FMO DATABASE

FMODB ID: QLM3Y

Calculation Name: 2MQJ-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2MQJ

Chain ID: A

ChEMBL ID:

UniProt ID: E6N8B8

Base Structure: SolutionNMR

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	77
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-431954.231963
FMO2-HF: Nuclear repulsion	403501.609943
FMO2-HF: Total energy	-28452.622021
FMO2-MP2: Total energy	-28534.7951

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:9:MET)

Summations of interaction energy for fragment #1(A:9: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.
-18.275	-15.196	0.045	-1.136	-1.99	-0.003

Interaction energy analysis for fragmet #1(A:9:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.911 / q_NPA : 0.941

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	11	ILE	0	0.051	0.046	3.858	0.900	2.407	-0.020	-0.643	-0.845	0.001
18	A	26	GLU	-1	-0.971	-0.973	4.662	-44.199	-44.061	-0.001	-0.018	-0.119	0.000
19	A	27	VAL	0	0.019	-0.010	4.451	6.235	6.397	-0.001	-0.012	-0.148	0.000
20	A	28	ALA	0	0.027	0.028	3.694	-8.317	-7.888	0.006	-0.155	-0.281	-0.001
21	A	29	PRO	0	-0.022	-0.019	4.365	4.642	4.741	-0.001	-0.006	-0.092	0.000
65	A	73	ASP	-1	-0.970	-0.977	3.152	-52.919	-52.240	0.063	-0.285	-0.458	-0.003
66	A	74	GLY	0	-0.003	-0.010	4.267	4.704	4.769	-0.001	-0.017	-0.047	0.000
4	A	12	LYS	1	0.922	0.954	6.807	27.049	27.049	0.000	0.000	0.000	0.000
5	A	13	ILE	0	-0.012	-0.002	10.388	0.790	0.790	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.018	0.003	13.475	0.536	0.536	0.000	0.000	0.000	0.000
7	A	15	PRO	0	-0.005	0.011	16.970	0.297	0.297	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.013	0.001	19.767	0.439	0.439	0.000	0.000	0.000	0.000
9	A	17	VAL	0	-0.051	-0.037	22.836	0.504	0.504	0.000	0.000	0.000	0.000
10	A	18	GLY	0	-0.004	0.000	25.123	0.116	0.116	0.000	0.000	0.000	0.000
11	A	19	GLY	0	0.031	0.017	25.764	0.244	0.244	0.000	0.000	0.000	0.000
12	A	20	GLY	0	-0.010	0.003	23.138	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	21	SER	0	0.034	0.019	19.201	-0.069	-0.069	0.000	0.000	0.000	0.000
14	A	22	PRO	0	-0.066	-0.044	15.191	-0.316	-0.316	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.003	0.001	14.425	0.442	0.442	0.000	0.000	0.000	0.000
16	A	24	GLU	-1	-0.924	-0.964	9.759	-27.034	-27.034	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.009	-0.014	8.914	1.650	1.650	0.000	0.000	0.000	0.000
22	A	30	ASN	0	-0.016	-0.015	6.724	1.062	1.062	0.000	0.000	0.000	0.000
23	A	31	ALA	0	0.014	0.035	8.802	1.852	1.852	0.000	0.000	0.000	0.000
24	A	32	THR	0	0.083	0.010	10.486	1.996	1.996	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.049	0.005	12.197	-0.746	-0.746	0.000	0.000	0.000	0.000
26	A	34	GLY	0	0.024	0.007	13.553	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	35	ALA	0	0.044	0.039	12.238	0.478	0.478	0.000	0.000	0.000	0.000
28	A	36	VAL	0	0.024	0.006	8.612	-0.250	-0.250	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.915	0.961	11.233	15.202	15.202	0.000	0.000	0.000	0.000
30	A	38	THR	0	0.018	-0.003	14.679	0.845	0.845	0.000	0.000	0.000	0.000
31	A	39	LYS	1	0.956	0.983	10.857	23.831	23.831	0.000	0.000	0.000	0.000
32	A	40	VAL	0	0.023	0.007	12.616	0.405	0.405	0.000	0.000	0.000	0.000
33	A	41	CYS	0	-0.060	-0.012	14.223	1.030	1.030	0.000	0.000	0.000	0.000
34	A	42	ALA	0	0.024	0.017	16.875	0.753	0.753	0.000	0.000	0.000	0.000
35	A	43	MET	0	-0.013	-0.018	13.858	0.500	0.500	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.861	0.946	16.902	16.487	16.487	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.931	0.972	19.136	14.521	14.521	0.000	0.000	0.000	0.000
38	A	46	LEU	0	0.002	0.003	20.115	0.575	0.575	0.000	0.000	0.000	0.000
39	A	47	PRO	0	0.041	0.022	22.247	-0.329	-0.329	0.000	0.000	0.000	0.000
40	A	48	PRO	0	-0.006	-0.015	21.430	-0.235	-0.235	0.000	0.000	0.000	0.000
41	A	49	ASP	-1	-0.873	-0.932	22.721	-11.423	-11.423	0.000	0.000	0.000	0.000
42	A	50	THR	0	-0.035	-0.018	25.526	0.211	0.211	0.000	0.000	0.000	0.000
43	A	51	THR	0	-0.019	-0.009	19.733	-0.191	-0.191	0.000	0.000	0.000	0.000
44	A	52	ARG	1	0.928	0.937	20.667	12.272	12.272	0.000	0.000	0.000	0.000
45	A	53	LEU	0	0.012	0.009	14.150	-0.272	-0.272	0.000	0.000	0.000	0.000
46	A	54	THR	0	-0.049	-0.020	17.240	0.772	0.772	0.000	0.000	0.000	0.000
47	A	55	TYR	0	-0.009	-0.026	10.447	0.678	0.678	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.989	1.004	15.422	16.741	16.741	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.016	0.009	17.159	0.657	0.657	0.000	0.000	0.000	0.000
50	A	58	ARG	1	0.954	0.974	19.077	14.876	14.876	0.000	0.000	0.000	0.000
51	A	59	ALA	0	0.012	0.008	18.585	-0.692	-0.692	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.006	0.013	14.382	0.488	0.488	0.000	0.000	0.000	0.000
53	A	61	LYS	1	0.882	0.897	17.679	13.624	13.624	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.845	-0.923	17.524	-14.027	-14.027	0.000	0.000	0.000	0.000
55	A	63	THR	0	-0.034	0.003	15.353	0.351	0.351	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.905	-0.929	14.546	-17.759	-17.759	0.000	0.000	0.000	0.000
57	A	65	THR	0	0.052	0.025	11.267	-1.900	-1.900	0.000	0.000	0.000	0.000
58	A	66	LEU	0	0.003	-0.023	10.027	1.520	1.520	0.000	0.000	0.000	0.000
59	A	67	GLU	-1	-0.868	-0.939	7.947	-29.081	-29.081	0.000	0.000	0.000	0.000
60	A	68	SER	0	-0.008	-0.010	11.583	0.548	0.548	0.000	0.000	0.000	0.000
61	A	69	LEU	0	-0.107	-0.056	14.351	1.389	1.389	0.000	0.000	0.000	0.000
62	A	70	GLY	0	-0.030	0.004	13.154	0.862	0.862	0.000	0.000	0.000	0.000
63	A	71	VAL	0	-0.032	-0.017	6.871	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.023	0.015	7.507	0.985	0.985	0.000	0.000	0.000	0.000
67	A	75	ASP	-1	-0.827	-0.889	6.259	-24.635	-24.635	0.000	0.000	0.000	0.000
68	A	76	LYS	1	0.918	0.952	8.332	18.084	18.084	0.000	0.000	0.000	0.000
69	A	77	PHE	0	0.009	-0.001	8.550	1.995	1.995	0.000	0.000	0.000	0.000
70	A	78	VAL	0	-0.003	-0.005	13.553	0.340	0.340	0.000	0.000	0.000	0.000
71	A	79	LEU	0	0.004	0.003	16.655	0.092	0.092	0.000	0.000	0.000	0.000
72	A	80	ILE	0	-0.012	-0.008	18.395	0.479	0.479	0.000	0.000	0.000	0.000
73	A	81	THR	0	0.014	0.000	22.146	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.954	0.975	24.388	10.113	10.113	0.000	0.000	0.000	0.000
75	A	83	THR	0	0.015	0.005	28.187	-0.152	-0.152	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.051	-0.031	30.203	0.139	0.139	0.000	0.000	0.000	0.000
77	A	85	GLY	-1	-0.890	-0.923	32.788	-8.840	-8.840	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:MET)