FMO DATABASE

FMODB ID: JLG39

Calculation Name: 4M4E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BUZ4

Base Structure: X-ray

Registration Date: 2023-09-19

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	159
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1574684.278408
FMO2-HF: Nuclear repulsion	1512856.638095
FMO2-HF: Total energy	-61827.640313
FMO2-MP2: Total energy	-62012.645075

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:298:GLU)

Summations of interaction energy for fragment #1(A:298:GLU)

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.
-61.015	-54.11	0.895	-3.2	-4.599	0.023

Interaction energy analysis for fragmet #1(A:298:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.836 / q_NPA : -0.922

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	300	GLU	-1	-0.920	-0.947	2.352	20.419	25.843	0.407	-2.660	-3.171	0.020
4	A	301	GLU	-1	-0.787	-0.868	2.493	24.915	26.136	0.489	-0.491	-1.219	0.003
5	A	302	LEU	0	-0.045	-0.018	4.680	-4.384	-4.124	-0.001	-0.049	-0.209	0.000
6	A	303	SER	0	-0.078	-0.011	7.113	-4.122	-4.122	0.000	0.000	0.000	0.000
7	A	304	VAL	0	-0.001	-0.009	9.100	-1.262	-1.262	0.000	0.000	0.000	0.000
8	A	305	GLY	0	-0.006	0.006	11.950	-0.155	-0.155	0.000	0.000	0.000	0.000
9	A	306	SER	0	-0.019	-0.017	15.303	-0.322	-0.322	0.000	0.000	0.000	0.000
10	A	307	ASP	-1	-0.923	-0.966	18.224	13.079	13.079	0.000	0.000	0.000	0.000
11	A	308	GLY	0	0.012	0.017	18.207	-0.527	-0.527	0.000	0.000	0.000	0.000
12	A	309	VAL	0	-0.072	-0.031	18.907	-0.211	-0.211	0.000	0.000	0.000	0.000
13	A	310	LEU	0	0.021	0.028	13.389	0.786	0.786	0.000	0.000	0.000	0.000
14	A	311	ILE	0	-0.018	-0.016	16.667	-1.161	-1.161	0.000	0.000	0.000	0.000
15	A	312	TRP	0	0.031	0.011	14.823	0.921	0.921	0.000	0.000	0.000	0.000
16	A	313	LYS	1	0.937	0.972	15.981	-16.390	-16.390	0.000	0.000	0.000	0.000
17	A	314	ILE	0	-0.018	0.010	16.658	0.885	0.885	0.000	0.000	0.000	0.000
18	A	315	GLY	0	0.072	0.033	18.587	-0.810	-0.810	0.000	0.000	0.000	0.000
19	A	316	SER	0	-0.017	-0.011	20.224	0.610	0.610	0.000	0.000	0.000	0.000
20	A	317	TYR	0	0.039	0.014	22.476	-0.244	-0.244	0.000	0.000	0.000	0.000
21	A	318	GLY	0	0.047	0.012	24.412	-0.213	-0.213	0.000	0.000	0.000	0.000
22	A	319	ARG	1	0.819	0.866	19.939	-14.769	-14.769	0.000	0.000	0.000	0.000
23	A	320	ARG	1	0.941	0.962	16.591	-16.927	-16.927	0.000	0.000	0.000	0.000
24	A	321	LEU	0	-0.015	0.003	24.277	-0.176	-0.176	0.000	0.000	0.000	0.000
25	A	322	GLN	0	-0.033	-0.026	27.401	-0.297	-0.297	0.000	0.000	0.000	0.000
26	A	323	GLU	-1	-0.777	-0.852	23.101	13.504	13.504	0.000	0.000	0.000	0.000
27	A	324	ALA	0	0.002	-0.003	25.717	-0.100	-0.100	0.000	0.000	0.000	0.000
28	A	325	LYS	1	0.846	0.912	27.208	-10.151	-10.151	0.000	0.000	0.000	0.000
29	A	326	ALA	0	-0.003	0.024	29.471	-0.311	-0.311	0.000	0.000	0.000	0.000
30	A	327	LYS	1	0.874	0.919	25.925	-11.061	-11.061	0.000	0.000	0.000	0.000
31	A	328	PRO	0	0.041	0.039	27.106	0.476	0.476	0.000	0.000	0.000	0.000
32	A	329	ASN	0	0.020	0.011	23.854	-0.207	-0.207	0.000	0.000	0.000	0.000
33	A	330	LEU	0	-0.057	-0.019	20.906	0.442	0.442	0.000	0.000	0.000	0.000
34	A	331	GLU	-1	-0.814	-0.889	18.864	14.955	14.955	0.000	0.000	0.000	0.000
35	A	332	CYS	0	-0.119	-0.048	17.875	0.651	0.651	0.000	0.000	0.000	0.000
36	A	333	PHE	0	0.050	0.012	13.443	-0.269	-0.269	0.000	0.000	0.000	0.000
37	A	334	SER	0	-0.008	-0.010	12.990	0.366	0.366	0.000	0.000	0.000	0.000
38	A	335	PRO	0	0.015	-0.003	8.748	0.435	0.435	0.000	0.000	0.000	0.000
39	A	336	ALA	0	0.028	0.022	7.747	-2.136	-2.136	0.000	0.000	0.000	0.000
40	A	337	PHE	0	-0.011	-0.009	8.924	1.601	1.601	0.000	0.000	0.000	0.000
41	A	338	TYR	0	-0.027	-0.036	6.863	-1.938	-1.938	0.000	0.000	0.000	0.000
42	A	339	THR	0	0.006	-0.014	11.803	-0.289	-0.289	0.000	0.000	0.000	0.000
43	A	340	HIS	0	0.064	0.037	14.795	-0.538	-0.538	0.000	0.000	0.000	0.000
44	A	341	LYS	1	0.933	0.968	11.062	-19.546	-19.546	0.000	0.000	0.000	0.000
45	A	342	TYR	0	-0.008	-0.003	11.287	1.298	1.298	0.000	0.000	0.000	0.000
46	A	343	GLY	0	0.017	0.006	13.046	-1.048	-1.048	0.000	0.000	0.000	0.000
47	A	344	TYR	0	0.004	-0.023	12.874	0.820	0.820	0.000	0.000	0.000	0.000
48	A	345	LYS	1	0.784	0.880	5.666	-30.199	-30.199	0.000	0.000	0.000	0.000
49	A	346	LEU	0	-0.021	-0.001	11.746	-1.244	-1.244	0.000	0.000	0.000	0.000
50	A	347	GLN	0	0.003	-0.012	11.034	0.684	0.684	0.000	0.000	0.000	0.000
51	A	348	VAL	0	-0.010	0.000	13.905	-1.391	-1.391	0.000	0.000	0.000	0.000
52	A	349	SER	0	-0.025	-0.028	15.919	1.280	1.280	0.000	0.000	0.000	0.000
53	A	350	ALA	0	-0.030	-0.024	18.481	-0.702	-0.702	0.000	0.000	0.000	0.000
54	A	351	PHE	0	0.048	0.036	21.468	0.229	0.229	0.000	0.000	0.000	0.000
55	A	352	LEU	0	-0.009	-0.012	23.022	-0.413	-0.413	0.000	0.000	0.000	0.000
56	A	353	ASN	0	0.032	0.014	26.005	-0.536	-0.536	0.000	0.000	0.000	0.000
57	A	354	GLY	0	0.054	0.048	27.804	-0.381	-0.381	0.000	0.000	0.000	0.000
58	A	355	ASN	0	0.056	0.025	25.795	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	356	GLY	0	0.059	0.037	29.370	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	357	SER	0	0.019	-0.007	31.915	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	358	GLY	0	-0.008	-0.007	31.779	-0.219	-0.219	0.000	0.000	0.000	0.000
62	A	359	GLU	-1	-0.947	-0.967	31.116	9.822	9.822	0.000	0.000	0.000	0.000
63	A	360	GLY	0	-0.021	-0.014	32.046	-0.306	-0.306	0.000	0.000	0.000	0.000
64	A	361	THR	0	-0.078	-0.039	33.719	-0.193	-0.193	0.000	0.000	0.000	0.000
65	A	362	HIS	0	-0.022	-0.024	31.558	-0.224	-0.224	0.000	0.000	0.000	0.000
66	A	363	LEU	0	-0.032	0.002	24.624	0.196	0.196	0.000	0.000	0.000	0.000
67	A	364	SER	0	-0.041	-0.045	26.270	-0.258	-0.258	0.000	0.000	0.000	0.000
68	A	365	LEU	0	-0.033	0.004	22.148	0.605	0.605	0.000	0.000	0.000	0.000
69	A	366	TYR	0	0.020	-0.010	21.290	-0.569	-0.569	0.000	0.000	0.000	0.000
70	A	367	ILE	0	-0.014	-0.003	17.856	0.678	0.678	0.000	0.000	0.000	0.000
71	A	368	ARG	1	0.905	0.962	13.724	-19.391	-19.391	0.000	0.000	0.000	0.000
72	A	369	VAL	0	0.040	0.022	15.505	0.663	0.663	0.000	0.000	0.000	0.000
73	A	370	LEU	0	-0.045	-0.018	10.545	-0.030	-0.030	0.000	0.000	0.000	0.000
74	A	371	PRO	0	0.010	0.005	11.166	-0.440	-0.440	0.000	0.000	0.000	0.000
75	A	372	GLY	0	0.043	0.002	9.251	1.949	1.949	0.000	0.000	0.000	0.000
76	A	373	ALA	0	-0.007	0.004	7.818	-1.173	-1.173	0.000	0.000	0.000	0.000
77	A	374	PHE	0	0.033	0.004	8.864	-0.964	-0.964	0.000	0.000	0.000	0.000
78	A	375	ASP	-1	-0.767	-0.872	13.060	16.845	16.845	0.000	0.000	0.000	0.000
79	A	376	ASN	0	-0.055	-0.049	15.114	-1.277	-1.277	0.000	0.000	0.000	0.000
80	A	377	LEU	0	-0.029	-0.007	15.747	-0.624	-0.624	0.000	0.000	0.000	0.000
81	A	378	LEU	0	-0.043	-0.001	15.416	-0.332	-0.332	0.000	0.000	0.000	0.000
82	A	379	GLU	-1	-0.896	-0.931	19.310	11.295	11.295	0.000	0.000	0.000	0.000
83	A	380	TRP	0	-0.027	0.013	16.307	0.397	0.397	0.000	0.000	0.000	0.000
84	A	381	PRO	0	0.012	-0.018	22.753	-0.370	-0.370	0.000	0.000	0.000	0.000
85	A	382	PHE	0	-0.011	-0.007	19.047	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	383	ALA	0	0.018	0.001	21.811	-0.162	-0.162	0.000	0.000	0.000	0.000
87	A	384	ARG	1	0.879	0.945	20.143	-13.167	-13.167	0.000	0.000	0.000	0.000
88	A	385	ARG	1	0.811	0.908	23.584	-10.079	-10.079	0.000	0.000	0.000	0.000
89	A	386	VAL	0	0.025	0.017	21.605	0.403	0.403	0.000	0.000	0.000	0.000
90	A	387	THR	0	-0.045	-0.024	23.991	-0.538	-0.538	0.000	0.000	0.000	0.000
91	A	388	PHE	0	0.030	0.026	21.232	0.560	0.560	0.000	0.000	0.000	0.000
92	A	389	SER	0	-0.050	-0.031	24.069	-0.523	-0.523	0.000	0.000	0.000	0.000
93	A	390	LEU	0	0.000	0.030	24.340	0.559	0.559	0.000	0.000	0.000	0.000
94	A	391	LEU	0	-0.060	-0.044	23.438	-0.455	-0.455	0.000	0.000	0.000	0.000
95	A	392	ASP	-1	-0.688	-0.840	26.911	9.706	9.706	0.000	0.000	0.000	0.000
96	A	393	GLN	0	-0.095	-0.057	25.297	0.301	0.301	0.000	0.000	0.000	0.000
97	A	394	SER	0	0.002	-0.025	28.879	-0.253	-0.253	0.000	0.000	0.000	0.000
98	A	395	ASP	-1	-0.880	-0.929	31.432	9.893	9.893	0.000	0.000	0.000	0.000
99	A	396	PRO	0	-0.036	-0.038	30.155	-0.242	-0.242	0.000	0.000	0.000	0.000
100	A	397	GLY	0	0.005	0.012	33.124	-0.149	-0.149	0.000	0.000	0.000	0.000
101	A	398	LEU	0	-0.033	-0.012	35.856	-0.259	-0.259	0.000	0.000	0.000	0.000
102	A	399	ALA	0	0.009	0.001	36.687	-0.267	-0.267	0.000	0.000	0.000	0.000
103	A	400	LYS	1	0.957	0.991	33.253	-9.046	-9.046	0.000	0.000	0.000	0.000
104	A	401	PRO	0	0.001	0.010	31.271	-0.157	-0.157	0.000	0.000	0.000	0.000
105	A	402	GLN	0	-0.047	-0.041	33.666	-0.108	-0.108	0.000	0.000	0.000	0.000
106	A	403	HIS	0	0.038	0.037	28.964	0.170	0.170	0.000	0.000	0.000	0.000
107	A	404	VAL	0	0.021	0.021	30.078	-0.271	-0.271	0.000	0.000	0.000	0.000
108	A	405	THR	0	-0.069	-0.068	28.061	0.511	0.511	0.000	0.000	0.000	0.000
109	A	406	GLU	-1	-0.848	-0.906	28.395	9.195	9.195	0.000	0.000	0.000	0.000
110	A	407	THR	0	-0.022	-0.017	27.661	0.598	0.598	0.000	0.000	0.000	0.000
111	A	408	PHE	0	0.019	0.021	23.146	-0.285	-0.285	0.000	0.000	0.000	0.000
112	A	409	HIS	0	0.053	0.014	27.095	0.271	0.271	0.000	0.000	0.000	0.000
113	A	410	PRO	0	-0.026	-0.019	24.166	-0.248	-0.248	0.000	0.000	0.000	0.000
114	A	411	ASP	-1	-0.779	-0.883	26.761	9.098	9.098	0.000	0.000	0.000	0.000
115	A	412	PRO	0	-0.022	-0.011	27.890	0.230	0.230	0.000	0.000	0.000	0.000
116	A	413	ASN	0	-0.100	-0.049	28.961	-0.147	-0.147	0.000	0.000	0.000	0.000
117	A	414	TRP	0	0.005	0.013	27.695	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	415	LYS	1	0.965	0.960	25.451	-9.874	-9.874	0.000	0.000	0.000	0.000
119	A	416	ASN	0	-0.066	-0.047	23.019	0.175	0.175	0.000	0.000	0.000	0.000
120	A	417	PHE	0	0.034	0.019	20.783	0.554	0.554	0.000	0.000	0.000	0.000
121	A	418	GLN	0	-0.021	-0.009	21.857	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	419	LYS	1	0.902	0.966	17.991	-12.845	-12.845	0.000	0.000	0.000	0.000
123	A	420	PRO	0	-0.006	0.008	15.085	-0.400	-0.400	0.000	0.000	0.000	0.000
124	A	421	GLY	0	0.029	0.008	17.543	-0.304	-0.304	0.000	0.000	0.000	0.000
125	A	422	THR	0	-0.037	-0.012	15.534	0.802	0.802	0.000	0.000	0.000	0.000
126	A	432	LEU	0	0.036	0.010	18.801	0.027	0.027	0.000	0.000	0.000	0.000
127	A	433	GLY	0	-0.038	-0.029	21.420	-0.081	-0.081	0.000	0.000	0.000	0.000
128	A	434	PHE	0	-0.010	0.011	22.049	-0.584	-0.584	0.000	0.000	0.000	0.000
129	A	435	GLY	0	0.045	-0.001	23.460	0.610	0.610	0.000	0.000	0.000	0.000
130	A	436	TYR	0	-0.005	0.015	25.559	-0.356	-0.356	0.000	0.000	0.000	0.000
131	A	437	PRO	0	0.063	0.023	27.790	0.226	0.226	0.000	0.000	0.000	0.000
132	A	438	LYS	1	0.930	0.972	29.756	-8.462	-8.462	0.000	0.000	0.000	0.000
133	A	439	PHE	0	-0.017	0.005	27.399	-0.122	-0.122	0.000	0.000	0.000	0.000
134	A	440	ILE	0	0.037	0.014	29.146	-0.168	-0.168	0.000	0.000	0.000	0.000
135	A	441	SER	0	0.004	0.001	31.544	0.141	0.141	0.000	0.000	0.000	0.000
136	A	442	HIS	0	0.042	0.005	30.578	0.119	0.119	0.000	0.000	0.000	0.000
137	A	443	GLN	0	0.015	-0.007	34.172	0.152	0.152	0.000	0.000	0.000	0.000
138	A	444	ASP	-1	-0.823	-0.890	34.851	8.403	8.403	0.000	0.000	0.000	0.000
139	A	445	ILE	0	-0.048	-0.013	28.053	0.100	0.100	0.000	0.000	0.000	0.000
140	A	446	ARG	1	0.926	0.962	30.231	-9.776	-9.776	0.000	0.000	0.000	0.000
141	A	447	LYS	1	0.845	0.935	34.549	-8.305	-8.305	0.000	0.000	0.000	0.000
142	A	448	ARG	1	0.814	0.893	34.019	-8.640	-8.640	0.000	0.000	0.000	0.000
143	A	449	ASN	0	0.019	0.013	30.869	0.013	0.013	0.000	0.000	0.000	0.000
144	A	450	TYR	0	-0.024	-0.007	28.920	0.300	0.300	0.000	0.000	0.000	0.000
145	A	451	VAL	0	-0.059	-0.023	27.009	0.507	0.507	0.000	0.000	0.000	0.000
146	A	452	ARG	1	0.883	0.948	27.000	-11.015	-11.015	0.000	0.000	0.000	0.000
147	A	453	ASP	-1	-0.860	-0.932	25.828	11.735	11.735	0.000	0.000	0.000	0.000
148	A	454	ASP	-1	-0.875	-0.936	25.290	12.694	12.694	0.000	0.000	0.000	0.000
149	A	455	ALA	0	-0.009	-0.018	21.584	0.686	0.686	0.000	0.000	0.000	0.000
150	A	456	VAL	0	-0.003	-0.002	22.213	-0.612	-0.612	0.000	0.000	0.000	0.000
151	A	457	PHE	0	0.007	-0.006	19.329	0.828	0.828	0.000	0.000	0.000	0.000
152	A	458	ILE	0	0.008	0.005	19.511	-0.736	-0.736	0.000	0.000	0.000	0.000
153	A	459	ARG	1	0.952	0.973	19.652	-11.592	-11.592	0.000	0.000	0.000	0.000
154	A	460	ALA	0	-0.006	-0.006	18.334	-0.533	-0.533	0.000	0.000	0.000	0.000
155	A	461	ALA	0	-0.007	-0.002	19.723	0.514	0.514	0.000	0.000	0.000	0.000
156	A	462	VAL	0	-0.003	-0.009	18.595	-0.366	-0.366	0.000	0.000	0.000	0.000
157	A	463	GLU	-1	-0.828	-0.894	21.460	10.527	10.527	0.000	0.000	0.000	0.000
158	A	464	LEU	0	0.004	-0.019	19.345	0.206	0.206	0.000	0.000	0.000	0.000
159	A	465	PRO	0	-0.003	0.014	22.467	-0.450	-0.450	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:298:GLU)