FMO DATABASE

FMODB ID: 2N26R

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	OptH
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	-957014.160387
FMO2-HF: Nuclear repulsion	904232.81662
FMO2-HF: Total energy	-52781.343767
FMO2-MP2: Total energy	-52937.630931

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.
3.204	5.76	0.158	-1.318	-1.396	-0.003

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 : 0.037 / q_NPA : 0.009

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	0.013	-0.003	3.081	-1.327	1.024	0.159	-1.308	-1.202	-0.003
4	A	327	GLN	0	0.159	0.052	4.842	0.552	0.757	-0.001	-0.010	-0.194	0.000
5	A	328	GLN	0	-0.027	-0.007	7.011	0.365	0.365	0.000	0.000	0.000	0.000
6	A	329	ARG	1	0.825	0.899	6.828	1.690	1.690	0.000	0.000	0.000	0.000
7	A	330	VAL	0	0.052	0.039	5.350	0.177	0.177	0.000	0.000	0.000	0.000
8	A	331	LYS	1	0.908	0.955	8.572	0.803	0.803	0.000	0.000	0.000	0.000
9	A	332	ARG	1	0.926	0.960	11.910	0.845	0.845	0.000	0.000	0.000	0.000
10	A	333	TRP	0	0.011	0.010	6.903	0.050	0.050	0.000	0.000	0.000	0.000
11	A	334	GLY	0	0.026	0.023	13.477	0.067	0.067	0.000	0.000	0.000	0.000
12	A	335	PHE	0	-0.090	-0.027	15.475	0.012	0.012	0.000	0.000	0.000	0.000
13	A	336	SER	0	0.035	-0.007	17.816	0.026	0.026	0.000	0.000	0.000	0.000
14	A	337	PHE	0	0.081	0.040	17.993	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	338	ASP	-1	-0.839	-0.929	18.884	-0.101	-0.101	0.000	0.000	0.000	0.000
16	A	339	GLU	-1	-0.961	-0.988	15.699	-0.350	-0.350	0.000	0.000	0.000	0.000
17	A	340	ILE	0	-0.044	-0.013	13.695	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	341	LEU	0	-0.020	0.004	14.936	0.015	0.015	0.000	0.000	0.000	0.000
19	A	342	LYS	1	0.874	0.945	17.037	0.292	0.292	0.000	0.000	0.000	0.000
20	A	343	ASP	-1	-0.797	-0.872	10.600	-0.730	-0.730	0.000	0.000	0.000	0.000
21	A	344	GLN	0	0.032	-0.002	11.157	0.076	0.076	0.000	0.000	0.000	0.000
22	A	345	VAL	0	0.012	0.009	5.597	0.038	0.038	0.000	0.000	0.000	0.000
23	A	346	GLY	0	0.018	-0.002	9.007	0.112	0.112	0.000	0.000	0.000	0.000
24	A	347	ARG	1	0.921	0.953	10.625	0.088	0.088	0.000	0.000	0.000	0.000
25	A	348	ASP	-1	-0.901	-0.947	10.189	0.403	0.403	0.000	0.000	0.000	0.000
26	A	349	GLN	0	-0.088	-0.042	7.863	0.087	0.087	0.000	0.000	0.000	0.000
27	A	350	PHE	0	0.011	-0.004	10.946	0.021	0.021	0.000	0.000	0.000	0.000
28	A	351	LEU	0	0.039	0.018	14.409	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	352	ARG	1	0.936	0.984	12.708	-0.541	-0.541	0.000	0.000	0.000	0.000
30	A	353	PHE	0	-0.003	-0.004	14.813	0.003	0.003	0.000	0.000	0.000	0.000
31	A	354	LEU	0	0.030	0.017	16.430	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	355	GLU	-1	-0.947	-0.984	17.151	0.381	0.381	0.000	0.000	0.000	0.000
33	A	356	SER	0	-0.161	-0.081	18.399	0.002	0.002	0.000	0.000	0.000	0.000
34	A	357	GLU	-1	-0.949	-0.973	20.232	0.166	0.166	0.000	0.000	0.000	0.000
35	A	358	PHE	0	-0.100	-0.043	22.638	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	359	SER	0	0.085	0.051	22.985	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	360	SER	0	-0.008	-0.016	20.563	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	361	GLU	-1	-0.873	-0.949	21.976	0.138	0.138	0.000	0.000	0.000	0.000
39	A	362	ASN	0	0.036	0.024	24.119	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	363	LEU	0	-0.031	-0.015	17.266	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	364	ARG	1	0.926	0.959	21.128	-0.194	-0.194	0.000	0.000	0.000	0.000
42	A	365	PHE	0	0.049	0.044	22.862	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	366	TRP	0	0.027	0.008	20.824	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	367	LEU	0	-0.049	-0.041	18.471	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	368	ALA	0	0.016	0.021	22.878	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	369	VAL	0	0.040	0.019	25.901	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	370	GLN	0	-0.019	-0.006	23.479	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	371	ASP	-1	-0.872	-0.927	24.517	0.041	0.041	0.000	0.000	0.000	0.000
49	A	372	LEU	0	0.027	0.019	26.139	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	373	LYS	1	0.835	0.902	28.131	0.010	0.010	0.000	0.000	0.000	0.000
51	A	374	LYS	1	0.828	0.916	23.780	0.015	0.015	0.000	0.000	0.000	0.000
52	A	375	GLN	0	-0.017	0.015	28.353	0.001	0.001	0.000	0.000	0.000	0.000
53	A	376	PRO	0	0.024	0.018	31.502	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	377	LEU	0	0.050	0.010	34.567	0.004	0.004	0.000	0.000	0.000	0.000
55	A	378	GLN	0	-0.038	-0.023	37.091	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	379	ASP	-1	-0.885	-0.934	33.981	0.039	0.039	0.000	0.000	0.000	0.000
57	A	380	VAL	0	-0.031	-0.012	34.709	0.005	0.005	0.000	0.000	0.000	0.000
58	A	381	ALA	0	0.007	0.001	35.983	0.004	0.004	0.000	0.000	0.000	0.000
59	A	382	LYS	1	0.953	0.979	35.382	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	383	ARG	1	0.913	0.959	26.320	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	384	VAL	0	0.001	-0.015	33.171	0.004	0.004	0.000	0.000	0.000	0.000
62	A	385	GLU	-1	-0.865	-0.916	35.261	0.057	0.057	0.000	0.000	0.000	0.000
63	A	386	GLU	-1	-0.909	-0.972	32.129	0.082	0.082	0.000	0.000	0.000	0.000
64	A	387	ILE	0	-0.035	-0.012	29.737	0.007	0.007	0.000	0.000	0.000	0.000
65	A	388	TRP	0	0.028	0.004	32.050	0.003	0.003	0.000	0.000	0.000	0.000
66	A	389	GLN	0	-0.050	-0.052	35.148	0.006	0.006	0.000	0.000	0.000	0.000
67	A	390	GLU	-1	-0.838	-0.871	28.478	0.137	0.137	0.000	0.000	0.000	0.000
68	A	391	PHE	0	-0.034	-0.036	26.053	0.007	0.007	0.000	0.000	0.000	0.000
69	A	392	LEU	0	-0.009	-0.016	31.700	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	393	ALA	0	-0.022	0.018	35.265	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	394	PRO	0	0.004	-0.022	37.447	0.004	0.004	0.000	0.000	0.000	0.000
72	A	395	GLY	0	-0.027	-0.012	38.053	0.000	0.000	0.000	0.000	0.000	0.000
73	A	396	ALA	0	-0.018	0.013	33.477	0.005	0.005	0.000	0.000	0.000	0.000
74	A	397	PRO	0	-0.056	-0.014	30.504	0.002	0.002	0.000	0.000	0.000	0.000
75	A	398	SER	0	-0.088	-0.092	27.621	0.016	0.016	0.000	0.000	0.000	0.000
76	A	399	ALA	0	-0.017	-0.008	29.593	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	400	ILE	0	0.036	0.024	28.629	0.005	0.005	0.000	0.000	0.000	0.000
78	A	401	ASN	0	-0.065	-0.039	31.223	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	402	LEU	0	-0.026	0.003	32.808	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	403	ASP	-1	-0.801	-0.874	35.214	0.025	0.025	0.000	0.000	0.000	0.000
81	A	404	SER	0	0.017	-0.014	37.978	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	405	HIS	0	0.030	0.023	40.087	0.001	0.001	0.000	0.000	0.000	0.000
83	A	406	SER	0	0.014	-0.032	36.503	0.000	0.000	0.000	0.000	0.000	0.000
84	A	407	TYR	0	-0.004	0.036	37.797	0.000	0.000	0.000	0.000	0.000	0.000
85	A	408	GLU	-1	-0.905	-0.966	39.126	0.032	0.032	0.000	0.000	0.000	0.000
86	A	409	ILE	0	-0.025	-0.005	40.035	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	410	THR	0	-0.063	-0.062	35.954	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	411	SER	0	-0.009	-0.012	38.983	0.002	0.002	0.000	0.000	0.000	0.000
89	A	412	GLN	0	0.014	0.012	41.442	0.000	0.000	0.000	0.000	0.000	0.000
90	A	413	ASN	0	0.024	0.020	38.841	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	414	VAL	0	-0.050	-0.024	38.044	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	415	LYS	1	0.862	0.940	40.844	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	416	ASP	-1	-0.877	-0.936	44.499	0.016	0.016	0.000	0.000	0.000	0.000
94	A	417	GLY	0	-0.038	-0.016	42.498	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	418	GLY	0	-0.006	-0.005	43.584	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	419	ARG	1	0.865	0.941	44.515	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	420	TYR	0	0.049	0.027	47.353	0.000	0.000	0.000	0.000	0.000	0.000
98	A	421	THR	0	-0.045	-0.035	45.780	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	422	PHE	0	-0.053	-0.034	47.346	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	423	GLU	-1	-0.869	-0.921	50.205	0.004	0.004	0.000	0.000	0.000	0.000
101	A	424	ASP	-1	-0.879	-0.942	49.905	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	425	ALA	0	-0.039	-0.027	52.462	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	426	GLN	0	0.004	-0.007	54.280	0.000	0.000	0.000	0.000	0.000	0.000
104	A	427	GLU	-1	-0.851	-0.914	55.915	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	428	HIS	0	-0.030	-0.020	56.997	0.000	0.000	0.000	0.000	0.000	0.000
106	A	429	ILE	0	0.017	0.000	58.228	0.000	0.000	0.000	0.000	0.000	0.000
107	A	430	TYR	0	0.021	0.007	60.227	0.000	0.000	0.000	0.000	0.000	0.000
108	A	431	LYS	1	0.893	0.929	58.920	0.005	0.005	0.000	0.000	0.000	0.000
109	A	432	LEU	0	0.016	0.036	62.732	0.000	0.000	0.000	0.000	0.000	0.000
110	A	433	MET	0	-0.013	-0.005	63.058	0.000	0.000	0.000	0.000	0.000	0.000
111	A	434	LYS	1	0.902	0.960	65.952	0.000	0.000	0.000	0.000	0.000	0.000
112	A	435	SER	0	-0.047	-0.032	67.404	0.000	0.000	0.000	0.000	0.000	0.000
113	A	436	ASP	-1	-0.854	-0.925	68.097	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	437	SER	0	-0.100	-0.057	69.312	0.000	0.000	0.000	0.000	0.000	0.000
115	A	438	TYR	0	0.000	0.006	70.688	0.000	0.000	0.000	0.000	0.000	0.000
116	A	439	ALA	0	0.062	0.014	72.400	0.000	0.000	0.000	0.000	0.000	0.000
117	A	440	ARG	1	0.914	0.951	73.797	0.005	0.005	0.000	0.000	0.000	0.000
118	A	441	PHE	0	0.044	0.028	74.424	0.000	0.000	0.000	0.000	0.000	0.000
119	A	442	LEU	0	0.027	0.049	76.416	0.000	0.000	0.000	0.000	0.000	0.000
120	A	443	ARG	1	0.934	0.977	77.305	0.004	0.004	0.000	0.000	0.000	0.000
121	A	444	SER	0	-0.087	-0.043	78.908	0.000	0.000	0.000	0.000	0.000	0.000
122	A	445	ASN	0	0.049	0.004	81.003	0.000	0.000	0.000	0.000	0.000	0.000
123	A	446	ALA	0	0.016	0.024	79.392	0.000	0.000	0.000	0.000	0.000	0.000
124	A	447	TYR	0	-0.015	-0.009	78.824	0.001	0.001	0.000	0.000	0.000	0.000
125	A	448	GLN	0	-0.031	-0.048	80.981	0.001	0.001	0.000	0.000	0.000	0.000
126	A	449	ASP	-1	-0.889	-0.945	84.482	0.000	0.000	0.000	0.000	0.000	0.000
127	A	450	LEU	0	-0.082	-0.043	79.915	0.000	0.000	0.000	0.000	0.000	0.000
128	A	451	LEU	0	-0.064	-0.026	83.635	0.000	0.000	0.000	0.000	0.000	0.000
129	A	452	LEU	0	-0.052	-0.002	85.976	0.000	0.000	0.000	0.000	0.000	0.000

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