FMO DATABASE

FMODB ID: ZVY3N

Calculation Name: 2ES0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ES0

Chain ID: A

ChEMBL ID:

UniProt ID: P49758

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	129
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-959321.994229
FMO2-HF: Nuclear repulsion	906539.806992
FMO2-HF: Total energy	-52782.187237
FMO2-MP2: Total energy	-52938.47239

3D Structure

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.
2.383	5.342	0.221	-1.563	-1.618	-0.002

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 : 0 / q_Mulliken : 0.052 / q_NPA : 0.032

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	326	SER	0	0.031	0.006	2.967	-1.791	0.928	0.222	-1.551	-1.391	-0.002
4	A	327	GLN	0	0.123	0.037	4.706	0.481	0.721	-0.001	-0.012	-0.227	0.000
5	A	328	GLN	0	-0.006	0.003	6.738	0.333	0.333	0.000	0.000	0.000	0.000
6	A	329	ARG	1	0.769	0.855	6.680	2.290	2.290	0.000	0.000	0.000	0.000
7	A	330	VAL	0	0.051	0.026	6.001	0.155	0.155	0.000	0.000	0.000	0.000
8	A	331	LYS	1	0.914	0.952	9.158	0.762	0.762	0.000	0.000	0.000	0.000
9	A	332	ARG	1	0.927	0.972	12.035	0.955	0.955	0.000	0.000	0.000	0.000
10	A	333	TRP	0	-0.004	-0.016	6.781	0.062	0.062	0.000	0.000	0.000	0.000
11	A	334	GLY	0	0.036	0.027	13.904	0.074	0.074	0.000	0.000	0.000	0.000
12	A	335	PHE	0	-0.093	-0.033	16.115	0.030	0.030	0.000	0.000	0.000	0.000
13	A	336	SER	0	-0.002	-0.040	18.515	0.019	0.019	0.000	0.000	0.000	0.000
14	A	337	PHE	0	0.081	0.034	18.627	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	338	ASP	-1	-0.784	-0.877	19.068	-0.239	-0.239	0.000	0.000	0.000	0.000
16	A	339	GLU	-1	-0.899	-0.940	16.201	-0.504	-0.504	0.000	0.000	0.000	0.000
17	A	340	ILE	0	-0.038	-0.005	14.323	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	341	LEU	0	-0.028	-0.008	14.972	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	342	LYS	1	0.801	0.888	17.116	0.410	0.410	0.000	0.000	0.000	0.000
20	A	343	ASP	-1	-0.767	-0.835	10.525	-1.398	-1.398	0.000	0.000	0.000	0.000
21	A	344	GLN	0	0.033	0.009	11.140	0.084	0.084	0.000	0.000	0.000	0.000
22	A	345	VAL	0	-0.016	-0.007	5.646	0.015	0.015	0.000	0.000	0.000	0.000
23	A	346	GLY	0	0.021	0.007	8.738	0.116	0.116	0.000	0.000	0.000	0.000
24	A	347	ARG	1	0.866	0.928	10.850	0.460	0.460	0.000	0.000	0.000	0.000
25	A	348	ASP	-1	-0.838	-0.913	11.035	-0.174	-0.174	0.000	0.000	0.000	0.000
26	A	349	GLN	0	-0.050	-0.022	7.533	0.210	0.210	0.000	0.000	0.000	0.000
27	A	350	PHE	0	0.018	0.002	11.208	0.073	0.073	0.000	0.000	0.000	0.000
28	A	351	LEU	0	0.019	0.008	14.695	0.026	0.026	0.000	0.000	0.000	0.000
29	A	352	ARG	1	0.919	0.960	13.058	-0.319	-0.319	0.000	0.000	0.000	0.000
30	A	353	PHE	0	-0.036	-0.013	14.822	0.035	0.035	0.000	0.000	0.000	0.000
31	A	354	LEU	0	0.064	0.023	16.357	0.010	0.010	0.000	0.000	0.000	0.000
32	A	355	GLU	-1	-0.950	-0.978	17.426	0.180	0.180	0.000	0.000	0.000	0.000
33	A	356	SER	0	-0.101	-0.053	17.963	0.033	0.033	0.000	0.000	0.000	0.000
34	A	357	GLU	-1	-0.974	-0.973	20.444	0.136	0.136	0.000	0.000	0.000	0.000
35	A	358	PHE	0	-0.077	-0.037	22.813	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	359	SER	0	0.059	0.036	23.287	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	360	SER	0	0.012	0.003	20.486	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	361	GLU	-1	-0.827	-0.916	22.150	0.027	0.027	0.000	0.000	0.000	0.000
39	A	362	ASN	0	-0.019	-0.015	24.697	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	363	LEU	0	-0.018	-0.007	17.580	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	364	ARG	1	0.829	0.906	21.343	-0.063	-0.063	0.000	0.000	0.000	0.000
42	A	365	PHE	0	0.050	0.037	23.125	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	366	TRP	0	0.015	0.004	20.455	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	367	LEU	0	-0.030	-0.030	18.655	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	368	ALA	0	0.037	0.026	23.077	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	369	VAL	0	0.035	0.017	26.254	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	370	GLN	0	-0.032	-0.015	23.889	0.003	0.003	0.000	0.000	0.000	0.000
48	A	371	ASP	-1	-0.852	-0.903	24.844	-0.117	-0.117	0.000	0.000	0.000	0.000
49	A	372	LEU	0	0.032	0.022	26.422	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	373	LYS	1	0.838	0.913	28.447	0.124	0.124	0.000	0.000	0.000	0.000
51	A	374	LYS	1	0.842	0.917	23.637	0.177	0.177	0.000	0.000	0.000	0.000
52	A	375	GLN	0	-0.054	-0.020	28.004	0.004	0.004	0.000	0.000	0.000	0.000
53	A	376	PRO	0	0.023	0.012	31.496	0.000	0.000	0.000	0.000	0.000	0.000
54	A	377	LEU	0	0.030	0.011	34.584	0.006	0.006	0.000	0.000	0.000	0.000
55	A	378	GLN	0	-0.040	-0.029	36.345	0.003	0.003	0.000	0.000	0.000	0.000
56	A	379	ASP	-1	-0.872	-0.931	34.153	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	380	VAL	0	-0.027	-0.007	34.451	0.004	0.004	0.000	0.000	0.000	0.000
58	A	381	ALA	0	0.024	0.008	35.877	0.003	0.003	0.000	0.000	0.000	0.000
59	A	382	LYS	1	0.890	0.932	34.223	0.034	0.034	0.000	0.000	0.000	0.000
60	A	383	ARG	1	0.826	0.891	26.731	0.062	0.062	0.000	0.000	0.000	0.000
61	A	384	VAL	0	0.011	0.000	33.265	0.001	0.001	0.000	0.000	0.000	0.000
62	A	385	GLU	-1	-0.813	-0.899	35.529	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	386	GLU	-1	-0.850	-0.906	31.786	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	387	ILE	0	-0.027	-0.011	29.872	0.005	0.005	0.000	0.000	0.000	0.000
65	A	388	TRP	0	0.029	0.006	32.241	0.003	0.003	0.000	0.000	0.000	0.000
66	A	389	GLN	0	-0.046	-0.051	35.129	0.009	0.009	0.000	0.000	0.000	0.000
67	A	390	GLU	-1	-0.805	-0.879	27.777	0.033	0.033	0.000	0.000	0.000	0.000
68	A	391	PHE	0	-0.030	-0.028	26.110	0.004	0.004	0.000	0.000	0.000	0.000
69	A	392	LEU	0	-0.009	-0.015	31.792	0.000	0.000	0.000	0.000	0.000	0.000
70	A	393	ALA	0	0.013	0.035	35.441	0.000	0.000	0.000	0.000	0.000	0.000
71	A	394	PRO	0	-0.018	-0.032	37.584	0.004	0.004	0.000	0.000	0.000	0.000
72	A	395	GLY	0	-0.012	0.000	38.056	0.000	0.000	0.000	0.000	0.000	0.000
73	A	396	ALA	0	-0.020	0.011	33.548	0.004	0.004	0.000	0.000	0.000	0.000
74	A	397	PRO	0	-0.051	-0.018	30.737	0.004	0.004	0.000	0.000	0.000	0.000
75	A	398	SER	0	-0.041	-0.043	27.774	0.015	0.015	0.000	0.000	0.000	0.000
76	A	399	ALA	0	-0.022	-0.008	29.630	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	400	ILE	0	0.015	0.012	28.649	0.004	0.004	0.000	0.000	0.000	0.000
78	A	401	ASN	0	-0.070	-0.037	31.161	0.000	0.000	0.000	0.000	0.000	0.000
79	A	402	LEU	0	-0.008	0.001	32.599	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	403	ASP	-1	-0.804	-0.860	35.285	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	404	SER	0	0.035	-0.006	38.373	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	405	HIS	0	0.005	0.017	40.877	0.002	0.002	0.000	0.000	0.000	0.000
83	A	406	SER	0	-0.002	-0.053	36.595	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	407	TYR	0	-0.008	0.023	37.967	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	408	GLU	-1	-0.869	-0.948	39.066	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	409	ILE	0	-0.013	0.006	40.038	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	410	THR	0	-0.038	-0.024	35.729	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	411	SER	0	-0.027	-0.014	38.935	0.000	0.000	0.000	0.000	0.000	0.000
89	A	412	GLN	0	-0.029	-0.032	41.365	0.001	0.001	0.000	0.000	0.000	0.000
90	A	413	ASN	0	-0.050	-0.038	40.055	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	414	VAL	0	-0.033	-0.009	38.099	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	415	LYS	1	0.848	0.949	40.884	0.016	0.016	0.000	0.000	0.000	0.000
93	A	416	ASP	-1	-0.789	-0.891	44.583	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	417	GLY	0	-0.035	-0.005	42.728	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	418	GLY	0	0.012	0.008	43.811	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	419	ARG	1	0.829	0.911	44.594	0.024	0.024	0.000	0.000	0.000	0.000
97	A	420	TYR	0	0.037	0.025	47.770	0.001	0.001	0.000	0.000	0.000	0.000
98	A	421	THR	0	-0.066	-0.048	45.652	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	422	PHE	0	-0.015	-0.013	47.430	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	423	GLU	-1	-0.822	-0.899	50.600	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	424	ASP	-1	-0.899	-0.948	50.381	-0.044	-0.044	0.000	0.000	0.000	0.000
102	A	425	ALA	0	-0.026	-0.018	53.108	0.001	0.001	0.000	0.000	0.000	0.000
103	A	426	GLN	0	-0.054	-0.030	54.793	0.002	0.002	0.000	0.000	0.000	0.000
104	A	427	GLU	-1	-0.764	-0.884	56.328	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	428	HIS	0	-0.039	-0.016	57.340	0.001	0.001	0.000	0.000	0.000	0.000
106	A	429	ILE	0	0.026	0.004	58.703	0.001	0.001	0.000	0.000	0.000	0.000
107	A	430	TYR	0	0.005	0.010	60.603	0.002	0.002	0.000	0.000	0.000	0.000
108	A	431	LYS	1	0.791	0.878	58.814	0.035	0.035	0.000	0.000	0.000	0.000
109	A	432	LEU	0	0.036	0.031	62.918	0.001	0.001	0.000	0.000	0.000	0.000
110	A	433	MET	0	-0.032	-0.017	63.230	0.001	0.001	0.000	0.000	0.000	0.000
111	A	434	LYS	1	0.898	0.953	65.201	0.025	0.025	0.000	0.000	0.000	0.000
112	A	435	SER	0	-0.032	-0.044	67.751	0.001	0.001	0.000	0.000	0.000	0.000
113	A	436	ASP	-1	-0.869	-0.907	68.358	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	437	SER	0	-0.063	-0.036	69.178	0.000	0.000	0.000	0.000	0.000	0.000
115	A	438	TYR	0	0.008	0.006	70.914	0.001	0.001	0.000	0.000	0.000	0.000
116	A	439	ALA	0	0.074	0.029	72.653	0.001	0.001	0.000	0.000	0.000	0.000
117	A	440	ARG	1	0.898	0.963	73.702	0.026	0.026	0.000	0.000	0.000	0.000
118	A	441	PHE	0	0.041	0.022	74.738	0.001	0.001	0.000	0.000	0.000	0.000
119	A	442	LEU	0	0.044	0.035	76.415	0.001	0.001	0.000	0.000	0.000	0.000
120	A	443	ARG	1	0.872	0.926	77.550	0.022	0.022	0.000	0.000	0.000	0.000
121	A	444	SER	0	-0.062	-0.025	79.356	0.000	0.000	0.000	0.000	0.000	0.000
122	A	445	ASN	0	-0.006	-0.030	81.390	0.000	0.000	0.000	0.000	0.000	0.000
123	A	446	ALA	0	-0.008	0.000	79.500	0.000	0.000	0.000	0.000	0.000	0.000
124	A	447	TYR	0	-0.029	-0.001	78.912	0.000	0.000	0.000	0.000	0.000	0.000
125	A	448	GLN	0	0.001	-0.031	81.211	0.001	0.001	0.000	0.000	0.000	0.000
126	A	449	ASP	-1	-0.828	-0.902	84.754	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	450	LEU	0	-0.073	-0.033	80.541	0.001	0.001	0.000	0.000	0.000	0.000
128	A	451	LEU	0	-0.055	-0.016	82.998	0.000	0.000	0.000	0.000	0.000	0.000
129	A	452	LEU	0	-0.069	-0.017	86.331	0.001	0.001	0.000	0.000	0.000	0.000

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