FMO DATABASE

FMODB ID: G72Q1

Calculation Name: 1EJ5-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1EJ5

Chain ID: A

ChEMBL ID:

UniProt ID: P42768

Base Structure: SolutionNMR

Registration Date: 2025-10-11

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	107
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-733621.702855
FMO2-HF: Nuclear repulsion	692515.788952
FMO2-HF: Total energy	-41105.913903
FMO2-MP2: Total energy	-41224.969723

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:SER)

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

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.
-48.469	-46.139	0.021	-1.014	-1.337	-0.006

Interaction energy analysis for fragmet #1(A:1:SER)

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 : 0.909

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	3	PHE	0	0.006	0.022	2.946	0.386	2.716	0.021	-1.014	-1.337	-0.006
4	A	4	LYS	1	0.968	0.988	5.403	26.023	26.023	0.000	0.000	0.000	0.000
5	A	5	HIS	0	-0.014	-0.007	9.190	-2.578	-2.578	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.015	-0.025	11.467	0.870	0.870	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.051	0.036	14.994	0.343	0.343	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.030	-0.017	18.092	0.403	0.403	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.016	-0.023	20.549	0.470	0.470	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.023	-0.005	23.525	0.463	0.463	0.000	0.000	0.000	0.000
11	A	11	TRP	0	-0.002	0.011	23.118	0.114	0.114	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.808	-0.891	26.750	-10.663	-10.663	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.071	-0.045	26.761	0.089	0.089	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.068	-0.046	28.643	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.038	-0.028	32.334	0.426	0.426	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.044	0.044	30.654	0.209	0.209	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.011	-0.049	26.115	-0.312	-0.312	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.827	-0.901	31.051	-9.059	-9.059	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.033	-0.052	33.232	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.053	-0.014	35.255	0.112	0.112	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.013	-0.006	34.132	0.376	0.376	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.054	-0.002	30.314	-0.303	-0.303	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.816	-0.902	30.298	-10.078	-10.078	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.005	-0.017	32.256	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.821	-0.892	30.319	-9.837	-9.837	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.025	0.004	27.621	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	ARG	1	1.017	1.014	29.907	8.422	8.422	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.027	0.010	33.168	0.294	0.294	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.011	-0.001	27.389	0.196	0.196	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.036	-0.001	27.958	0.116	0.116	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.015	-0.024	32.761	0.230	0.230	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.838	0.909	34.253	8.961	8.961	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.004	0.005	32.100	0.098	0.098	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.015	0.001	34.209	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.083	-0.039	31.331	0.105	0.105	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.005	-0.013	35.729	0.120	0.120	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.841	-0.953	36.600	-8.396	-8.396	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.008	0.026	36.829	-0.158	-0.158	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.052	0.026	34.083	0.040	0.040	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.008	0.009	31.389	-0.340	-0.340	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.021	-0.019	32.379	-0.246	-0.246	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.790	-0.867	34.189	-9.374	-9.374	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.025	0.023	31.571	-0.342	-0.342	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.887	-0.929	30.026	-10.151	-10.151	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.090	-0.080	29.588	-0.354	-0.354	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.002	-0.015	29.481	-0.415	-0.415	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.849	0.936	22.092	13.678	13.678	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.017	0.004	24.666	-0.442	-0.442	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.005	0.014	25.010	-0.258	-0.258	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.051	-0.044	20.679	-0.208	-0.208	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.858	-0.915	20.692	-15.304	-15.304	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.000	-0.008	20.424	-0.502	-0.502	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.046	-0.019	21.773	-0.183	-0.183	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.939	-0.956	15.249	-20.607	-20.607	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.861	-0.921	17.463	-15.058	-15.058	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.069	-0.047	18.552	0.171	0.171	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.004	-0.006	16.917	0.181	0.181	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.008	-0.012	17.983	-0.388	-0.388	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.022	-0.021	19.484	0.557	0.557	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.861	-0.937	20.707	-12.544	-12.544	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.042	0.037	19.787	0.547	0.547	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.043	0.022	21.907	0.602	0.602	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.797	0.878	24.840	11.953	11.953	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.074	-0.037	21.839	0.160	0.160	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.886	-0.951	24.444	-11.029	-11.029	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.038	0.037	26.446	0.547	0.547	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.834	0.915	29.617	10.363	10.363	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.899	0.953	25.574	12.085	12.085	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.032	27.376	0.505	0.505	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.002	0.019	31.374	0.230	0.230	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.000	-0.011	34.549	0.198	0.198	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.063	-0.021	32.054	0.149	0.149	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.001	0.006	34.070	-0.142	-0.142	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.003	0.002	36.688	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.020	-0.031	38.605	0.064	0.064	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.012	0.017	37.336	0.041	0.041	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.049	0.010	32.361	0.028	0.028	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.040	-0.029	32.927	0.206	0.206	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.926	-0.949	32.502	-8.616	-8.616	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.065	0.010	29.343	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.022	0.013	26.134	0.072	0.072	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.010	0.009	27.584	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.024	0.018	30.685	0.102	0.102	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.008	0.001	25.344	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.013	0.014	27.302	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.018	-0.020	28.372	0.113	0.113	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.021	0.001	27.970	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.017	-0.013	24.485	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	MET	0	0.007	0.007	27.590	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.027	-0.009	31.019	0.179	0.179	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.915	0.964	24.708	12.352	12.352	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.888	0.940	29.394	10.032	10.032	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.040	-0.009	32.058	0.163	0.163	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.884	0.925	34.543	8.091	8.091	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.028	0.030	34.862	0.191	0.191	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.027	0.024	36.826	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	97	HIS	1	0.868	0.934	38.608	7.997	7.997	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.006	-0.014	40.623	0.147	0.147	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.014	0.002	43.951	-0.115	-0.115	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.841	-0.933	46.595	-6.506	-6.506	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-1.031	-1.019	48.545	-5.900	-5.900	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.038	-0.020	51.940	0.122	0.122	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-1.002	-0.991	49.616	-6.421	-6.421	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.926	-0.962	51.173	-6.005	-6.005	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.047	-0.024	44.338	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.126	-0.067	49.715	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	107	GLY	-1	-0.897	-0.933	51.432	-5.769	-5.769	0.000	0.000	0.000	0.000

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