FMO DATABASE

FMODB ID: JL4Q9

Calculation Name: 5EE2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EE2

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H4

Base Structure: X-ray

Registration Date: 2023-06-22

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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-949241.629923
FMO2-HF: Nuclear repulsion	904295.300579
FMO2-HF: Total energy	-44946.329344
FMO2-MP2: Total energy	-45080.663032

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:194:LEU)

Summations of interaction energy for fragment #1(A:194:LEU)

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.
-13.027	-5.454	7.851	-4.464	-10.96	-0.033

Interaction energy analysis for fragmet #1(A:194:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.055 / q_NPA : -0.042

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	196	LYS	1	0.890	0.955	3.592	-3.259	-0.913	-0.017	-1.086	-1.243	-0.001
4	A	197	GLY	0	0.015	0.016	4.410	-0.029	0.099	-0.001	-0.016	-0.112	0.000
5	A	198	LYS	1	0.796	0.912	6.804	-0.089	-0.089	0.000	0.000	0.000	0.000
6	A	199	ILE	0	-0.046	-0.024	3.197	0.060	0.483	0.054	-0.085	-0.393	0.000
7	A	200	THR	0	0.031	0.022	6.893	-0.175	-0.175	0.000	0.000	0.000	0.000
8	A	201	TYR	0	-0.003	-0.012	4.087	-0.279	-0.067	0.000	-0.020	-0.192	0.000
9	A	202	GLN	0	0.032	0.017	10.392	0.007	0.007	0.000	0.000	0.000	0.000
10	A	203	VAL	0	-0.038	-0.029	12.312	0.006	0.006	0.000	0.000	0.000	0.000
11	A	204	TRP	0	0.019	0.012	14.944	0.016	0.016	0.000	0.000	0.000	0.000
12	A	205	GLY	0	0.011	0.001	17.164	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	206	ILE	0	0.001	0.000	19.208	0.021	0.021	0.000	0.000	0.000	0.000
14	A	207	ARG	1	0.778	0.897	21.799	0.154	0.154	0.000	0.000	0.000	0.000
15	A	208	VAL	0	0.021	0.016	24.712	0.009	0.009	0.000	0.000	0.000	0.000
16	A	209	ARG	1	0.831	0.897	27.883	0.112	0.112	0.000	0.000	0.000	0.000
17	A	210	ASN	0	-0.001	-0.006	31.144	0.003	0.003	0.000	0.000	0.000	0.000
18	A	211	GLY	0	0.006	0.004	32.712	0.004	0.004	0.000	0.000	0.000	0.000
19	A	212	GLN	0	0.011	0.018	30.642	0.006	0.006	0.000	0.000	0.000	0.000
20	A	213	PHE	0	0.001	-0.004	24.904	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	214	VAL	0	0.011	0.012	26.319	0.006	0.006	0.000	0.000	0.000	0.000
22	A	215	THR	0	0.061	0.019	22.257	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	216	SER	0	-0.015	0.002	20.754	0.004	0.004	0.000	0.000	0.000	0.000
24	A	217	SER	0	-0.051	-0.014	21.637	0.024	0.024	0.000	0.000	0.000	0.000
25	A	235	VAL	0	-0.031	-0.025	23.243	0.000	0.000	0.000	0.000	0.000	0.000
26	A	236	LEU	0	-0.002	0.008	18.210	0.003	0.003	0.000	0.000	0.000	0.000
27	A	237	SER	0	0.028	0.032	17.695	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	238	PHE	0	-0.004	0.000	14.156	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	239	ILE	0	-0.005	-0.005	10.119	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	240	THR	0	-0.011	0.000	9.617	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	241	ALA	0	0.015	0.006	5.576	0.051	0.051	0.000	0.000	0.000	0.000
32	A	242	ASN	0	-0.048	-0.046	7.079	-0.135	-0.135	0.000	0.000	0.000	0.000
33	A	243	PHE	0	0.024	-0.019	2.748	-5.066	-2.195	3.748	-2.005	-4.615	-0.029
34	A	244	ASN	0	-0.018	-0.002	5.522	0.088	0.088	0.000	0.000	0.000	0.000
35	A	245	SER	0	-0.043	-0.034	8.925	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	246	ASN	0	-0.067	-0.029	6.877	-0.218	-0.218	0.000	0.000	0.000	0.000
37	A	247	THR	0	0.021	0.017	8.674	0.218	0.218	0.000	0.000	0.000	0.000
38	A	248	LEU	0	0.006	-0.011	7.809	-0.220	-0.220	0.000	0.000	0.000	0.000
39	A	249	ALA	0	-0.031	-0.012	10.987	0.118	0.118	0.000	0.000	0.000	0.000
40	A	250	GLY	0	0.011	-0.007	13.325	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	251	LYS	1	0.860	0.937	15.598	0.223	0.223	0.000	0.000	0.000	0.000
42	A	252	ILE	0	-0.037	-0.013	16.290	0.004	0.004	0.000	0.000	0.000	0.000
43	A	253	LEU	0	0.027	0.014	19.293	0.012	0.012	0.000	0.000	0.000	0.000
44	A	254	GLY	0	0.042	0.012	22.656	0.004	0.004	0.000	0.000	0.000	0.000
45	A	255	ASN	0	-0.028	-0.021	25.287	0.006	0.006	0.000	0.000	0.000	0.000
46	A	256	SER	0	-0.008	-0.006	28.705	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	257	ASP	-1	-0.906	-0.938	29.949	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	258	TYR	0	-0.047	-0.047	20.761	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	259	GLY	0	0.015	0.008	26.915	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	260	PRO	0	-0.016	-0.029	26.689	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	261	ASP	-1	-0.739	-0.842	23.358	-0.176	-0.176	0.000	0.000	0.000	0.000
52	A	262	VAL	0	-0.065	-0.018	19.018	0.003	0.003	0.000	0.000	0.000	0.000
53	A	263	ASP	-1	-0.879	-0.926	19.623	-0.298	-0.298	0.000	0.000	0.000	0.000
54	A	264	ILE	0	0.021	0.000	13.933	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	265	GLN	0	-0.011	-0.012	16.676	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	266	ASN	0	-0.051	-0.021	15.739	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	267	ALA	0	0.025	0.022	12.287	0.029	0.029	0.000	0.000	0.000	0.000
58	A	268	THR	0	-0.010	-0.017	11.574	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	269	ILE	0	-0.027	-0.003	4.853	0.011	0.011	0.000	0.000	0.000	0.000
60	A	270	THR	0	0.009	-0.003	7.561	0.154	0.154	0.000	0.000	0.000	0.000
61	A	271	GLY	0	0.036	0.028	4.547	0.186	0.279	-0.001	-0.013	-0.078	0.000
62	A	272	PRO	0	-0.034	-0.020	2.426	-1.823	-0.795	0.805	-0.639	-1.194	0.001
63	A	273	THR	0	-0.030	-0.017	3.332	0.494	0.257	0.010	0.425	-0.197	0.000
64	A	274	PHE	0	0.042	0.005	6.348	-0.320	-0.320	0.000	0.000	0.000	0.000
65	A	275	SER	0	-0.013	0.000	8.579	0.177	0.177	0.000	0.000	0.000	0.000
66	A	276	GLY	0	0.049	0.024	12.317	-0.070	-0.070	0.000	0.000	0.000	0.000
67	A	277	ASP	-1	-0.813	-0.872	15.414	-0.268	-0.268	0.000	0.000	0.000	0.000
68	A	278	ALA	0	-0.002	0.005	17.699	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	279	THR	0	-0.005	-0.002	19.551	0.031	0.031	0.000	0.000	0.000	0.000
70	A	280	SER	0	0.003	-0.022	22.595	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	281	GLY	0	0.036	0.017	24.813	0.008	0.008	0.000	0.000	0.000	0.000
72	A	282	GLY	0	-0.022	-0.008	28.025	0.009	0.009	0.000	0.000	0.000	0.000
73	A	283	LYS	1	0.853	0.945	26.908	0.129	0.129	0.000	0.000	0.000	0.000
74	A	284	SER	0	0.044	0.010	23.962	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	285	GLY	0	-0.004	-0.008	21.441	0.017	0.017	0.000	0.000	0.000	0.000
76	A	286	LYS	1	0.816	0.886	18.804	0.265	0.265	0.000	0.000	0.000	0.000
77	A	287	LEU	0	-0.014	-0.014	12.299	0.017	0.017	0.000	0.000	0.000	0.000
78	A	288	GLU	-1	-0.849	-0.927	12.749	-0.315	-0.315	0.000	0.000	0.000	0.000
79	A	289	GLY	0	0.015	0.003	10.117	0.061	0.061	0.000	0.000	0.000	0.000
80	A	290	LYS	1	0.828	0.929	5.477	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	291	PHE	0	0.047	0.025	2.373	-1.367	-1.182	3.251	-0.976	-2.459	-0.004
82	A	292	PHE	0	0.011	0.000	4.056	0.009	0.294	0.003	-0.025	-0.262	0.000
83	A	302	GLU	-1	-0.963	-0.988	9.617	0.090	0.090	0.000	0.000	0.000	0.000
84	A	303	VAL	0	-0.033	-0.016	3.902	-0.061	0.090	0.000	-0.020	-0.132	0.000
85	A	304	SER	0	0.054	0.016	6.333	-0.089	-0.089	0.000	0.000	0.000	0.000
86	A	305	ILE	0	-0.047	-0.004	5.967	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	306	GLY	0	0.027	0.006	7.932	0.107	0.107	0.000	0.000	0.000	0.000
88	A	307	GLY	0	-0.003	-0.005	10.055	-0.079	-0.079	0.000	0.000	0.000	0.000
89	A	308	LYS	1	0.831	0.925	12.630	0.310	0.310	0.000	0.000	0.000	0.000
90	A	309	ILE	0	-0.004	-0.009	15.819	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	310	THR	0	-0.024	0.001	18.325	0.024	0.024	0.000	0.000	0.000	0.000
92	A	311	PHE	0	0.008	-0.006	21.435	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	312	ASP	-1	-0.854	-0.930	24.598	-0.156	-0.156	0.000	0.000	0.000	0.000
94	A	313	GLY	0	-0.015	0.000	27.185	0.010	0.010	0.000	0.000	0.000	0.000
95	A	314	ASP	-1	-0.880	-0.936	28.304	-0.110	-0.110	0.000	0.000	0.000	0.000
96	A	315	ARG	1	0.912	0.948	24.311	0.150	0.150	0.000	0.000	0.000	0.000
97	A	316	SER	0	-0.060	-0.029	26.848	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	317	LEU	0	0.009	0.008	25.201	0.001	0.001	0.000	0.000	0.000	0.000
99	A	318	ASP	-1	-0.750	-0.856	22.590	-0.186	-0.186	0.000	0.000	0.000	0.000
100	A	319	THR	0	-0.077	-0.038	18.697	0.009	0.009	0.000	0.000	0.000	0.000
101	A	320	VAL	0	0.015	0.008	16.178	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	321	PHE	0	-0.009	-0.012	11.308	0.015	0.015	0.000	0.000	0.000	0.000
103	A	322	GLY	0	0.040	0.014	12.460	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	323	GLY	0	0.026	0.007	11.709	0.009	0.009	0.000	0.000	0.000	0.000
105	A	324	VAL	0	0.010	0.012	9.781	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	325	SER	0	-0.058	-0.031	7.350	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	326	TYR	0	-0.015	-0.013	9.356	0.064	0.064	0.000	0.000	0.000	0.000
108	A	327	GLU	-1	-0.787	-0.894	11.002	0.078	0.078	0.000	0.000	0.000	0.000
109	A	328	LYS	1	0.931	0.971	5.543	-0.889	-0.889	0.000	0.000	0.000	0.000
110	A	329	LYS	1	0.834	0.905	8.910	0.054	0.054	0.000	0.000	0.000	0.000
111	A	330	LEU	0	0.015	0.012	4.576	-0.173	-0.085	-0.001	-0.004	-0.083	0.000
112	A	331	ASP	-1	-0.815	-0.921	7.432	0.845	0.845	0.000	0.000	0.000	0.000
113	A	332	ASP	-1	-0.839	-0.893	9.973	-0.338	-0.338	0.000	0.000	0.000	0.000
114	A	333	THR	0	0.018	0.013	10.116	-0.075	-0.075	0.000	0.000	0.000	0.000
115	A	334	SER	0	-0.067	-0.041	12.678	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	335	GLN	0	0.068	0.021	12.316	-0.128	-0.128	0.000	0.000	0.000	0.000
117	A	336	ASP	-1	-0.820	-0.884	13.420	-0.474	-0.474	0.000	0.000	0.000	0.000
118	A	337	THR	0	0.019	0.006	11.372	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	338	ASN	0	-0.014	0.000	13.410	0.028	0.028	0.000	0.000	0.000	0.000
120	A	339	HIS	0	0.020	0.022	13.643	-0.068	-0.068	0.000	0.000	0.000	0.000
121	A	340	LEU	0	-0.025	-0.010	10.404	0.054	0.054	0.000	0.000	0.000	0.000
122	A	341	THR	0	0.011	0.008	14.346	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:194:LEU)