FMO DATABASE

FMODB ID: J4YN9

Calculation Name: 2M2E-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2M2E

Chain ID: A

ChEMBL ID:

UniProt ID: Q99543

Base Structure: SolutionNMR

Registration Date: 2025-09-02

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	71
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-410991.144304
FMO2-HF: Nuclear repulsion	381905.333312
FMO2-HF: Total energy	-29085.810992
FMO2-MP2: Total energy	-29170.232315

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:551:PHE)

Summations of interaction energy for fragment #1(A:551:PHE)

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.
97.809	103.904	6.644	-3.678	-9.062	-0.007

Interaction energy analysis for fragmet #1(A:551:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.924

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	553	PRO	0	0.076	0.038	3.206	1.369	3.646	1.576	-1.227	-2.626	-0.003
4	A	554	TRP	0	-0.002	-0.028	5.038	-1.540	-1.237	-0.001	-0.008	-0.294	0.000
36	A	586	GLY	0	0.024	0.004	4.853	-1.347	-1.259	-0.001	-0.024	-0.062	0.000
37	A	587	ARG	1	0.749	0.872	2.367	27.181	30.096	5.067	-2.335	-5.647	-0.003
38	A	588	THR	0	-0.003	-0.028	3.701	4.977	5.156	0.001	0.011	-0.192	0.000
41	A	591	ASP	-1	-0.848	-0.889	3.951	-31.354	-31.021	0.002	-0.095	-0.241	-0.001
5	A	555	THR	0	0.008	0.022	6.538	1.376	1.376	0.000	0.000	0.000	0.000
6	A	556	THR	0	0.048	0.013	9.178	1.217	1.217	0.000	0.000	0.000	0.000
7	A	557	GLU	-1	-0.875	-0.939	10.301	-21.940	-21.940	0.000	0.000	0.000	0.000
8	A	558	GLU	-1	-0.776	-0.891	6.005	-31.389	-31.389	0.000	0.000	0.000	0.000
9	A	559	GLN	0	-0.019	-0.026	8.870	0.747	0.747	0.000	0.000	0.000	0.000
10	A	560	LYS	1	0.942	0.984	10.173	18.564	18.564	0.000	0.000	0.000	0.000
11	A	561	LEU	0	0.003	0.009	10.852	1.092	1.092	0.000	0.000	0.000	0.000
12	A	562	LEU	0	0.009	-0.003	8.759	0.786	0.786	0.000	0.000	0.000	0.000
13	A	563	GLU	-1	-0.907	-0.939	11.965	-15.190	-15.190	0.000	0.000	0.000	0.000
14	A	564	GLN	0	-0.011	-0.001	15.042	0.900	0.900	0.000	0.000	0.000	0.000
15	A	565	ALA	0	0.037	0.034	14.156	0.756	0.756	0.000	0.000	0.000	0.000
16	A	566	LEU	0	-0.067	-0.035	13.100	0.554	0.554	0.000	0.000	0.000	0.000
17	A	567	LYS	1	0.957	0.988	16.580	11.779	11.779	0.000	0.000	0.000	0.000
18	A	568	THR	0	-0.022	-0.014	19.437	0.611	0.611	0.000	0.000	0.000	0.000
19	A	569	TYR	0	0.030	0.015	16.836	0.639	0.639	0.000	0.000	0.000	0.000
20	A	570	PRO	0	0.054	0.045	19.336	-0.459	-0.459	0.000	0.000	0.000	0.000
21	A	571	VAL	0	0.006	-0.016	19.884	-0.189	-0.189	0.000	0.000	0.000	0.000
22	A	572	ASN	0	0.003	-0.001	21.061	-0.198	-0.198	0.000	0.000	0.000	0.000
23	A	573	THR	0	-0.014	0.010	21.215	0.373	0.373	0.000	0.000	0.000	0.000
24	A	574	PRO	0	0.069	0.031	21.149	-0.538	-0.538	0.000	0.000	0.000	0.000
25	A	575	GLU	-1	-0.870	-0.944	20.079	-11.895	-11.895	0.000	0.000	0.000	0.000
26	A	576	ARG	1	0.790	0.892	16.523	12.905	12.905	0.000	0.000	0.000	0.000
27	A	577	TRP	0	0.037	-0.018	12.064	-0.673	-0.673	0.000	0.000	0.000	0.000
28	A	578	LYS	1	0.939	0.971	13.597	12.770	12.770	0.000	0.000	0.000	0.000
29	A	579	LYS	1	0.977	0.999	15.171	11.592	11.592	0.000	0.000	0.000	0.000
30	A	580	ILE	0	-0.012	-0.014	11.140	-0.456	-0.456	0.000	0.000	0.000	0.000
31	A	581	ALA	0	-0.101	-0.063	10.822	-1.469	-1.469	0.000	0.000	0.000	0.000
32	A	582	GLU	-1	-0.900	-0.941	11.376	-15.196	-15.196	0.000	0.000	0.000	0.000
33	A	583	ALA	0	-0.010	0.003	13.474	-0.308	-0.308	0.000	0.000	0.000	0.000
34	A	584	VAL	0	-0.021	-0.011	7.203	-0.653	-0.653	0.000	0.000	0.000	0.000
35	A	585	PRO	0	0.084	0.049	8.143	-1.116	-1.116	0.000	0.000	0.000	0.000
39	A	589	LYS	1	0.902	0.938	6.181	23.892	23.892	0.000	0.000	0.000	0.000
40	A	590	LYS	1	1.033	1.016	7.645	24.701	24.701	0.000	0.000	0.000	0.000
42	A	592	CYS	0	-0.049	-0.013	6.353	0.860	0.860	0.000	0.000	0.000	0.000
43	A	593	MET	0	-0.017	-0.001	8.622	1.005	1.005	0.000	0.000	0.000	0.000
44	A	594	LYS	1	0.882	0.944	8.923	19.122	19.122	0.000	0.000	0.000	0.000
45	A	595	ARG	1	0.899	0.948	8.032	20.887	20.887	0.000	0.000	0.000	0.000
46	A	596	TYR	0	0.072	0.023	10.083	1.040	1.040	0.000	0.000	0.000	0.000
47	A	597	LYS	1	0.916	0.959	13.292	15.528	15.528	0.000	0.000	0.000	0.000
48	A	598	GLU	-1	-0.802	-0.911	11.984	-15.796	-15.796	0.000	0.000	0.000	0.000
49	A	599	LEU	0	-0.028	-0.006	12.789	0.558	0.558	0.000	0.000	0.000	0.000
50	A	600	VAL	0	-0.004	-0.001	15.832	0.739	0.739	0.000	0.000	0.000	0.000
51	A	601	GLU	-1	-0.909	-0.966	18.143	-11.403	-11.403	0.000	0.000	0.000	0.000
52	A	602	MET	0	-0.019	-0.005	14.462	0.434	0.434	0.000	0.000	0.000	0.000
53	A	603	VAL	0	-0.041	-0.021	19.658	0.513	0.513	0.000	0.000	0.000	0.000
54	A	604	LYS	1	0.946	0.983	22.003	11.274	11.274	0.000	0.000	0.000	0.000
55	A	605	ALA	0	0.050	0.032	22.567	0.419	0.419	0.000	0.000	0.000	0.000
56	A	606	LYS	1	0.950	0.968	21.604	12.267	12.267	0.000	0.000	0.000	0.000
57	A	607	LYS	1	0.882	0.944	25.229	10.011	10.011	0.000	0.000	0.000	0.000
58	A	608	ALA	0	0.090	0.043	27.647	0.312	0.312	0.000	0.000	0.000	0.000
59	A	609	ALA	0	0.031	0.013	27.972	0.301	0.301	0.000	0.000	0.000	0.000
60	A	610	GLN	0	-0.008	-0.013	28.024	0.199	0.199	0.000	0.000	0.000	0.000
61	A	611	GLU	-1	-0.929	-0.957	31.243	-8.037	-8.037	0.000	0.000	0.000	0.000
62	A	612	GLN	0	-0.014	-0.006	32.483	0.428	0.428	0.000	0.000	0.000	0.000
63	A	613	VAL	0	-0.013	-0.001	33.092	0.208	0.208	0.000	0.000	0.000	0.000
64	A	614	LEU	0	-0.013	0.018	35.430	0.215	0.215	0.000	0.000	0.000	0.000
65	A	615	ASN	0	-0.029	-0.024	37.325	0.242	0.242	0.000	0.000	0.000	0.000
66	A	616	ALA	0	0.032	0.010	38.738	0.180	0.180	0.000	0.000	0.000	0.000
67	A	617	SER	0	-0.072	-0.041	38.944	0.134	0.134	0.000	0.000	0.000	0.000
68	A	618	ARG	1	0.891	0.957	41.377	6.588	6.588	0.000	0.000	0.000	0.000
69	A	619	ALA	0	-0.021	-0.022	43.220	0.182	0.182	0.000	0.000	0.000	0.000
70	A	620	LYS	1	0.946	0.974	44.046	6.007	6.007	0.000	0.000	0.000	0.000
71	A	621	LYS	0	0.069	0.047	41.860	0.521	0.521	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:551:PHE)