-0.066	0.000
118	A	118	ARG	1	0.707	0.839	3.688	39.402	39.629	0.001	-0.042	-0.186	0.000
4	A	4	LEU	0	0.028	0.019	5.711	4.327	4.327	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.023	-0.003	8.184	0.176	0.176	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.023	-0.009	10.306	0.986	0.986	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.001	-0.006	13.640	0.569	0.569	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.748	-0.904	17.399	-13.918	-13.918	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.853	-0.915	20.291	-12.831	-12.831	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.013	0.002	22.748	0.029	0.029	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.057	0.023	19.654	-0.950	-0.950	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.010	-0.010	19.710	-0.687	-0.687	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.015	0.021	18.755	-0.601	-0.601	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.837	0.909	16.246	14.797	14.797	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.035	-0.019	14.925	-1.510	-1.510	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.010	0.012	15.162	-1.102	-1.102	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.046	0.020	13.645	-1.012	-1.012	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.018	0.017	10.786	-3.979	-3.979	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.851	-0.905	10.372	-24.727	-24.727	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.022	-0.010	11.611	-1.207	-1.207	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.052	0.010	7.743	-1.748	-1.748	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.889	0.952	6.548	29.722	29.722	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.805	0.890	7.164	18.358	18.358	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.791	-0.856	7.290	-28.502	-28.502	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.009	-0.003	6.278	1.245	1.245	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	-0.014	10.281	0.727	0.727	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.006	0.012	13.853	0.489	0.489	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.023	-0.023	17.226	0.097	0.097	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.005	-0.018	20.745	0.729	0.729	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.095	0.021	20.933	-0.677	-0.677	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.031	-0.005	22.103	-0.120	-0.120	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.802	-0.897	18.336	-15.732	-15.732	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.010	0.005	17.067	-0.969	-0.969	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.012	-0.008	17.158	-0.766	-0.766	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.885	-0.933	18.800	-14.651	-14.651	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.042	-0.028	12.668	-0.751	-0.751	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.025	0.009	14.161	-1.225	-1.225	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.927	-0.958	15.407	-14.728	-14.728	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.882	0.936	15.676	17.208	17.208	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.028	-0.011	9.447	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.837	0.936	10.961	16.561	16.561	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.022	-0.007	9.254	-1.547	-1.547	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.775	-0.881	6.892	-40.016	-40.016	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.060	0.031	9.846	1.864	1.864	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.067	-0.033	11.280	-1.465	-1.465	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.017	0.017	12.177	0.855	0.855	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.013	-0.018	15.195	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.828	-0.905	18.692	-13.016	-13.016	0.000	0.000	0.000	0.000
53	A	53	MET	0	0.007	0.011	21.603	0.208	0.208	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.779	0.879	25.063	10.975	10.975	0.000	0.000	0.000	0.000
55	A	55	ILE	0	0.048	0.041	21.398	-0.087	-0.087	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.005	-0.010	25.883	0.379	0.379	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.027	-0.002	28.012	-0.248	-0.248	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.089	-0.046	24.908	0.212	0.212	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.819	-0.898	26.083	-11.535	-11.535	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.041	0.009	23.549	-0.296	-0.296	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.014	0.006	24.193	-0.388	-0.388	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.820	-0.904	26.724	-10.971	-10.971	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.042	-0.027	20.776	-0.220	-0.220	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.033	0.022	21.597	-0.457	-0.457	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.935	0.978	23.050	10.375	10.375	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.831	0.920	23.951	11.455	11.455	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.004	-0.001	17.721	-0.179	-0.179	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.836	0.921	19.197	15.539	15.539	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.057	-0.039	22.651	0.405	0.405	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.832	0.907	20.952	13.993	13.993	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.042	-0.029	17.125	-0.429	-0.429	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.035	0.031	19.617	-0.558	-0.558	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.892	-0.952	17.851	-15.564	-15.564	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.043	0.005	13.865	-0.872	-0.872	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.044	0.032	12.845	1.276	1.276	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.021	-0.023	14.945	-1.117	-1.117	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.013	0.004	13.913	0.970	0.970	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.013	0.007	17.640	-0.476	-0.476	0.000	0.000	0.000	0.000
79	A	79	MET	0	-0.037	-0.001	17.473	-0.488	-0.488	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.062	0.013	21.255	0.537	0.537	0.000	0.000	0.000	0.000
81	A	81	ALA	0	-0.016	0.003	24.980	-0.099	-0.099	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.035	0.004	27.957	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.013	0.012	29.755	0.208	0.208	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.853	-0.916	29.451	-9.787	-9.787	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.015	0.002	30.871	-0.220	-0.220	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.878	-0.941	32.050	-9.093	-9.093	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.006	-0.006	29.137	-0.093	-0.093	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.018	-0.012	26.959	-0.400	-0.400	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.772	0.873	28.073	9.381	9.381	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.871	-0.937	29.922	-10.225	-10.225	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.005	-0.019	24.833	-0.202	-0.202	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.027	-0.007	22.977	-0.560	-0.560	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.829	-0.886	26.566	-10.002	-10.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.084	-0.041	26.869	0.027	0.027	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.007	0.005	24.598	-0.349	-0.349	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.035	-0.025	21.269	-0.775	-0.775	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.032	-0.031	17.665	0.174	0.174	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.021	-0.017	18.344	0.122	0.122	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.018	-0.022	20.236	0.137	0.137	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.029	0.037	15.537	0.121	0.121	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.003	-0.012	21.340	0.325	0.325	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.793	0.907	22.176	13.434	13.434	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.052	-0.043	24.645	0.506	0.506	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.049	0.003	19.455	0.036	0.036	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.804	-0.883	20.628	-14.640	-14.640	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.010	-0.026	16.444	-0.773	-0.773	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.049	-0.032	16.289	-1.238	-1.238	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.813	-0.900	16.309	-15.912	-15.912	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.038	-0.022	14.837	-0.825	-0.825	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.761	0.869	12.001	21.121	21.121	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.862	-0.933	11.756	-21.005	-21.005	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.033	0.017	13.618	-0.465	-0.465	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.028	-0.019	9.191	-0.129	-0.129	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.078	-0.042	8.260	-4.703	-4.703	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.875	-0.945	10.128	-19.593	-19.593	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.039	0.002	12.684	0.883	0.883	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.046	-0.027	7.360	-0.867	-0.867	0.000	0.000	0.000	0.000
119	A	119	ASP	-2	-1.836	-1.887	8.715	-40.943	-40.943	0.000	0.000	0.000	0.000

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