FMO DATABASE

FMODB ID: 4QM8N

Calculation Name: 2JPE-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2JPE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R3G1

Base Structure: SolutionNMR

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	132
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1165249.237836
FMO2-HF: Nuclear repulsion	1113695.09342
FMO2-HF: Total energy	-51554.144416
FMO2-MP2: Total energy	-51705.585057

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.
46.42	52.069	2.175	-2.497	-5.33	-0.012

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 : 0.861 / 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	3	ALA	0	0.017	0.012	3.847	2.214	4.068	-0.024	-0.944	-0.886	-0.001
53	A	53	ARG	1	0.798	0.916	2.272	38.925	39.774	1.131	-0.392	-1.589	-0.001
54	A	54	ASN	0	0.003	-0.007	3.366	-9.019	-6.875	1.057	-1.052	-2.150	-0.010
55	A	55	PRO	0	0.061	0.033	4.435	1.906	2.231	0.013	-0.062	-0.277	0.000
61	A	61	THR	0	-0.061	-0.042	4.010	-2.241	-2.068	-0.001	-0.019	-0.154	0.000
63	A	63	ASP	-1	-0.950	-0.954	3.777	-32.025	-31.857	0.001	-0.021	-0.148	0.000
64	A	64	HIS	0	0.067	0.010	4.730	1.182	1.240	-0.001	-0.004	-0.052	0.000
65	A	65	GLN	0	-0.021	-0.010	4.984	-2.983	-2.905	-0.001	-0.003	-0.074	0.000
4	A	4	ALA	0	0.021	0.001	6.931	0.237	0.237	0.000	0.000	0.000	0.000
5	A	5	VAL	0	-0.026	-0.007	9.860	0.839	0.839	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.052	0.022	12.415	0.119	0.119	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.028	0.004	15.700	1.311	1.311	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.029	0.009	17.650	-0.206	-0.206	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.004	0.004	19.735	-0.377	-0.377	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.006	17.672	-0.528	-0.528	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.026	-0.001	16.841	0.858	0.858	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.005	0.011	15.842	-0.972	-0.972	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.009	-0.001	12.198	-0.215	-0.215	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.038	-0.038	14.122	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.875	-0.934	17.282	-12.253	-12.253	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.016	21.084	0.078	0.078	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.013	0.022	23.225	0.417	0.417	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.064	0.007	26.455	0.060	0.060	0.000	0.000	0.000	0.000
19	A	19	TRP	0	0.002	0.001	24.123	0.183	0.183	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.032	0.028	25.072	0.068	0.068	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.037	-0.022	27.028	0.326	0.326	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.942	0.944	26.256	9.943	9.943	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.004	0.026	23.554	0.383	0.383	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.011	0.017	26.868	0.011	0.011	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.018	-0.002	26.899	-0.296	-0.296	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.031	0.009	26.708	0.275	0.275	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.051	-0.025	23.574	0.077	0.077	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.073	-0.047	20.059	0.067	0.067	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.015	0.014	14.770	0.260	0.260	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.736	-0.859	17.320	-12.599	-12.599	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.032	0.010	12.350	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.053	0.041	15.604	0.079	0.079	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.898	0.936	16.175	12.606	12.606	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.025	0.009	17.389	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.876	-0.927	20.897	-10.744	-10.744	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.920	0.956	18.718	13.559	13.559	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.014	0.000	17.845	-0.503	-0.503	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.085	-0.044	12.861	0.113	0.113	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.861	-0.938	10.643	-20.102	-20.102	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.911	0.947	15.070	12.594	12.594	0.000	0.000	0.000	0.000
41	A	41	LEU	0	0.012	0.023	11.808	-0.361	-0.361	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.067	0.041	15.819	0.643	0.643	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.029	-0.026	17.472	-0.583	-0.583	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.834	-0.920	19.873	-11.399	-11.399	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.826	-0.895	18.995	-13.634	-13.634	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.765	0.899	18.366	13.810	13.810	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.912	0.950	22.197	12.354	12.354	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.008	-0.006	17.092	0.759	0.759	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.021	0.013	14.596	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.011	0.007	12.101	0.515	0.515	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.038	0.016	10.068	-0.200	-0.200	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.051	0.008	7.832	0.882	0.882	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.951	-0.957	6.551	-27.417	-27.417	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.043	-0.026	7.409	1.995	1.995	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.051	-0.031	8.500	2.557	2.557	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.814	-0.907	9.926	-19.329	-19.329	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.034	-0.018	9.398	-0.366	-0.366	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.058	-0.031	5.707	1.689	1.689	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.010	0.001	6.098	-1.121	-1.121	0.000	0.000	0.000	0.000
67	A	67	CYS	0	-0.037	0.019	6.784	1.740	1.740	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.066	0.026	6.975	-2.150	-2.150	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.844	0.908	4.818	36.788	36.788	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.072	0.031	6.954	-0.585	-0.585	0.000	0.000	0.000	0.000
71	A	71	HIS	0	-0.013	0.005	9.554	1.745	1.745	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.015	0.000	11.262	1.317	1.317	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.029	0.025	13.446	-1.023	-1.023	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.026	0.014	15.931	0.761	0.761	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.000	-0.018	17.897	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.032	0.017	21.430	0.264	0.264	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.008	-0.011	24.153	0.483	0.483	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.888	0.929	27.480	9.649	9.649	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.027	0.003	30.709	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.025	-0.008	30.233	0.194	0.194	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.904	0.966	29.982	8.431	8.431	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.964	0.998	27.205	9.116	9.116	0.000	0.000	0.000	0.000
83	A	83	VAL	0	0.059	0.036	20.599	-0.171	-0.171	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.019	-0.013	22.337	0.497	0.497	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.004	0.009	15.937	-0.494	-0.494	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.002	-0.001	18.953	0.595	0.595	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.729	-0.851	16.917	-16.441	-16.441	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.050	-0.021	14.742	0.692	0.692	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.059	-0.039	15.429	-0.176	-0.176	0.000	0.000	0.000	0.000
90	A	90	SER	0	0.043	0.009	13.846	-0.985	-0.985	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.076	-0.032	11.265	1.144	1.144	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.031	-0.018	12.775	-0.396	-0.396	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.012	0.015	15.794	0.931	0.931	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.031	-0.035	16.064	-0.772	-0.772	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.014	-0.011	17.785	0.739	0.739	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.037	-0.018	19.896	-0.430	-0.430	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.067	0.039	21.471	0.467	0.467	0.000	0.000	0.000	0.000
98	A	98	HIS	0	-0.021	-0.015	22.915	0.087	0.087	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.026	0.006	25.135	0.233	0.233	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.941	0.979	22.673	11.071	11.071	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.014	0.001	19.595	0.355	0.355	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.826	-0.918	22.246	-10.525	-10.525	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.049	0.042	19.803	-0.124	-0.124	0.000	0.000	0.000	0.000
104	A	104	HIS	1	0.876	0.907	20.594	13.430	13.430	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.839	0.937	22.134	10.349	10.349	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.031	-0.004	22.880	-0.342	-0.342	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.023	0.007	23.009	0.647	0.647	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.004	0.003	23.420	-0.326	-0.326	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.005	-0.022	20.630	-0.093	-0.093	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.037	-0.015	24.009	0.041	0.041	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.034	0.008	25.254	-0.392	-0.392	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.881	-0.950	25.387	-9.731	-9.731	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.029	0.011	23.841	0.089	0.089	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.001	-0.014	20.762	-0.289	-0.289	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.058	-0.022	16.971	0.232	0.232	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.016	0.013	16.766	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.013	-0.019	11.925	0.139	0.139	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.025	0.022	14.312	0.159	0.159	0.000	0.000	0.000	0.000
119	A	119	ALA	0	0.015	0.006	10.878	0.372	0.372	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.005	-0.010	10.362	0.061	0.061	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.018	-0.005	12.315	0.292	0.292	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.878	0.946	10.267	19.895	19.895	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.060	0.017	15.470	0.081	0.081	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.025	-0.026	10.907	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.002	-0.003	17.327	0.545	0.545	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.066	-0.033	20.441	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.869	0.929	21.365	11.628	11.628	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.917	-0.968	23.929	-9.647	-9.647	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.888	0.941	25.244	10.244	10.244	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.008	0.017	27.900	0.162	0.162	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.007	-0.017	31.300	-0.158	-0.158	0.000	0.000	0.000	0.000
132	A	132	THR	-1	-0.957	-0.962	32.219	-7.982	-7.982	0.000	0.000	0.000	0.000

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