FMO DATABASE

FMODB ID: JR379

Calculation Name: 5E8C-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5E8C

Chain ID: B

ChEMBL ID:

UniProt ID: G3G955

Base Structure: X-ray

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	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1707869.118425
FMO2-HF: Nuclear repulsion	1639219.730633
FMO2-HF: Total energy	-68649.387792
FMO2-MP2: Total energy	-68842.67287

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(B:4:THR)

Summations of interaction energy for fragment #1(B:4:THR)

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.
-7.943	-0.48600000000001	18.419	-12.165	-13.708	-0.102

Interaction energy analysis for fragmet #1(B:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.914

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	B	6	VAL	0	0.065	0.016	3.426	5.194	7.033	0.004	-0.751	-1.091	0.000
4	B	7	GLN	0	-0.008	-0.004	2.127	-13.370	-10.773	5.695	-4.276	-4.015	-0.034
5	B	8	ARG	1	0.997	1.001	4.779	40.366	40.540	-0.001	-0.025	-0.148	0.000
22	B	25	THR	0	-0.040	-0.027	3.073	-2.232	-1.570	0.037	-0.297	-0.402	-0.002
23	B	26	ALA	0	-0.061	-0.040	1.869	-43.675	-42.205	9.679	-5.861	-5.289	-0.061
24	B	27	CYS	0	-0.011	0.009	3.556	6.035	6.216	0.060	0.226	-0.467	0.000
25	B	28	ASP	-1	-0.783	-0.891	5.075	-27.541	-27.469	-0.001	-0.001	-0.069	0.000
59	B	62	TRP	0	-0.031	-0.015	2.036	-5.464	-5.002	2.946	-1.180	-2.227	-0.005
6	B	9	LEU	0	0.024	0.018	6.803	4.443	4.443	0.000	0.000	0.000	0.000
7	B	10	LYS	1	0.911	0.948	7.181	36.362	36.362	0.000	0.000	0.000	0.000
8	B	11	LEU	0	0.006	0.011	8.923	2.497	2.497	0.000	0.000	0.000	0.000
9	B	12	ILE	0	-0.042	-0.010	10.322	2.393	2.393	0.000	0.000	0.000	0.000
10	B	13	LEU	0	-0.018	-0.020	11.803	1.783	1.783	0.000	0.000	0.000	0.000
11	B	14	SER	0	-0.068	-0.033	13.396	1.623	1.623	0.000	0.000	0.000	0.000
12	B	15	GLY	0	0.013	0.016	14.983	0.771	0.771	0.000	0.000	0.000	0.000
13	B	16	GLY	0	-0.015	0.002	17.593	1.064	1.064	0.000	0.000	0.000	0.000
14	B	17	ASN	0	-0.063	-0.041	17.828	-0.789	-0.789	0.000	0.000	0.000	0.000
15	B	18	LEU	0	-0.014	-0.002	16.336	0.269	0.269	0.000	0.000	0.000	0.000
16	B	19	ARG	1	0.954	0.985	14.554	16.564	16.564	0.000	0.000	0.000	0.000
17	B	20	CYS	0	0.014	0.011	9.084	-0.558	-0.558	0.000	0.000	0.000	0.000
18	B	21	SER	0	-0.050	-0.020	10.807	-0.321	-0.321	0.000	0.000	0.000	0.000
19	B	22	ASP	-1	-0.844	-0.940	8.947	-26.541	-26.541	0.000	0.000	0.000	0.000
20	B	23	GLY	0	0.018	0.004	8.277	0.026	0.026	0.000	0.000	0.000	0.000
21	B	24	GLU	-1	-0.836	-0.908	7.663	-26.739	-26.739	0.000	0.000	0.000	0.000
26	B	29	PRO	0	-0.011	-0.012	6.070	1.105	1.105	0.000	0.000	0.000	0.000
27	B	30	GLU	-1	-0.900	-0.943	8.514	-17.265	-17.265	0.000	0.000	0.000	0.000
28	B	31	ARG	1	0.857	0.932	10.945	19.496	19.496	0.000	0.000	0.000	0.000
29	B	32	PRO	0	0.030	0.027	9.974	-1.181	-1.181	0.000	0.000	0.000	0.000
30	B	33	PRO	0	0.012	-0.002	9.490	1.694	1.694	0.000	0.000	0.000	0.000
31	B	34	THR	0	0.018	-0.011	12.329	-0.368	-0.368	0.000	0.000	0.000	0.000
32	B	35	ARG	1	0.881	0.944	13.012	20.356	20.356	0.000	0.000	0.000	0.000
33	B	36	CYS	0	-0.026	-0.002	12.375	-0.327	-0.327	0.000	0.000	0.000	0.000
34	B	37	VAL	0	-0.012	-0.001	7.389	-1.222	-1.222	0.000	0.000	0.000	0.000
35	B	38	PHE	0	-0.011	-0.021	7.789	-4.042	-4.042	0.000	0.000	0.000	0.000
36	B	39	GLN	0	0.053	0.025	9.777	3.486	3.486	0.000	0.000	0.000	0.000
37	B	40	VAL	0	-0.016	-0.013	11.980	-1.258	-1.258	0.000	0.000	0.000	0.000
38	B	41	HIS	0	0.013	0.003	14.271	0.368	0.368	0.000	0.000	0.000	0.000
39	B	42	GLY	0	0.047	0.024	17.576	-0.314	-0.314	0.000	0.000	0.000	0.000
40	B	43	GLN	0	-0.015	-0.010	20.699	0.442	0.442	0.000	0.000	0.000	0.000
41	B	44	ASP	-1	-0.750	-0.894	23.416	-10.516	-10.516	0.000	0.000	0.000	0.000
42	B	45	GLY	0	-0.014	0.010	27.155	-0.056	-0.056	0.000	0.000	0.000	0.000
43	B	46	SER	0	-0.074	-0.043	23.967	0.056	0.056	0.000	0.000	0.000	0.000
44	B	47	ASN	0	0.025	-0.003	25.277	0.532	0.532	0.000	0.000	0.000	0.000
45	B	48	ASP	-1	-0.781	-0.872	20.775	-14.237	-14.237	0.000	0.000	0.000	0.000
46	B	49	THR	0	0.016	0.000	21.632	0.478	0.478	0.000	0.000	0.000	0.000
47	B	50	PHE	0	0.039	0.026	14.439	-0.817	-0.817	0.000	0.000	0.000	0.000
48	B	51	PRO	0	0.047	0.019	15.639	0.765	0.765	0.000	0.000	0.000	0.000
49	B	52	LEU	0	0.018	-0.008	16.917	-1.006	-1.006	0.000	0.000	0.000	0.000
50	B	53	GLU	-1	-0.705	-0.830	17.585	-14.460	-14.460	0.000	0.000	0.000	0.000
51	B	54	TYR	0	-0.009	0.004	12.693	-0.941	-0.941	0.000	0.000	0.000	0.000
52	B	55	VAL	0	0.009	-0.008	12.394	-1.328	-1.328	0.000	0.000	0.000	0.000
53	B	56	LEU	0	-0.023	0.003	13.165	-1.277	-1.277	0.000	0.000	0.000	0.000
54	B	57	ARG	1	0.792	0.853	14.997	14.251	14.251	0.000	0.000	0.000	0.000
55	B	58	LEU	0	-0.028	0.003	8.735	-0.722	-0.722	0.000	0.000	0.000	0.000
56	B	59	MET	0	-0.039	-0.005	9.940	-1.733	-1.733	0.000	0.000	0.000	0.000
57	B	60	ARG	1	0.985	0.984	11.268	16.168	16.168	0.000	0.000	0.000	0.000
58	B	61	SER	0	-0.083	-0.044	10.963	0.682	0.682	0.000	0.000	0.000	0.000
60	B	63	ALA	0	-0.036	-0.021	8.807	-0.968	-0.968	0.000	0.000	0.000	0.000
61	B	64	HIS	0	0.017	0.006	10.030	2.145	2.145	0.000	0.000	0.000	0.000
62	B	65	VAL	0	-0.005	0.014	13.487	1.388	1.388	0.000	0.000	0.000	0.000
63	B	66	PRO	0	-0.033	-0.015	15.170	-0.669	-0.669	0.000	0.000	0.000	0.000
64	B	67	CYS	0	-0.026	-0.013	13.555	0.058	0.058	0.000	0.000	0.000	0.000
65	B	68	ASP	-1	-0.786	-0.864	17.169	-13.886	-13.886	0.000	0.000	0.000	0.000
66	B	69	PRO	0	-0.019	-0.011	14.300	0.009	0.009	0.000	0.000	0.000	0.000
67	B	70	TYR	0	-0.013	-0.041	15.926	0.971	0.971	0.000	0.000	0.000	0.000
68	B	71	VAL	0	-0.026	-0.009	15.207	-1.386	-1.386	0.000	0.000	0.000	0.000
69	B	72	ARG	1	0.929	0.976	17.583	14.770	14.770	0.000	0.000	0.000	0.000
70	B	73	VAL	0	0.006	-0.011	18.854	-0.777	-0.777	0.000	0.000	0.000	0.000
71	B	74	GLN	0	-0.041	-0.035	21.455	0.263	0.263	0.000	0.000	0.000	0.000
72	B	75	ASN	0	-0.044	-0.016	23.018	-0.553	-0.553	0.000	0.000	0.000	0.000
73	B	76	THR	0	-0.025	-0.043	21.718	0.283	0.283	0.000	0.000	0.000	0.000
74	B	77	GLY	0	0.020	0.014	25.095	0.188	0.188	0.000	0.000	0.000	0.000
75	B	78	VAL	0	-0.018	-0.015	24.291	0.257	0.257	0.000	0.000	0.000	0.000
76	B	79	SER	0	-0.046	-0.015	21.789	-0.338	-0.338	0.000	0.000	0.000	0.000
77	B	80	VAL	0	0.019	0.018	21.031	0.275	0.275	0.000	0.000	0.000	0.000
78	B	81	LEU	0	-0.026	0.000	16.677	-0.611	-0.611	0.000	0.000	0.000	0.000
79	B	82	PHE	0	0.012	-0.005	15.969	0.683	0.683	0.000	0.000	0.000	0.000
80	B	83	GLN	0	-0.019	-0.023	14.675	-0.742	-0.742	0.000	0.000	0.000	0.000
81	B	84	GLY	0	0.029	0.020	12.437	1.079	1.079	0.000	0.000	0.000	0.000
82	B	85	PHE	0	0.001	-0.010	12.740	-0.890	-0.890	0.000	0.000	0.000	0.000
83	B	86	PHE	0	0.047	0.011	7.551	-0.118	-0.118	0.000	0.000	0.000	0.000
84	B	87	PHE	0	0.007	0.005	13.567	0.817	0.817	0.000	0.000	0.000	0.000
85	B	88	ARG	1	0.924	0.961	17.335	12.161	12.161	0.000	0.000	0.000	0.000
86	B	89	PRO	0	-0.027	-0.004	18.922	0.478	0.478	0.000	0.000	0.000	0.000
87	B	90	ALA	0	0.026	0.005	21.533	0.383	0.383	0.000	0.000	0.000	0.000
88	B	91	ASP	-1	-0.907	-0.955	24.963	-11.049	-11.049	0.000	0.000	0.000	0.000
89	B	92	ALA	0	-0.050	-0.004	22.328	0.070	0.070	0.000	0.000	0.000	0.000
90	B	93	PRO	0	-0.009	0.007	23.965	0.172	0.172	0.000	0.000	0.000	0.000
91	B	94	LEU	0	0.011	0.005	23.912	-0.675	-0.675	0.000	0.000	0.000	0.000
92	B	95	ALA	0	-0.004	-0.001	26.357	0.474	0.474	0.000	0.000	0.000	0.000
93	B	96	ALA	0	0.003	0.009	28.326	-0.070	-0.070	0.000	0.000	0.000	0.000
94	B	97	ILE	0	-0.047	-0.016	28.080	0.282	0.282	0.000	0.000	0.000	0.000
95	B	98	THR	0	0.048	0.019	31.736	-0.092	-0.092	0.000	0.000	0.000	0.000
96	B	99	ALA	0	0.046	0.005	31.034	-0.228	-0.228	0.000	0.000	0.000	0.000
97	B	100	GLU	-1	-0.957	-0.957	32.091	-8.599	-8.599	0.000	0.000	0.000	0.000
98	B	101	HIS	0	-0.002	-0.004	35.012	-0.136	-0.136	0.000	0.000	0.000	0.000
99	B	102	ASN	0	-0.003	-0.006	29.819	-0.185	-0.185	0.000	0.000	0.000	0.000
100	B	103	ASN	0	0.009	0.009	29.979	-0.652	-0.652	0.000	0.000	0.000	0.000
101	B	104	VAL	0	0.011	0.000	28.707	0.152	0.152	0.000	0.000	0.000	0.000
102	B	105	ILE	0	-0.026	-0.013	29.955	-0.184	-0.184	0.000	0.000	0.000	0.000
103	B	106	LEU	0	-0.024	0.004	25.808	0.205	0.205	0.000	0.000	0.000	0.000
104	B	107	ALA	0	0.041	0.017	30.131	0.056	0.056	0.000	0.000	0.000	0.000
105	B	108	SER	0	0.089	0.031	29.662	-0.489	-0.489	0.000	0.000	0.000	0.000
106	B	109	THR	0	-0.027	-0.004	27.457	0.323	0.323	0.000	0.000	0.000	0.000
107	B	110	HIS	0	-0.010	0.004	27.537	-0.060	-0.060	0.000	0.000	0.000	0.000
108	B	111	SER	0	0.001	-0.007	23.923	-0.438	-0.438	0.000	0.000	0.000	0.000
109	B	112	THR	0	0.033	0.014	24.847	0.380	0.380	0.000	0.000	0.000	0.000
110	B	113	GLY	0	0.047	0.018	22.302	-0.616	-0.616	0.000	0.000	0.000	0.000
111	B	114	MET	0	-0.032	0.002	21.355	0.702	0.702	0.000	0.000	0.000	0.000
112	B	115	SER	0	0.006	0.003	20.202	-0.727	-0.727	0.000	0.000	0.000	0.000
113	B	116	LEU	0	-0.003	-0.009	17.539	0.333	0.333	0.000	0.000	0.000	0.000
114	B	117	SER	0	-0.002	-0.033	20.695	0.582	0.582	0.000	0.000	0.000	0.000
115	B	118	ALA	0	0.021	0.015	23.798	0.449	0.449	0.000	0.000	0.000	0.000
116	B	119	LEU	0	0.003	-0.006	21.296	0.346	0.346	0.000	0.000	0.000	0.000
117	B	120	ASP	-1	-0.822	-0.906	23.508	-12.946	-12.946	0.000	0.000	0.000	0.000
118	B	121	ASP	-1	-0.885	-0.924	25.994	-10.156	-10.156	0.000	0.000	0.000	0.000
119	B	122	ILE	0	-0.031	-0.018	27.581	0.366	0.366	0.000	0.000	0.000	0.000
120	B	123	LYS	1	0.793	0.881	23.975	12.891	12.891	0.000	0.000	0.000	0.000
121	B	124	ARG	1	0.860	0.915	28.044	10.880	10.880	0.000	0.000	0.000	0.000
122	B	125	ALA	0	-0.026	-0.007	31.527	0.316	0.316	0.000	0.000	0.000	0.000
123	B	126	GLY	0	-0.022	-0.008	32.697	0.277	0.277	0.000	0.000	0.000	0.000
124	B	127	GLY	0	-0.011	0.001	34.051	0.097	0.097	0.000	0.000	0.000	0.000
125	B	128	VAL	0	-0.056	-0.017	28.760	0.024	0.024	0.000	0.000	0.000	0.000
126	B	129	ASP	-1	-0.784	-0.878	29.630	-10.541	-10.541	0.000	0.000	0.000	0.000
127	B	130	THR	0	0.017	-0.005	26.923	-0.389	-0.389	0.000	0.000	0.000	0.000
128	B	131	ARG	1	0.837	0.903	25.511	9.592	9.592	0.000	0.000	0.000	0.000
129	B	132	PRO	0	0.036	0.002	21.107	-0.154	-0.154	0.000	0.000	0.000	0.000
130	B	133	LEU	0	-0.008	-0.029	18.696	0.193	0.193	0.000	0.000	0.000	0.000
131	B	134	ARG	1	0.877	0.951	22.813	10.926	10.926	0.000	0.000	0.000	0.000
132	B	135	ALA	0	0.063	0.029	25.909	0.339	0.339	0.000	0.000	0.000	0.000
133	B	136	MET	0	-0.058	-0.010	19.288	-0.259	-0.259	0.000	0.000	0.000	0.000
134	B	137	MET	0	-0.010	0.022	23.143	0.006	0.006	0.000	0.000	0.000	0.000
135	B	138	SER	0	-0.086	-0.033	21.520	-0.902	-0.902	0.000	0.000	0.000	0.000
136	B	139	VAL	0	0.016	-0.004	21.620	0.575	0.575	0.000	0.000	0.000	0.000
137	B	140	SER	0	-0.016	0.003	22.597	-0.356	-0.356	0.000	0.000	0.000	0.000
138	B	141	CYS	0	-0.085	-0.049	22.888	0.158	0.158	0.000	0.000	0.000	0.000
139	B	142	PHE	0	0.011	0.003	25.272	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	143	VAL	0	-0.043	0.005	25.189	0.220	0.220	0.000	0.000	0.000	0.000
141	B	144	ARG	1	0.852	0.908	28.076	10.467	10.467	0.000	0.000	0.000	0.000
142	B	145	MET	0	0.025	0.066	29.605	0.103	0.103	0.000	0.000	0.000	0.000
143	B	146	PRO	0	-0.002	-0.011	31.992	0.279	0.279	0.000	0.000	0.000	0.000
144	B	147	ARG	1	0.930	0.948	31.212	8.814	8.814	0.000	0.000	0.000	0.000
145	B	148	VAL	0	0.032	0.022	25.160	-0.163	-0.163	0.000	0.000	0.000	0.000
146	B	149	GLN	0	-0.039	-0.015	28.484	0.139	0.139	0.000	0.000	0.000	0.000
147	B	150	LEU	0	0.017	0.002	24.172	-0.451	-0.451	0.000	0.000	0.000	0.000
148	B	151	SER	0	0.028	0.012	26.898	0.466	0.466	0.000	0.000	0.000	0.000
149	B	152	PHE	0	-0.009	-0.017	23.527	-0.464	-0.464	0.000	0.000	0.000	0.000
150	B	153	ARG	1	0.963	0.980	26.671	11.034	11.034	0.000	0.000	0.000	0.000
151	B	154	PHE	0	0.057	0.008	25.644	-0.552	-0.552	0.000	0.000	0.000	0.000
152	B	155	MET	0	-0.013	0.004	24.852	0.621	0.621	0.000	0.000	0.000	0.000
153	B	156	GLY	0	0.044	0.019	26.123	-0.275	-0.275	0.000	0.000	0.000	0.000
154	B	157	PRO	0	-0.068	-0.024	25.656	-0.105	-0.105	0.000	0.000	0.000	0.000
155	B	158	ASP	-1	-0.900	-0.946	27.215	-11.052	-11.052	0.000	0.000	0.000	0.000
156	B	159	ASP	-1	-0.740	-0.872	28.760	-9.756	-9.756	0.000	0.000	0.000	0.000
157	B	160	ALA	0	-0.003	-0.008	28.434	-0.439	-0.439	0.000	0.000	0.000	0.000
158	B	161	SER	0	-0.009	-0.017	29.091	-0.091	-0.091	0.000	0.000	0.000	0.000
159	B	162	GLN	0	-0.056	-0.036	25.688	-0.367	-0.367	0.000	0.000	0.000	0.000
160	B	163	THR	0	-0.040	-0.024	23.806	-0.499	-0.499	0.000	0.000	0.000	0.000
161	B	164	GLN	0	0.020	0.015	24.638	-0.345	-0.345	0.000	0.000	0.000	0.000
162	B	165	ARG	1	0.986	0.999	26.272	10.416	10.416	0.000	0.000	0.000	0.000
163	B	166	LEU	0	-0.046	-0.020	20.834	-0.256	-0.256	0.000	0.000	0.000	0.000
164	B	167	LEU	0	-0.039	-0.011	21.252	-0.543	-0.543	0.000	0.000	0.000	0.000
165	B	168	ASP	-1	-0.862	-0.927	23.000	-11.123	-11.123	0.000	0.000	0.000	0.000
166	B	169	ARG	1	0.860	0.918	22.080	12.620	12.620	0.000	0.000	0.000	0.000
167	B	170	ALA	0	-0.052	-0.019	18.844	-0.396	-0.396	0.000	0.000	0.000	0.000
168	B	171	GLU	-1	-0.850	-0.923	20.268	-12.852	-12.852	0.000	0.000	0.000	0.000
169	B	172	MET	0	-0.066	-0.031	22.904	0.328	0.328	0.000	0.000	0.000	0.000
170	B	173	ARG	1	0.812	0.904	17.990	15.285	15.285	0.000	0.000	0.000	0.000
171	B	174	GLN	-1	-0.935	-0.946	19.243	-14.505	-14.505	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:THR)