FMO DATABASE

FMODB ID: GV8Y1

Calculation Name: 2ES0-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ES0

Chain ID: A

ChEMBL ID:

UniProt ID: P49758

Base Structure: X-ray

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	129
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-959312.791083
FMO2-HF: Nuclear repulsion	906531.195994
FMO2-HF: Total energy	-52781.595089
FMO2-MP2: Total energy	-52937.859623

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:324:MET)

Summations of interaction energy for fragment #1(A:324: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.
8.681	12.326	1.919	-2.092	-3.473	-0.022

Interaction energy analysis for fragmet #1(A:324:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.883 / q_NPA : 0.933

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	326	SER	0	0.046	0.012	2.488	-7.500	-5.001	1.779	-1.756	-2.523	-0.019
4	A	327	GLN	0	0.114	0.041	3.155	-2.961	-2.102	0.124	-0.291	-0.692	-0.003
7	A	330	VAL	0	0.036	0.018	3.444	1.517	1.804	0.016	-0.045	-0.258	0.000
5	A	328	GLN	0	0.029	0.019	5.596	2.664	2.664	0.000	0.000	0.000	0.000
6	A	329	ARG	1	0.762	0.856	6.706	37.504	37.504	0.000	0.000	0.000	0.000
8	A	331	LYS	1	0.924	0.953	6.901	23.634	23.634	0.000	0.000	0.000	0.000
9	A	332	ARG	1	0.925	0.970	9.863	24.281	24.281	0.000	0.000	0.000	0.000
10	A	333	TRP	0	0.006	-0.012	5.756	-0.190	-0.190	0.000	0.000	0.000	0.000
11	A	334	GLY	0	0.037	0.027	11.765	0.935	0.935	0.000	0.000	0.000	0.000
12	A	335	PHE	0	-0.079	-0.026	13.377	0.975	0.975	0.000	0.000	0.000	0.000
13	A	336	SER	0	0.048	0.007	16.192	0.801	0.801	0.000	0.000	0.000	0.000
14	A	337	PHE	0	0.084	0.039	16.474	-0.916	-0.916	0.000	0.000	0.000	0.000
15	A	338	ASP	-1	-0.814	-0.913	17.395	-14.375	-14.375	0.000	0.000	0.000	0.000
16	A	339	GLU	-1	-0.913	-0.944	14.482	-17.890	-17.890	0.000	0.000	0.000	0.000
17	A	340	ILE	0	-0.047	-0.013	12.556	-1.625	-1.625	0.000	0.000	0.000	0.000
18	A	341	LEU	0	-0.017	0.005	14.244	-0.723	-0.723	0.000	0.000	0.000	0.000
19	A	342	LYS	1	0.824	0.908	16.843	16.420	16.420	0.000	0.000	0.000	0.000
20	A	343	ASP	-1	-0.778	-0.850	10.451	-31.315	-31.315	0.000	0.000	0.000	0.000
21	A	344	GLN	0	0.031	0.006	11.403	0.981	0.981	0.000	0.000	0.000	0.000
22	A	345	VAL	0	-0.007	-0.005	5.794	-0.869	-0.869	0.000	0.000	0.000	0.000
23	A	346	GLY	0	0.013	0.006	9.217	-0.713	-0.713	0.000	0.000	0.000	0.000
24	A	347	ARG	1	0.934	0.955	10.273	19.944	19.944	0.000	0.000	0.000	0.000
25	A	348	ASP	-1	-0.839	-0.904	10.571	-22.732	-22.732	0.000	0.000	0.000	0.000
26	A	349	GLN	0	-0.074	-0.041	6.904	0.321	0.321	0.000	0.000	0.000	0.000
27	A	350	PHE	0	0.025	0.009	10.335	1.103	1.103	0.000	0.000	0.000	0.000
28	A	351	LEU	0	0.019	0.009	13.364	1.006	1.006	0.000	0.000	0.000	0.000
29	A	352	ARG	1	0.854	0.912	10.522	25.538	25.538	0.000	0.000	0.000	0.000
30	A	353	PHE	0	-0.021	0.005	13.077	0.448	0.448	0.000	0.000	0.000	0.000
31	A	354	LEU	0	0.047	0.023	14.781	0.841	0.841	0.000	0.000	0.000	0.000
32	A	355	GLU	-1	-0.964	-0.982	17.018	-16.000	-16.000	0.000	0.000	0.000	0.000
33	A	356	SER	0	-0.110	-0.059	16.673	0.385	0.385	0.000	0.000	0.000	0.000
34	A	357	GLU	-1	-0.958	-0.982	18.380	-13.086	-13.086	0.000	0.000	0.000	0.000
35	A	358	PHE	0	-0.092	-0.045	20.731	0.619	0.619	0.000	0.000	0.000	0.000
36	A	359	SER	0	0.061	0.040	21.877	0.316	0.316	0.000	0.000	0.000	0.000
37	A	360	SER	0	0.024	0.005	20.340	0.078	0.078	0.000	0.000	0.000	0.000
38	A	361	GLU	-1	-0.859	-0.935	21.647	-12.183	-12.183	0.000	0.000	0.000	0.000
39	A	362	ASN	0	-0.003	0.005	23.322	0.403	0.403	0.000	0.000	0.000	0.000
40	A	363	LEU	0	-0.023	-0.016	17.271	0.024	0.024	0.000	0.000	0.000	0.000
41	A	364	ARG	1	0.856	0.916	21.345	12.570	12.570	0.000	0.000	0.000	0.000
42	A	365	PHE	0	0.062	0.043	23.261	0.129	0.129	0.000	0.000	0.000	0.000
43	A	366	TRP	0	0.005	-0.001	20.715	-0.147	-0.147	0.000	0.000	0.000	0.000
44	A	367	LEU	0	-0.038	-0.035	18.799	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	368	ALA	0	0.040	0.031	23.222	0.104	0.104	0.000	0.000	0.000	0.000
46	A	369	VAL	0	0.034	0.014	26.389	0.334	0.334	0.000	0.000	0.000	0.000
47	A	370	GLN	0	-0.027	-0.016	24.023	0.745	0.745	0.000	0.000	0.000	0.000
48	A	371	ASP	-1	-0.853	-0.909	25.045	-11.846	-11.846	0.000	0.000	0.000	0.000
49	A	372	LEU	0	0.039	0.018	26.606	0.240	0.240	0.000	0.000	0.000	0.000
50	A	373	LYS	1	0.841	0.916	28.607	11.109	11.109	0.000	0.000	0.000	0.000
51	A	374	LYS	1	0.827	0.909	24.001	12.539	12.539	0.000	0.000	0.000	0.000
52	A	375	GLN	0	-0.026	0.005	28.403	0.249	0.249	0.000	0.000	0.000	0.000
53	A	376	PRO	0	0.017	0.013	31.928	0.229	0.229	0.000	0.000	0.000	0.000
54	A	377	LEU	0	0.023	0.005	35.119	0.049	0.049	0.000	0.000	0.000	0.000
55	A	378	GLN	0	-0.009	-0.009	37.050	0.217	0.217	0.000	0.000	0.000	0.000
56	A	379	ASP	-1	-0.881	-0.940	34.323	-9.005	-9.005	0.000	0.000	0.000	0.000
57	A	380	VAL	0	-0.035	-0.012	34.780	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	381	ALA	0	0.027	0.008	36.087	-0.057	-0.057	0.000	0.000	0.000	0.000
59	A	382	LYS	1	0.882	0.937	35.114	9.073	9.073	0.000	0.000	0.000	0.000
60	A	383	ARG	1	0.838	0.899	28.009	10.739	10.739	0.000	0.000	0.000	0.000
61	A	384	VAL	0	0.004	-0.004	33.364	-0.200	-0.200	0.000	0.000	0.000	0.000
62	A	385	GLU	-1	-0.826	-0.903	35.668	-8.095	-8.095	0.000	0.000	0.000	0.000
63	A	386	GLU	-1	-0.857	-0.917	32.220	-9.741	-9.741	0.000	0.000	0.000	0.000
64	A	387	ILE	0	-0.028	-0.014	29.963	-0.222	-0.222	0.000	0.000	0.000	0.000
65	A	388	TRP	0	0.024	0.008	32.381	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	389	GLN	0	-0.044	-0.053	35.448	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	390	GLU	-1	-0.834	-0.889	28.350	-10.848	-10.848	0.000	0.000	0.000	0.000
68	A	391	PHE	0	-0.029	-0.030	26.292	-0.241	-0.241	0.000	0.000	0.000	0.000
69	A	392	LEU	0	-0.005	-0.008	31.928	0.037	0.037	0.000	0.000	0.000	0.000
70	A	393	ALA	0	0.010	0.029	35.449	0.264	0.264	0.000	0.000	0.000	0.000
71	A	394	PRO	0	-0.016	-0.031	37.604	-0.122	-0.122	0.000	0.000	0.000	0.000
72	A	395	GLY	0	-0.013	-0.004	37.864	0.087	0.087	0.000	0.000	0.000	0.000
73	A	396	ALA	0	-0.018	0.014	33.698	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	397	PRO	0	-0.046	-0.013	30.710	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	398	SER	0	-0.052	-0.049	27.769	-0.451	-0.451	0.000	0.000	0.000	0.000
76	A	399	ALA	0	-0.012	-0.004	29.526	-0.123	-0.123	0.000	0.000	0.000	0.000
77	A	400	ILE	0	0.015	0.008	28.290	-0.190	-0.190	0.000	0.000	0.000	0.000
78	A	401	ASN	0	-0.069	-0.036	30.384	0.363	0.363	0.000	0.000	0.000	0.000
79	A	402	LEU	0	-0.008	0.001	31.448	-0.256	-0.256	0.000	0.000	0.000	0.000
80	A	403	ASP	-1	-0.813	-0.867	34.075	-8.288	-8.288	0.000	0.000	0.000	0.000
81	A	404	SER	0	0.035	-0.004	36.763	-0.050	-0.050	0.000	0.000	0.000	0.000
82	A	405	HIS	0	0.004	0.014	39.222	0.173	0.173	0.000	0.000	0.000	0.000
83	A	406	SER	0	-0.003	-0.049	35.480	0.013	0.013	0.000	0.000	0.000	0.000
84	A	407	TYR	0	-0.021	0.017	37.066	0.001	0.001	0.000	0.000	0.000	0.000
85	A	408	GLU	-1	-0.890	-0.957	38.499	-7.166	-7.166	0.000	0.000	0.000	0.000
86	A	409	ILE	0	-0.011	0.003	39.665	0.054	0.054	0.000	0.000	0.000	0.000
87	A	410	THR	0	-0.050	-0.037	35.747	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	411	SER	0	-0.010	-0.008	38.896	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	412	GLN	0	-0.002	0.001	41.547	0.013	0.013	0.000	0.000	0.000	0.000
90	A	413	ASN	0	-0.003	-0.006	38.921	0.197	0.197	0.000	0.000	0.000	0.000
91	A	414	VAL	0	-0.037	-0.013	38.523	0.016	0.016	0.000	0.000	0.000	0.000
92	A	415	LYS	1	0.851	0.942	41.277	7.587	7.587	0.000	0.000	0.000	0.000
93	A	416	ASP	-1	-0.839	-0.930	44.992	-6.722	-6.722	0.000	0.000	0.000	0.000
94	A	417	GLY	0	-0.035	-0.006	43.113	0.116	0.116	0.000	0.000	0.000	0.000
95	A	418	GLY	0	0.007	0.003	44.176	0.010	0.010	0.000	0.000	0.000	0.000
96	A	419	ARG	1	0.842	0.924	44.828	6.837	6.837	0.000	0.000	0.000	0.000
97	A	420	TYR	0	0.025	0.019	48.071	0.107	0.107	0.000	0.000	0.000	0.000
98	A	421	THR	0	-0.057	-0.043	45.910	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	422	PHE	0	-0.020	-0.016	47.654	-0.029	-0.029	0.000	0.000	0.000	0.000
100	A	423	GLU	-1	-0.812	-0.891	50.655	-5.899	-5.899	0.000	0.000	0.000	0.000
101	A	424	ASP	-1	-0.895	-0.951	50.394	-6.224	-6.224	0.000	0.000	0.000	0.000
102	A	425	ALA	0	-0.032	-0.018	53.204	0.127	0.127	0.000	0.000	0.000	0.000
103	A	426	GLN	0	-0.048	-0.030	54.924	0.201	0.201	0.000	0.000	0.000	0.000
104	A	427	GLU	-1	-0.776	-0.884	56.398	-5.286	-5.286	0.000	0.000	0.000	0.000
105	A	428	HIS	0	-0.030	-0.015	57.447	0.107	0.107	0.000	0.000	0.000	0.000
106	A	429	ILE	0	0.019	0.002	58.852	0.124	0.124	0.000	0.000	0.000	0.000
107	A	430	TYR	0	0.017	0.015	60.730	0.158	0.158	0.000	0.000	0.000	0.000
108	A	431	LYS	1	0.800	0.880	58.717	5.552	5.552	0.000	0.000	0.000	0.000
109	A	432	LEU	0	0.033	0.032	63.117	0.087	0.087	0.000	0.000	0.000	0.000
110	A	433	MET	0	-0.033	-0.019	63.322	0.110	0.110	0.000	0.000	0.000	0.000
111	A	434	LYS	1	0.893	0.948	65.747	5.011	5.011	0.000	0.000	0.000	0.000
112	A	435	SER	0	-0.042	-0.050	67.875	0.059	0.059	0.000	0.000	0.000	0.000
113	A	436	ASP	-1	-0.867	-0.902	68.793	-4.686	-4.686	0.000	0.000	0.000	0.000
114	A	437	SER	0	-0.062	-0.036	69.176	0.064	0.064	0.000	0.000	0.000	0.000
115	A	438	TYR	0	0.007	0.005	71.017	0.081	0.081	0.000	0.000	0.000	0.000
116	A	439	ALA	0	0.069	0.021	72.751	0.071	0.071	0.000	0.000	0.000	0.000
117	A	440	ARG	1	0.891	0.951	73.945	4.384	4.384	0.000	0.000	0.000	0.000
118	A	441	PHE	0	0.027	0.018	74.683	0.055	0.055	0.000	0.000	0.000	0.000
119	A	442	LEU	0	0.045	0.037	76.624	0.056	0.056	0.000	0.000	0.000	0.000
120	A	443	ARG	1	0.899	0.950	77.317	4.212	4.212	0.000	0.000	0.000	0.000
121	A	444	SER	0	-0.077	-0.034	79.237	0.042	0.042	0.000	0.000	0.000	0.000
122	A	445	ASN	0	0.033	0.006	81.296	0.008	0.008	0.000	0.000	0.000	0.000
123	A	446	ALA	0	0.023	0.016	79.935	0.012	0.012	0.000	0.000	0.000	0.000
124	A	447	TYR	0	-0.023	-0.003	79.212	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	448	GLN	0	-0.016	-0.032	81.370	0.057	0.057	0.000	0.000	0.000	0.000
126	A	449	ASP	-1	-0.904	-0.962	84.914	-3.749	-3.749	0.000	0.000	0.000	0.000
127	A	450	LEU	0	-0.087	-0.037	80.604	0.008	0.008	0.000	0.000	0.000	0.000
128	A	451	LEU	0	-0.071	-0.037	83.540	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	452	LEU	-1	-0.994	-0.969	86.611	-3.599	-3.599	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:324:MET)