FMO DATABASE

FMODB ID: 39RQL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1574193.124813
FMO2-HF: Nuclear repulsion	1512364.811175
FMO2-HF: Total energy	-61828.313638
FMO2-MP2: Total energy	-62013.867597

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.
-62.515	-57.942	0.525	-1.868	-3.23	0.012

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 : -0.834 / q_NPA : -0.917

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	-0.863	-0.918	2.659	17.752	20.875	0.143	-1.343	-1.924	0.011
4	A	301	GLU	-1	-0.801	-0.870	2.474	24.241	25.468	0.383	-0.498	-1.112	0.001
5	A	302	LEU	0	-0.056	-0.025	4.598	-4.243	-4.020	-0.001	-0.027	-0.194	0.000
6	A	303	SER	0	-0.068	-0.026	7.262	-3.466	-3.466	0.000	0.000	0.000	0.000
7	A	304	VAL	0	-0.016	-0.016	9.263	-1.346	-1.346	0.000	0.000	0.000	0.000
8	A	305	GLY	0	-0.012	0.005	12.255	-0.131	-0.131	0.000	0.000	0.000	0.000
9	A	306	SER	0	-0.016	-0.018	15.799	-0.259	-0.259	0.000	0.000	0.000	0.000
10	A	307	ASP	-1	-0.905	-0.948	18.635	13.377	13.377	0.000	0.000	0.000	0.000
11	A	308	GLY	0	0.041	0.031	18.919	-0.606	-0.606	0.000	0.000	0.000	0.000
12	A	309	VAL	0	-0.103	-0.062	19.544	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	310	LEU	0	0.034	0.034	13.742	0.696	0.696	0.000	0.000	0.000	0.000
14	A	311	ILE	0	-0.034	-0.035	17.088	-1.253	-1.253	0.000	0.000	0.000	0.000
15	A	312	TRP	0	0.030	0.023	15.175	0.900	0.900	0.000	0.000	0.000	0.000
16	A	313	LYS	1	0.915	0.967	16.514	-15.611	-15.611	0.000	0.000	0.000	0.000
17	A	314	ILE	0	-0.012	0.007	16.806	0.972	0.972	0.000	0.000	0.000	0.000
18	A	315	GLY	0	0.054	0.016	18.609	-0.878	-0.878	0.000	0.000	0.000	0.000
19	A	316	SER	0	-0.021	-0.003	20.166	0.779	0.779	0.000	0.000	0.000	0.000
20	A	317	TYR	0	0.040	0.016	22.759	-0.253	-0.253	0.000	0.000	0.000	0.000
21	A	318	GLY	0	0.054	0.006	24.538	-0.196	-0.196	0.000	0.000	0.000	0.000
22	A	319	ARG	1	0.817	0.873	20.229	-14.619	-14.619	0.000	0.000	0.000	0.000
23	A	320	ARG	1	0.938	0.953	16.756	-16.827	-16.827	0.000	0.000	0.000	0.000
24	A	321	LEU	0	-0.021	-0.002	24.398	-0.181	-0.181	0.000	0.000	0.000	0.000
25	A	322	GLN	0	-0.024	-0.009	27.670	-0.336	-0.336	0.000	0.000	0.000	0.000
26	A	323	GLU	-1	-0.804	-0.868	23.093	13.513	13.513	0.000	0.000	0.000	0.000
27	A	324	ALA	0	0.025	0.002	25.552	-0.125	-0.125	0.000	0.000	0.000	0.000
28	A	325	LYS	1	0.822	0.905	27.212	-10.141	-10.141	0.000	0.000	0.000	0.000
29	A	326	ALA	0	0.002	0.022	29.642	-0.311	-0.311	0.000	0.000	0.000	0.000
30	A	327	LYS	1	0.846	0.911	25.990	-11.011	-11.011	0.000	0.000	0.000	0.000
31	A	328	PRO	0	0.087	0.045	27.284	0.489	0.489	0.000	0.000	0.000	0.000
32	A	329	ASN	0	-0.007	0.001	24.171	-0.190	-0.190	0.000	0.000	0.000	0.000
33	A	330	LEU	0	-0.040	-0.022	21.318	0.487	0.487	0.000	0.000	0.000	0.000
34	A	331	GLU	-1	-0.839	-0.883	18.885	15.103	15.103	0.000	0.000	0.000	0.000
35	A	332	CYS	0	-0.082	-0.037	18.181	0.702	0.702	0.000	0.000	0.000	0.000
36	A	333	PHE	0	0.042	0.007	13.894	-0.392	-0.392	0.000	0.000	0.000	0.000
37	A	334	SER	0	-0.026	-0.027	13.102	0.032	0.032	0.000	0.000	0.000	0.000
38	A	335	PRO	0	0.040	0.010	9.112	0.735	0.735	0.000	0.000	0.000	0.000
39	A	336	ALA	0	0.024	0.042	8.252	-2.568	-2.568	0.000	0.000	0.000	0.000
40	A	337	PHE	0	-0.015	-0.004	9.206	1.903	1.903	0.000	0.000	0.000	0.000
41	A	338	TYR	0	-0.022	-0.040	6.823	-2.193	-2.193	0.000	0.000	0.000	0.000
42	A	339	THR	0	0.004	-0.010	12.046	-0.292	-0.292	0.000	0.000	0.000	0.000
43	A	340	HIS	0	0.054	0.030	14.909	-0.766	-0.766	0.000	0.000	0.000	0.000
44	A	341	LYS	1	0.925	0.961	10.358	-20.035	-20.035	0.000	0.000	0.000	0.000
45	A	342	TYR	0	0.000	0.004	11.517	1.348	1.348	0.000	0.000	0.000	0.000
46	A	343	GLY	0	0.035	0.011	12.877	-1.143	-1.143	0.000	0.000	0.000	0.000
47	A	344	TYR	0	0.008	-0.027	13.137	0.741	0.741	0.000	0.000	0.000	0.000
48	A	345	LYS	1	0.787	0.892	6.008	-29.729	-29.729	0.000	0.000	0.000	0.000
49	A	346	LEU	0	-0.019	-0.007	11.927	-1.232	-1.232	0.000	0.000	0.000	0.000
50	A	347	GLN	0	0.010	-0.001	11.407	0.642	0.642	0.000	0.000	0.000	0.000
51	A	348	VAL	0	-0.022	-0.002	14.045	-1.419	-1.419	0.000	0.000	0.000	0.000
52	A	349	SER	0	-0.031	-0.046	16.221	1.307	1.307	0.000	0.000	0.000	0.000
53	A	350	ALA	0	-0.025	-0.020	18.819	-0.736	-0.736	0.000	0.000	0.000	0.000
54	A	351	PHE	0	0.052	0.040	21.783	0.317	0.317	0.000	0.000	0.000	0.000
55	A	352	LEU	0	0.008	-0.012	22.925	-0.487	-0.487	0.000	0.000	0.000	0.000
56	A	353	ASN	0	0.016	0.013	26.133	-0.581	-0.581	0.000	0.000	0.000	0.000
57	A	354	GLY	0	0.041	0.034	28.147	-0.409	-0.409	0.000	0.000	0.000	0.000
58	A	355	ASN	0	0.004	0.000	25.826	-0.127	-0.127	0.000	0.000	0.000	0.000
59	A	356	GLY	0	0.068	0.039	29.617	-0.117	-0.117	0.000	0.000	0.000	0.000
60	A	357	SER	0	-0.013	-0.022	32.253	-0.097	-0.097	0.000	0.000	0.000	0.000
61	A	358	GLY	0	-0.008	-0.014	32.812	-0.278	-0.278	0.000	0.000	0.000	0.000
62	A	359	GLU	-1	-0.873	-0.932	31.356	10.036	10.036	0.000	0.000	0.000	0.000
63	A	360	GLY	0	-0.007	0.003	32.509	-0.327	-0.327	0.000	0.000	0.000	0.000
64	A	361	THR	0	-0.064	-0.041	34.021	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	362	HIS	0	-0.031	-0.022	32.093	-0.331	-0.331	0.000	0.000	0.000	0.000
66	A	363	LEU	0	-0.006	0.022	24.901	0.212	0.212	0.000	0.000	0.000	0.000
67	A	364	SER	0	-0.038	-0.031	26.577	-0.290	-0.290	0.000	0.000	0.000	0.000
68	A	365	LEU	0	-0.049	-0.014	22.541	0.562	0.562	0.000	0.000	0.000	0.000
69	A	366	TYR	0	0.016	-0.015	21.680	-0.587	-0.587	0.000	0.000	0.000	0.000
70	A	367	ILE	0	-0.002	0.003	17.934	0.704	0.704	0.000	0.000	0.000	0.000
71	A	368	ARG	1	0.894	0.951	14.000	-19.194	-19.194	0.000	0.000	0.000	0.000
72	A	369	VAL	0	0.044	0.022	15.812	0.822	0.822	0.000	0.000	0.000	0.000
73	A	370	LEU	0	-0.041	-0.020	10.782	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	371	PRO	0	0.011	0.003	11.282	-0.389	-0.389	0.000	0.000	0.000	0.000
75	A	372	GLY	0	0.049	0.006	9.477	1.988	1.988	0.000	0.000	0.000	0.000
76	A	373	ALA	0	-0.022	-0.009	7.745	-1.169	-1.169	0.000	0.000	0.000	0.000
77	A	374	PHE	0	0.021	0.003	9.091	-1.077	-1.077	0.000	0.000	0.000	0.000
78	A	375	ASP	-1	-0.773	-0.874	13.161	16.736	16.736	0.000	0.000	0.000	0.000
79	A	376	ASN	0	-0.040	-0.028	15.409	-1.378	-1.378	0.000	0.000	0.000	0.000
80	A	377	LEU	0	-0.023	-0.001	15.429	-0.560	-0.560	0.000	0.000	0.000	0.000
81	A	378	LEU	0	-0.039	-0.007	15.681	-0.225	-0.225	0.000	0.000	0.000	0.000
82	A	379	GLU	-1	-0.860	-0.904	19.638	11.319	11.319	0.000	0.000	0.000	0.000
83	A	380	TRP	0	-0.012	-0.001	16.690	0.571	0.571	0.000	0.000	0.000	0.000
84	A	381	PRO	0	0.016	0.002	23.297	-0.379	-0.379	0.000	0.000	0.000	0.000
85	A	382	PHE	0	-0.031	-0.010	19.663	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	383	ALA	0	0.031	0.006	22.230	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	384	ARG	1	0.835	0.919	19.921	-13.247	-13.247	0.000	0.000	0.000	0.000
88	A	385	ARG	1	0.808	0.889	24.201	-9.998	-9.998	0.000	0.000	0.000	0.000
89	A	386	VAL	0	0.015	0.014	21.740	0.490	0.490	0.000	0.000	0.000	0.000
90	A	387	THR	0	-0.030	-0.008	24.201	-0.552	-0.552	0.000	0.000	0.000	0.000
91	A	388	PHE	0	0.009	0.026	21.585	0.532	0.532	0.000	0.000	0.000	0.000
92	A	389	SER	0	-0.030	-0.037	24.282	-0.541	-0.541	0.000	0.000	0.000	0.000
93	A	390	LEU	0	-0.024	0.025	24.692	0.614	0.614	0.000	0.000	0.000	0.000
94	A	391	LEU	0	-0.043	-0.037	23.511	-0.519	-0.519	0.000	0.000	0.000	0.000
95	A	392	ASP	-1	-0.720	-0.835	27.031	9.552	9.552	0.000	0.000	0.000	0.000
96	A	393	GLN	0	-0.082	-0.037	25.231	0.314	0.314	0.000	0.000	0.000	0.000
97	A	394	SER	0	-0.010	-0.045	28.912	-0.171	-0.171	0.000	0.000	0.000	0.000
98	A	395	ASP	-1	-0.848	-0.927	31.520	9.757	9.757	0.000	0.000	0.000	0.000
99	A	396	PRO	0	-0.046	-0.034	30.525	-0.242	-0.242	0.000	0.000	0.000	0.000
100	A	397	GLY	0	-0.009	0.007	33.516	-0.145	-0.145	0.000	0.000	0.000	0.000
101	A	398	LEU	0	-0.049	-0.014	36.366	-0.281	-0.281	0.000	0.000	0.000	0.000
102	A	399	ALA	0	0.007	-0.004	36.935	-0.275	-0.275	0.000	0.000	0.000	0.000
103	A	400	LYS	1	0.945	0.977	34.121	-8.950	-8.950	0.000	0.000	0.000	0.000
104	A	401	PRO	0	0.012	0.021	31.398	-0.128	-0.128	0.000	0.000	0.000	0.000
105	A	402	GLN	0	-0.054	-0.036	33.775	-0.085	-0.085	0.000	0.000	0.000	0.000
106	A	403	HIS	0	0.053	0.028	28.999	0.068	0.068	0.000	0.000	0.000	0.000
107	A	404	VAL	0	0.036	0.046	30.684	-0.230	-0.230	0.000	0.000	0.000	0.000
108	A	405	THR	0	-0.055	-0.049	28.287	0.557	0.557	0.000	0.000	0.000	0.000
109	A	406	GLU	-1	-0.838	-0.908	28.588	9.160	9.160	0.000	0.000	0.000	0.000
110	A	407	THR	0	-0.091	-0.068	27.905	0.479	0.479	0.000	0.000	0.000	0.000
111	A	408	PHE	0	0.043	0.022	23.577	-0.293	-0.293	0.000	0.000	0.000	0.000
112	A	409	HIS	0	0.086	0.035	27.674	0.234	0.234	0.000	0.000	0.000	0.000
113	A	410	PRO	0	-0.037	-0.017	24.318	-0.262	-0.262	0.000	0.000	0.000	0.000
114	A	411	ASP	-1	-0.767	-0.858	26.955	9.071	9.071	0.000	0.000	0.000	0.000
115	A	412	PRO	0	-0.002	-0.008	28.086	0.259	0.259	0.000	0.000	0.000	0.000
116	A	413	ASN	0	-0.098	-0.058	29.162	-0.115	-0.115	0.000	0.000	0.000	0.000
117	A	414	TRP	0	-0.034	-0.008	27.982	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	415	LYS	1	0.970	0.959	25.633	-9.841	-9.841	0.000	0.000	0.000	0.000
119	A	416	ASN	0	-0.061	-0.035	23.501	0.218	0.218	0.000	0.000	0.000	0.000
120	A	417	PHE	0	0.053	0.027	21.341	0.559	0.559	0.000	0.000	0.000	0.000
121	A	418	GLN	0	-0.024	-0.010	22.192	0.054	0.054	0.000	0.000	0.000	0.000
122	A	419	LYS	1	0.864	0.931	18.097	-13.035	-13.035	0.000	0.000	0.000	0.000
123	A	420	PRO	0	-0.018	0.000	15.210	-0.387	-0.387	0.000	0.000	0.000	0.000
124	A	421	GLY	0	0.014	0.007	17.692	-0.367	-0.367	0.000	0.000	0.000	0.000
125	A	422	THR	0	-0.028	-0.006	15.790	0.796	0.796	0.000	0.000	0.000	0.000
126	A	432	LEU	0	0.054	0.017	19.107	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	433	GLY	0	-0.056	-0.021	21.457	0.145	0.145	0.000	0.000	0.000	0.000
128	A	434	PHE	0	0.002	0.005	22.280	-0.632	-0.632	0.000	0.000	0.000	0.000
129	A	435	GLY	0	0.030	-0.004	23.572	0.653	0.653	0.000	0.000	0.000	0.000
130	A	436	TYR	0	0.013	0.016	25.870	-0.326	-0.326	0.000	0.000	0.000	0.000
131	A	437	PRO	0	0.059	0.025	28.241	0.238	0.238	0.000	0.000	0.000	0.000
132	A	438	LYS	1	0.904	0.960	30.157	-8.465	-8.465	0.000	0.000	0.000	0.000
133	A	439	PHE	0	-0.015	0.010	27.642	-0.142	-0.142	0.000	0.000	0.000	0.000
134	A	440	ILE	0	0.033	0.012	29.687	-0.112	-0.112	0.000	0.000	0.000	0.000
135	A	441	SER	0	0.012	-0.016	32.123	0.145	0.145	0.000	0.000	0.000	0.000
136	A	442	HIS	0	0.002	-0.008	30.646	0.163	0.163	0.000	0.000	0.000	0.000
137	A	443	GLN	0	0.018	0.001	34.367	0.117	0.117	0.000	0.000	0.000	0.000
138	A	444	ASP	-1	-0.842	-0.879	35.143	8.338	8.338	0.000	0.000	0.000	0.000
139	A	445	ILE	0	-0.034	-0.014	27.951	0.076	0.076	0.000	0.000	0.000	0.000
140	A	446	ARG	1	0.921	0.958	30.481	-9.663	-9.663	0.000	0.000	0.000	0.000
141	A	447	LYS	1	0.843	0.928	34.671	-8.334	-8.334	0.000	0.000	0.000	0.000
142	A	448	ARG	1	0.833	0.893	34.012	-8.569	-8.569	0.000	0.000	0.000	0.000
143	A	449	ASN	0	0.024	0.014	30.834	0.019	0.019	0.000	0.000	0.000	0.000
144	A	450	TYR	0	-0.027	-0.020	29.274	0.303	0.303	0.000	0.000	0.000	0.000
145	A	451	VAL	0	-0.039	-0.008	27.240	0.518	0.518	0.000	0.000	0.000	0.000
146	A	452	ARG	1	0.847	0.915	27.088	-11.129	-11.129	0.000	0.000	0.000	0.000
147	A	453	ASP	-1	-0.856	-0.920	25.793	11.817	11.817	0.000	0.000	0.000	0.000
148	A	454	ASP	-1	-0.832	-0.914	25.117	12.563	12.563	0.000	0.000	0.000	0.000
149	A	455	ALA	0	-0.017	-0.013	21.862	0.688	0.688	0.000	0.000	0.000	0.000
150	A	456	VAL	0	0.023	0.022	22.234	-0.660	-0.660	0.000	0.000	0.000	0.000
151	A	457	PHE	0	0.031	0.000	19.259	0.814	0.814	0.000	0.000	0.000	0.000
152	A	458	ILE	0	0.018	0.010	20.055	-0.807	-0.807	0.000	0.000	0.000	0.000
153	A	459	ARG	1	0.919	0.953	19.956	-11.459	-11.459	0.000	0.000	0.000	0.000
154	A	460	ALA	0	0.009	-0.001	18.573	-0.509	-0.509	0.000	0.000	0.000	0.000
155	A	461	ALA	0	0.004	0.008	19.681	0.644	0.644	0.000	0.000	0.000	0.000
156	A	462	VAL	0	-0.009	-0.005	19.010	-0.342	-0.342	0.000	0.000	0.000	0.000
157	A	463	GLU	-1	-0.818	-0.888	21.973	10.415	10.415	0.000	0.000	0.000	0.000
158	A	464	LEU	0	-0.012	-0.020	19.657	0.378	0.378	0.000	0.000	0.000	0.000
159	A	465	PRO	0	-0.006	0.012	22.957	-0.475	-0.475	0.000	0.000	0.000	0.000

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