FMO DATABASE

FMODB ID: 6Y69Z

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	OptHSide
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	-957661.11421
FMO2-HF: Nuclear repulsion	904879.181111
FMO2-HF: Total energy	-52781.933099
FMO2-MP2: Total energy	-52938.230551

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.
2.212	5.736	0.354	-1.915	-1.963	-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 : 0.046 / q_NPA : 0.029

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	0.016	-0.008	2.841	-2.151	1.135	0.355	-1.904	-1.737	-0.002
4	A	327	GLN	0	0.148	0.048	4.666	0.523	0.761	-0.001	-0.011	-0.226	0.000
5	A	328	GLN	0	-0.008	0.002	6.631	0.315	0.315	0.000	0.000	0.000	0.000
6	A	329	ARG	1	0.818	0.886	6.784	2.294	2.294	0.000	0.000	0.000	0.000
7	A	330	VAL	0	0.052	0.036	5.559	0.143	0.143	0.000	0.000	0.000	0.000
8	A	331	LYS	1	0.905	0.948	8.787	0.726	0.726	0.000	0.000	0.000	0.000
9	A	332	ARG	1	0.921	0.963	11.758	0.937	0.937	0.000	0.000	0.000	0.000
10	A	333	TRP	0	0.006	-0.008	6.754	0.054	0.054	0.000	0.000	0.000	0.000
11	A	334	GLY	0	0.032	0.028	13.675	0.065	0.065	0.000	0.000	0.000	0.000
12	A	335	PHE	0	-0.095	-0.031	15.662	0.025	0.025	0.000	0.000	0.000	0.000
13	A	336	SER	0	0.044	0.001	18.025	0.025	0.025	0.000	0.000	0.000	0.000
14	A	337	PHE	0	0.085	0.040	18.184	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	338	ASP	-1	-0.846	-0.932	18.940	-0.221	-0.221	0.000	0.000	0.000	0.000
16	A	339	GLU	-1	-0.913	-0.943	15.937	-0.497	-0.497	0.000	0.000	0.000	0.000
17	A	340	ILE	0	-0.031	-0.007	13.853	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	341	LEU	0	-0.025	0.002	14.958	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	342	LYS	1	0.827	0.902	17.161	0.407	0.407	0.000	0.000	0.000	0.000
20	A	343	ASP	-1	-0.808	-0.859	10.565	-1.338	-1.338	0.000	0.000	0.000	0.000
21	A	344	GLN	0	0.032	-0.007	11.201	0.131	0.131	0.000	0.000	0.000	0.000
22	A	345	VAL	0	0.017	0.013	5.640	0.006	0.006	0.000	0.000	0.000	0.000
23	A	346	GLY	0	0.022	0.005	9.027	0.152	0.152	0.000	0.000	0.000	0.000
24	A	347	ARG	1	0.910	0.951	10.646	0.473	0.473	0.000	0.000	0.000	0.000
25	A	348	ASP	-1	-0.897	-0.948	10.295	-0.129	-0.129	0.000	0.000	0.000	0.000
26	A	349	GLN	0	-0.087	-0.039	7.991	0.265	0.265	0.000	0.000	0.000	0.000
27	A	350	PHE	0	0.012	-0.006	10.957	0.076	0.076	0.000	0.000	0.000	0.000
28	A	351	LEU	0	0.035	0.019	14.414	0.029	0.029	0.000	0.000	0.000	0.000
29	A	352	ARG	1	0.924	0.966	12.850	-0.364	-0.364	0.000	0.000	0.000	0.000
30	A	353	PHE	0	-0.007	0.004	14.815	0.030	0.030	0.000	0.000	0.000	0.000
31	A	354	LEU	0	0.039	0.016	16.436	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	355	GLU	-1	-0.937	-0.980	17.090	0.205	0.205	0.000	0.000	0.000	0.000
33	A	356	SER	0	-0.123	-0.062	18.229	0.023	0.023	0.000	0.000	0.000	0.000
34	A	357	GLU	-1	-0.975	-0.978	20.233	0.149	0.149	0.000	0.000	0.000	0.000
35	A	358	PHE	0	-0.098	-0.044	22.650	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	359	SER	0	0.078	0.048	22.992	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	360	SER	0	0.005	-0.004	20.443	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	361	GLU	-1	-0.840	-0.926	21.985	0.037	0.037	0.000	0.000	0.000	0.000
39	A	362	ASN	0	-0.025	-0.015	24.215	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	363	LEU	0	-0.020	-0.010	17.243	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	364	ARG	1	0.874	0.932	21.181	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	365	PHE	0	0.047	0.040	22.875	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	366	TRP	0	0.029	0.007	20.450	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	367	LEU	0	-0.047	-0.043	18.405	-0.022	-0.022	0.000	0.000	0.000	0.000
45	A	368	ALA	0	0.016	0.020	22.895	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	369	VAL	0	0.042	0.021	25.917	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	370	GLN	0	-0.036	-0.020	23.637	0.003	0.003	0.000	0.000	0.000	0.000
48	A	371	ASP	-1	-0.856	-0.918	24.516	-0.118	-0.118	0.000	0.000	0.000	0.000
49	A	372	LEU	0	0.028	0.026	26.157	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	373	LYS	1	0.850	0.918	28.269	0.120	0.120	0.000	0.000	0.000	0.000
51	A	374	LYS	1	0.832	0.912	23.457	0.180	0.180	0.000	0.000	0.000	0.000
52	A	375	GLN	0	-0.036	0.000	28.101	0.002	0.002	0.000	0.000	0.000	0.000
53	A	376	PRO	0	0.018	0.017	31.504	0.000	0.000	0.000	0.000	0.000	0.000
54	A	377	LEU	0	0.045	0.010	34.584	0.006	0.006	0.000	0.000	0.000	0.000
55	A	378	GLN	0	-0.061	-0.034	36.152	0.003	0.003	0.000	0.000	0.000	0.000
56	A	379	ASP	-1	-0.866	-0.933	34.046	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	380	VAL	0	-0.019	-0.004	34.743	0.003	0.003	0.000	0.000	0.000	0.000
58	A	381	ALA	0	0.013	0.005	36.000	0.003	0.003	0.000	0.000	0.000	0.000
59	A	382	LYS	1	0.912	0.940	34.344	0.032	0.032	0.000	0.000	0.000	0.000
60	A	383	ARG	1	0.855	0.929	26.480	0.063	0.063	0.000	0.000	0.000	0.000
61	A	384	VAL	0	0.012	-0.008	33.185	0.002	0.002	0.000	0.000	0.000	0.000
62	A	385	GLU	-1	-0.847	-0.914	35.276	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	386	GLU	-1	-0.849	-0.916	31.638	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	387	ILE	0	-0.030	-0.013	29.693	0.005	0.005	0.000	0.000	0.000	0.000
65	A	388	TRP	0	0.030	0.001	32.063	0.004	0.004	0.000	0.000	0.000	0.000
66	A	389	GLN	0	-0.044	-0.046	35.183	0.009	0.009	0.000	0.000	0.000	0.000
67	A	390	GLU	-1	-0.840	-0.897	28.137	0.035	0.035	0.000	0.000	0.000	0.000
68	A	391	PHE	0	-0.032	-0.034	25.947	0.005	0.005	0.000	0.000	0.000	0.000
69	A	392	LEU	0	-0.017	-0.019	31.712	0.001	0.001	0.000	0.000	0.000	0.000
70	A	393	ALA	0	-0.013	0.030	35.277	0.001	0.001	0.000	0.000	0.000	0.000
71	A	394	PRO	0	0.012	-0.020	37.457	0.004	0.004	0.000	0.000	0.000	0.000
72	A	395	GLY	0	-0.031	-0.013	38.060	0.000	0.000	0.000	0.000	0.000	0.000
73	A	396	ALA	0	-0.012	0.015	33.521	0.003	0.003	0.000	0.000	0.000	0.000
74	A	397	PRO	0	-0.054	-0.016	30.565	0.005	0.005	0.000	0.000	0.000	0.000
75	A	398	SER	0	-0.059	-0.047	27.748	0.015	0.015	0.000	0.000	0.000	0.000
76	A	399	ALA	0	-0.016	-0.005	29.601	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	400	ILE	0	0.036	0.019	28.713	0.005	0.005	0.000	0.000	0.000	0.000
78	A	401	ASN	0	-0.068	-0.037	31.235	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	402	LEU	0	-0.011	0.007	32.631	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	403	ASP	-1	-0.809	-0.873	35.229	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	404	SER	0	0.035	-0.007	37.994	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	405	HIS	0	0.011	0.012	40.319	0.001	0.001	0.000	0.000	0.000	0.000
83	A	406	SER	0	0.004	-0.037	36.455	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	407	TYR	0	-0.016	0.017	37.929	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	408	GLU	-1	-0.879	-0.956	39.142	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	409	ILE	0	-0.022	-0.003	39.833	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	410	THR	0	-0.055	-0.042	35.889	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	411	SER	0	0.003	0.002	39.000	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	412	GLN	0	-0.029	-0.022	41.458	0.001	0.001	0.000	0.000	0.000	0.000
90	A	413	ASN	0	0.010	0.013	39.223	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	414	VAL	0	-0.047	-0.022	38.094	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	415	LYS	1	0.844	0.933	40.860	0.014	0.014	0.000	0.000	0.000	0.000
93	A	416	ASP	-1	-0.817	-0.907	44.514	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	417	GLY	0	-0.032	-0.004	42.514	0.000	0.000	0.000	0.000	0.000	0.000
95	A	418	GLY	0	-0.006	-0.006	43.601	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	419	ARG	1	0.845	0.924	44.533	0.024	0.024	0.000	0.000	0.000	0.000
97	A	420	TYR	0	0.042	0.023	47.361	0.001	0.001	0.000	0.000	0.000	0.000
98	A	421	THR	0	-0.041	-0.029	45.742	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	422	PHE	0	-0.044	-0.029	47.366	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	423	GLU	-1	-0.843	-0.917	50.219	-0.030	-0.030	0.000	0.000	0.000	0.000
101	A	424	ASP	-1	-0.895	-0.945	49.977	-0.043	-0.043	0.000	0.000	0.000	0.000
102	A	425	ALA	0	-0.033	-0.026	52.475	0.001	0.001	0.000	0.000	0.000	0.000
103	A	426	GLN	0	-0.015	-0.010	54.302	0.002	0.002	0.000	0.000	0.000	0.000
104	A	427	GLU	-1	-0.767	-0.868	55.933	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	428	HIS	0	-0.030	-0.015	57.020	0.001	0.001	0.000	0.000	0.000	0.000
106	A	429	ILE	0	0.029	0.003	58.326	0.001	0.001	0.000	0.000	0.000	0.000
107	A	430	TYR	0	0.007	0.011	60.247	0.002	0.002	0.000	0.000	0.000	0.000
108	A	431	LYS	1	0.806	0.874	58.674	0.033	0.033	0.000	0.000	0.000	0.000
109	A	432	LEU	0	0.024	0.037	62.701	0.001	0.001	0.000	0.000	0.000	0.000
110	A	433	MET	0	-0.014	-0.003	63.055	0.001	0.001	0.000	0.000	0.000	0.000
111	A	434	LYS	1	0.895	0.949	65.579	0.024	0.024	0.000	0.000	0.000	0.000
112	A	435	SER	0	-0.046	-0.057	67.451	0.001	0.001	0.000	0.000	0.000	0.000
113	A	436	ASP	-1	-0.865	-0.905	68.319	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	437	SER	0	-0.090	-0.053	69.349	0.000	0.000	0.000	0.000	0.000	0.000
115	A	438	TYR	0	0.005	0.010	70.680	0.001	0.001	0.000	0.000	0.000	0.000
116	A	439	ALA	0	0.076	0.018	72.421	0.001	0.001	0.000	0.000	0.000	0.000
117	A	440	ARG	1	0.900	0.949	73.655	0.025	0.025	0.000	0.000	0.000	0.000
118	A	441	PHE	0	0.050	0.028	74.460	0.000	0.000	0.000	0.000	0.000	0.000
119	A	442	LEU	0	0.027	0.046	76.437	0.001	0.001	0.000	0.000	0.000	0.000
120	A	443	ARG	1	0.911	0.957	77.067	0.022	0.022	0.000	0.000	0.000	0.000
121	A	444	SER	0	-0.077	-0.033	78.934	0.000	0.000	0.000	0.000	0.000	0.000
122	A	445	ASN	0	0.006	-0.024	81.025	0.000	0.000	0.000	0.000	0.000	0.000
123	A	446	ALA	0	-0.003	0.012	79.418	0.000	0.000	0.000	0.000	0.000	0.000
124	A	447	TYR	0	-0.013	-0.007	78.725	0.001	0.001	0.000	0.000	0.000	0.000
125	A	448	GLN	0	-0.020	-0.034	81.001	0.001	0.001	0.000	0.000	0.000	0.000
126	A	449	ASP	-1	-0.853	-0.924	84.502	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	450	LEU	0	-0.064	-0.031	80.035	0.001	0.001	0.000	0.000	0.000	0.000
128	A	451	LEU	0	-0.078	-0.029	83.087	0.001	0.001	0.000	0.000	0.000	0.000
129	A	452	LEU	0	-0.045	-0.001	85.995	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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