FMO DATABASE

FMODB ID: 6RLQZ

Calculation Name: 2MT3-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MT3

Chain ID: A

ChEMBL ID:

UniProt ID: P24255

Base Structure: SolutionNMR

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	84
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-462580.323534
FMO2-HF: Nuclear repulsion	430950.46953
FMO2-HF: Total energy	-31629.854004
FMO2-MP2: Total energy	-31723.368086

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:414:GLU)

Summations of interaction energy for fragment #1(A:414: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.
6.037	10.498	0.093	-2.285	-2.269	0.004

Interaction energy analysis for fragmet #1(A:414:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.007

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	416	SER	0	0.016	0.000	2.730	-5.759	-1.765	0.093	-2.113	-1.974	0.004
4	A	417	SER	0	-0.020	-0.011	3.892	4.702	5.169	0.000	-0.172	-0.295	0.000
5	A	418	THR	0	0.008	0.002	5.750	1.670	1.670	0.000	0.000	0.000	0.000
6	A	419	ALA	0	0.018	0.011	7.909	0.473	0.473	0.000	0.000	0.000	0.000
7	A	420	ILE	0	-0.017	-0.013	7.928	0.470	0.470	0.000	0.000	0.000	0.000
8	A	421	ARG	1	0.983	0.991	10.622	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	422	ALA	0	0.018	0.012	12.877	0.196	0.196	0.000	0.000	0.000	0.000
10	A	423	LEU	0	-0.012	-0.010	13.087	0.112	0.112	0.000	0.000	0.000	0.000
11	A	424	VAL	0	0.028	0.008	14.428	0.125	0.125	0.000	0.000	0.000	0.000
12	A	425	LYS	1	0.965	0.992	16.873	0.332	0.332	0.000	0.000	0.000	0.000
13	A	426	LYS	1	0.980	0.979	16.551	1.372	1.372	0.000	0.000	0.000	0.000
14	A	427	LEU	0	-0.028	-0.002	18.415	0.040	0.040	0.000	0.000	0.000	0.000
15	A	428	ILE	0	-0.025	-0.009	21.579	0.058	0.058	0.000	0.000	0.000	0.000
16	A	429	ALA	0	-0.061	-0.037	22.861	0.055	0.055	0.000	0.000	0.000	0.000
17	A	430	ALA	0	-0.010	0.007	24.331	0.031	0.031	0.000	0.000	0.000	0.000
18	A	431	GLU	-1	-0.846	-0.920	25.963	-0.499	-0.499	0.000	0.000	0.000	0.000
19	A	432	ASN	0	0.005	-0.006	28.446	0.055	0.055	0.000	0.000	0.000	0.000
20	A	433	PRO	0	-0.040	-0.022	27.898	0.009	0.009	0.000	0.000	0.000	0.000
21	A	434	ALA	0	-0.015	0.000	30.324	0.030	0.030	0.000	0.000	0.000	0.000
22	A	435	LYS	1	0.923	0.968	33.735	0.163	0.163	0.000	0.000	0.000	0.000
23	A	436	PRO	0	-0.034	-0.012	31.366	0.009	0.009	0.000	0.000	0.000	0.000
24	A	437	LEU	0	0.022	0.003	29.105	0.003	0.003	0.000	0.000	0.000	0.000
25	A	438	SER	0	-0.024	-0.006	28.023	0.012	0.012	0.000	0.000	0.000	0.000
26	A	439	ASP	-1	-0.826	-0.931	24.537	-0.553	-0.553	0.000	0.000	0.000	0.000
27	A	440	SER	0	0.002	0.013	26.094	0.048	0.048	0.000	0.000	0.000	0.000
28	A	441	LYS	1	0.921	0.952	27.956	0.330	0.330	0.000	0.000	0.000	0.000
29	A	442	LEU	0	0.105	0.064	22.271	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	443	THR	0	-0.089	-0.057	23.221	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	444	SER	0	0.002	0.003	25.153	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	445	LEU	0	0.020	0.011	26.125	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	446	LEU	0	-0.039	-0.010	20.486	-0.067	-0.067	0.000	0.000	0.000	0.000
34	A	447	SER	0	-0.019	-0.024	24.733	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	448	GLU	-1	-0.944	-0.964	27.352	-0.645	-0.645	0.000	0.000	0.000	0.000
36	A	449	GLN	0	-0.017	-0.009	24.648	-0.056	-0.056	0.000	0.000	0.000	0.000
37	A	450	GLY	0	0.037	0.036	27.189	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	451	ILE	0	-0.054	-0.018	20.654	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	452	MET	0	0.036	0.005	22.157	0.059	0.059	0.000	0.000	0.000	0.000
40	A	453	VAL	0	0.013	0.007	16.990	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	454	ALA	0	0.009	0.001	18.684	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	455	ARG	1	1.036	1.021	19.721	0.795	0.795	0.000	0.000	0.000	0.000
43	A	456	ARG	1	1.020	1.009	14.897	1.644	1.644	0.000	0.000	0.000	0.000
44	A	457	THR	0	-0.061	-0.034	14.173	-0.080	-0.080	0.000	0.000	0.000	0.000
45	A	458	VAL	0	0.020	-0.001	16.343	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	459	ALA	0	-0.017	0.005	18.635	0.105	0.105	0.000	0.000	0.000	0.000
47	A	460	LYS	1	1.030	1.003	13.606	1.536	1.536	0.000	0.000	0.000	0.000
48	A	461	TYR	0	0.000	-0.009	9.479	0.017	0.017	0.000	0.000	0.000	0.000
49	A	462	ARG	1	0.923	0.973	15.809	0.609	0.609	0.000	0.000	0.000	0.000
50	A	463	GLU	-1	-0.919	-0.956	18.124	-0.388	-0.388	0.000	0.000	0.000	0.000
51	A	464	SER	0	-0.053	-0.029	13.631	0.067	0.067	0.000	0.000	0.000	0.000
52	A	465	LEU	0	-0.101	-0.053	15.642	0.169	0.169	0.000	0.000	0.000	0.000
53	A	466	SER	0	-0.017	0.002	17.402	0.117	0.117	0.000	0.000	0.000	0.000
54	A	467	ILE	0	-0.019	-0.005	20.667	0.073	0.073	0.000	0.000	0.000	0.000
55	A	468	PRO	0	0.025	0.022	22.968	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	469	PRO	0	0.067	0.020	25.789	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	470	SER	0	-0.008	-0.019	29.500	0.008	0.008	0.000	0.000	0.000	0.000
58	A	471	ASN	0	-0.022	-0.004	26.465	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	472	GLN	0	0.008	0.006	29.080	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	473	ARG	1	0.939	0.966	28.838	0.063	0.063	0.000	0.000	0.000	0.000
61	A	474	LYS	1	0.942	0.984	32.831	0.074	0.074	0.000	0.000	0.000	0.000
62	A	475	GLN	0	0.020	0.012	35.812	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	476	LEU	0	0.027	0.008	39.064	0.002	0.002	0.000	0.000	0.000	0.000
64	A	477	VAL	0	0.010	0.005	39.354	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	478	ALA	0	-0.010	-0.018	37.741	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	479	ASN	0	0.065	0.039	39.060	0.007	0.007	0.000	0.000	0.000	0.000
67	A	480	SER	0	-0.018	-0.031	35.801	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	481	SER	0	0.005	0.001	35.294	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	482	SER	0	-0.003	0.009	36.659	0.002	0.002	0.000	0.000	0.000	0.000
70	A	483	VAL	0	-0.047	-0.024	38.743	0.001	0.001	0.000	0.000	0.000	0.000
71	A	484	ASP	-1	-0.856	-0.915	37.936	-0.252	-0.252	0.000	0.000	0.000	0.000
72	A	485	LYS	1	0.915	0.972	35.614	0.330	0.330	0.000	0.000	0.000	0.000
73	A	486	LEU	0	0.042	0.002	35.366	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	487	ALA	0	-0.016	-0.016	36.598	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	488	ALA	0	-0.009	-0.008	32.363	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	489	ALA	0	-0.016	-0.010	33.824	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	490	LEU	0	-0.033	-0.010	34.734	0.001	0.001	0.000	0.000	0.000	0.000
78	A	491	GLU	-1	-0.914	-0.950	35.312	-0.409	-0.409	0.000	0.000	0.000	0.000
79	A	492	HIS	0	-0.100	-0.041	29.718	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	493	HIS	0	0.007	-0.004	34.320	0.000	0.000	0.000	0.000	0.000	0.000
81	A	494	HIS	0	-0.023	-0.001	28.786	0.013	0.013	0.000	0.000	0.000	0.000
82	A	495	HIS	0	-0.006	-0.012	32.505	0.020	0.020	0.000	0.000	0.000	0.000
83	A	496	HIS	0	-0.083	-0.043	26.073	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	497	HIS	-1	-0.885	-0.927	29.648	-0.575	-0.575	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:414:GLU)