FMO DATABASE

FMODB ID: 66MJZ

Calculation Name: 3BQE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BQE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JWM8

Base Structure: X-ray

Registration Date: 2023-06-20

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1808775.264527
FMO2-HF: Nuclear repulsion	1741819.118674
FMO2-HF: Total energy	-66956.145852
FMO2-MP2: Total energy	-67153.876305

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:196:MET)

Summations of interaction energy for fragment #1(A:196: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.
-18.559	-10.938	9.237	-5.69	-11.165	-0.044

Interaction energy analysis for fragmet #1(A:196:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.001

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	198	THR	0	-0.007	-0.005	2.464	-3.417	-0.070	2.198	-2.110	-3.435	-0.007
4	A	199	ARG	1	0.851	0.918	4.305	0.663	0.754	0.000	-0.035	-0.055	0.000
5	A	200	THR	0	-0.008	-0.001	7.967	0.491	0.491	0.000	0.000	0.000	0.000
6	A	201	ILE	0	-0.057	-0.007	10.749	-0.133	-0.133	0.000	0.000	0.000	0.000
7	A	202	TYR	0	0.032	0.020	14.152	0.101	0.101	0.000	0.000	0.000	0.000
8	A	203	LEU	0	-0.015	-0.005	15.970	-0.045	-0.045	0.000	0.000	0.000	0.000
9	A	204	ALA	0	0.046	0.041	19.230	0.028	0.028	0.000	0.000	0.000	0.000
10	A	205	GLY	0	0.055	-0.007	22.762	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	206	GLY	0	0.010	0.019	24.136	0.004	0.004	0.000	0.000	0.000	0.000
12	A	207	CYS	0	-0.016	0.009	25.213	0.011	0.011	0.000	0.000	0.000	0.000
13	A	208	PHE	0	-0.014	-0.015	21.217	0.009	0.009	0.000	0.000	0.000	0.000
14	A	209	TRP	0	0.047	0.004	20.893	0.013	0.013	0.000	0.000	0.000	0.000
15	A	210	GLY	0	0.038	0.014	20.881	0.015	0.015	0.000	0.000	0.000	0.000
16	A	211	LEU	0	-0.036	-0.021	18.576	0.001	0.001	0.000	0.000	0.000	0.000
17	A	212	GLU	-1	-0.800	-0.883	16.597	0.311	0.311	0.000	0.000	0.000	0.000
18	A	213	ALA	0	0.023	0.011	15.636	0.040	0.040	0.000	0.000	0.000	0.000
19	A	214	TYR	0	-0.091	-0.061	16.308	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	215	PHE	0	0.022	-0.012	12.785	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	216	GLN	0	-0.042	-0.035	11.459	0.007	0.007	0.000	0.000	0.000	0.000
22	A	217	ARG	1	0.787	0.881	11.544	-0.133	-0.133	0.000	0.000	0.000	0.000
23	A	218	ILE	0	-0.029	0.003	10.364	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	219	ASP	-1	-0.805	-0.896	6.419	-0.367	-0.367	0.000	0.000	0.000	0.000
25	A	220	GLY	0	0.023	0.006	5.134	-0.230	-0.230	0.000	0.000	0.000	0.000
26	A	221	VAL	0	-0.039	-0.021	6.115	0.683	0.683	0.000	0.000	0.000	0.000
27	A	222	VAL	0	-0.067	-0.033	2.945	0.409	-0.484	3.468	-0.531	-2.044	-0.001
28	A	223	ASP	-1	-0.809	-0.907	5.755	0.568	0.568	0.000	0.000	0.000	0.000
29	A	224	ALA	0	-0.046	-0.022	9.210	-0.117	-0.117	0.000	0.000	0.000	0.000
30	A	225	VAL	0	-0.002	0.026	12.654	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	226	SER	0	0.031	-0.007	15.667	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	227	GLY	0	0.017	0.002	19.322	0.010	0.010	0.000	0.000	0.000	0.000
33	A	228	TYR	0	-0.026	-0.037	21.493	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	229	ALA	0	0.003	-0.002	21.938	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	230	ASN	0	-0.035	-0.041	23.946	0.001	0.001	0.000	0.000	0.000	0.000
36	A	231	GLY	0	0.038	0.025	26.227	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	232	ASN	0	-0.052	-0.025	29.514	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	233	THR	0	-0.033	-0.018	31.387	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	234	LYS	1	0.955	0.965	29.139	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	235	ASN	0	-0.037	-0.019	27.833	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	236	PRO	0	-0.027	0.014	27.622	0.001	0.001	0.000	0.000	0.000	0.000
42	A	237	SER	0	0.026	-0.011	28.576	0.009	0.009	0.000	0.000	0.000	0.000
43	A	238	TYR	0	-0.017	-0.027	27.488	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	239	GLU	-1	-0.870	-0.942	29.914	0.079	0.079	0.000	0.000	0.000	0.000
45	A	240	ASP	-1	-0.865	-0.909	32.653	0.050	0.050	0.000	0.000	0.000	0.000
46	A	241	VAL	0	-0.020	-0.011	28.379	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	242	SER	0	-0.055	-0.027	31.690	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	243	TYR	0	-0.063	-0.034	33.480	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	244	ARG	1	0.837	0.921	35.916	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	245	HIS	0	-0.009	0.000	35.259	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	246	THR	0	0.000	-0.016	30.971	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	247	GLY	0	0.002	0.003	32.438	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	248	HIS	0	0.025	0.042	26.647	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	249	ALA	0	-0.015	0.007	25.389	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	250	GLU	-1	-0.771	-0.857	24.698	0.107	0.107	0.000	0.000	0.000	0.000
56	A	251	THR	0	-0.058	-0.057	19.422	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	252	VAL	0	0.030	0.008	15.302	0.017	0.017	0.000	0.000	0.000	0.000
58	A	253	LYS	1	0.858	0.921	11.918	-0.594	-0.594	0.000	0.000	0.000	0.000
59	A	254	VAL	0	-0.003	0.005	10.882	0.117	0.117	0.000	0.000	0.000	0.000
60	A	255	THR	0	0.001	-0.024	6.723	-0.221	-0.221	0.000	0.000	0.000	0.000
61	A	256	TYR	0	-0.026	-0.021	6.292	0.333	0.333	0.000	0.000	0.000	0.000
62	A	257	ASP	-1	-0.746	-0.905	2.456	-11.625	-8.310	3.290	-2.429	-4.175	-0.029
63	A	258	ALA	0	-0.055	-0.036	3.864	-0.518	-0.660	0.021	0.374	-0.253	0.001
64	A	259	ASP	-1	-0.854	-0.896	2.954	-7.652	-5.991	0.260	-0.938	-0.982	-0.008
65	A	260	LYS	1	0.762	0.875	3.708	1.770	2.012	0.000	-0.021	-0.221	0.000
66	A	261	LEU	0	-0.075	-0.029	7.183	0.305	0.305	0.000	0.000	0.000	0.000
67	A	262	SER	0	-0.030	-0.038	9.104	-0.075	-0.075	0.000	0.000	0.000	0.000
68	A	263	LEU	0	0.024	-0.002	11.840	0.096	0.096	0.000	0.000	0.000	0.000
69	A	264	ASP	-1	-0.797	-0.898	13.505	-0.226	-0.226	0.000	0.000	0.000	0.000
70	A	265	ASP	-1	-0.771	-0.845	12.761	-0.358	-0.358	0.000	0.000	0.000	0.000
71	A	266	ILE	0	0.038	0.028	10.333	0.051	0.051	0.000	0.000	0.000	0.000
72	A	267	LEU	0	-0.013	-0.005	14.389	0.037	0.037	0.000	0.000	0.000	0.000
73	A	268	GLN	0	-0.028	-0.019	17.950	0.006	0.006	0.000	0.000	0.000	0.000
74	A	269	TYR	0	-0.002	0.000	13.223	0.005	0.005	0.000	0.000	0.000	0.000
75	A	270	PHE	0	0.035	0.030	17.768	0.020	0.020	0.000	0.000	0.000	0.000
76	A	271	PHE	0	-0.015	-0.031	19.483	0.005	0.005	0.000	0.000	0.000	0.000
77	A	272	ARG	1	0.749	0.877	18.201	0.037	0.037	0.000	0.000	0.000	0.000
78	A	273	VAL	0	-0.063	-0.038	20.635	0.003	0.003	0.000	0.000	0.000	0.000
79	A	274	VAL	0	-0.004	0.034	23.198	0.006	0.006	0.000	0.000	0.000	0.000
80	A	275	ASP	-1	-0.775	-0.865	24.970	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	276	PRO	0	-0.005	-0.014	26.677	0.001	0.001	0.000	0.000	0.000	0.000
82	A	277	THR	0	-0.050	-0.053	28.403	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	278	SER	0	-0.019	-0.013	31.608	0.000	0.000	0.000	0.000	0.000	0.000
84	A	279	LEU	0	0.025	0.019	32.286	0.004	0.004	0.000	0.000	0.000	0.000
85	A	280	ASN	0	-0.022	-0.025	32.494	0.004	0.004	0.000	0.000	0.000	0.000
86	A	281	LYS	1	0.885	0.934	32.251	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	282	GLN	0	0.052	0.043	27.250	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	283	GLY	0	0.027	0.013	30.628	0.005	0.005	0.000	0.000	0.000	0.000
89	A	284	ASN	0	-0.031	-0.022	33.410	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	285	ASP	-1	-0.772	-0.838	29.354	0.066	0.066	0.000	0.000	0.000	0.000
91	A	286	THR	0	-0.043	-0.042	32.576	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	287	GLY	0	0.028	0.012	34.197	0.002	0.002	0.000	0.000	0.000	0.000
93	A	288	THR	0	-0.023	-0.019	32.724	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	289	GLN	0	0.064	0.046	29.212	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	290	TYR	0	-0.042	-0.032	28.053	0.003	0.003	0.000	0.000	0.000	0.000
96	A	291	ARG	1	0.766	0.861	28.182	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	292	SER	0	0.015	0.013	25.752	0.005	0.005	0.000	0.000	0.000	0.000
98	A	293	GLY	0	-0.039	-0.037	24.187	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	294	VAL	0	-0.023	-0.005	18.666	0.012	0.012	0.000	0.000	0.000	0.000
100	A	295	TYR	0	-0.062	-0.050	19.857	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	296	TYR	0	0.005	-0.002	17.277	0.014	0.014	0.000	0.000	0.000	0.000
102	A	297	THR	0	-0.004	-0.018	14.951	0.037	0.037	0.000	0.000	0.000	0.000
103	A	298	ASP	-1	-0.844	-0.904	15.726	-0.463	-0.463	0.000	0.000	0.000	0.000
104	A	299	PRO	0	-0.039	-0.031	17.629	0.026	0.026	0.000	0.000	0.000	0.000
105	A	300	ALA	0	-0.006	-0.003	18.030	0.028	0.028	0.000	0.000	0.000	0.000
106	A	301	GLU	-1	-0.742	-0.872	14.132	-0.324	-0.324	0.000	0.000	0.000	0.000
107	A	302	LYS	1	0.910	0.981	18.272	0.150	0.150	0.000	0.000	0.000	0.000
108	A	303	ALA	0	0.018	-0.001	21.846	0.023	0.023	0.000	0.000	0.000	0.000
109	A	304	VAL	0	0.007	0.012	16.854	0.016	0.016	0.000	0.000	0.000	0.000
110	A	305	ILE	0	0.050	0.026	18.556	0.018	0.018	0.000	0.000	0.000	0.000
111	A	306	ALA	0	-0.015	-0.003	21.149	0.019	0.019	0.000	0.000	0.000	0.000
112	A	307	ALA	0	-0.055	-0.028	22.604	0.015	0.015	0.000	0.000	0.000	0.000
113	A	308	ALA	0	0.020	0.008	20.638	0.011	0.011	0.000	0.000	0.000	0.000
114	A	309	LEU	0	0.054	0.024	22.760	0.012	0.012	0.000	0.000	0.000	0.000
115	A	310	LYS	1	0.922	0.971	25.614	0.151	0.151	0.000	0.000	0.000	0.000
116	A	311	ARG	1	0.769	0.858	19.835	0.204	0.204	0.000	0.000	0.000	0.000
117	A	312	GLU	-1	-0.761	-0.863	24.975	-0.066	-0.066	0.000	0.000	0.000	0.000
118	A	313	GLN	0	0.017	-0.015	27.126	0.009	0.009	0.000	0.000	0.000	0.000
119	A	314	GLN	0	-0.101	-0.050	30.112	0.008	0.008	0.000	0.000	0.000	0.000
120	A	315	LYS	1	0.783	0.896	25.858	0.075	0.075	0.000	0.000	0.000	0.000
121	A	316	TYR	0	-0.017	-0.001	27.747	0.009	0.009	0.000	0.000	0.000	0.000
122	A	317	GLN	0	-0.006	-0.015	33.644	0.000	0.000	0.000	0.000	0.000	0.000
123	A	318	LEU	0	-0.005	0.013	35.576	0.000	0.000	0.000	0.000	0.000	0.000
124	A	319	PRO	0	-0.002	0.003	34.787	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	320	LEU	0	0.004	-0.011	27.749	0.004	0.004	0.000	0.000	0.000	0.000
126	A	321	VAL	0	-0.081	-0.045	30.713	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	322	VAL	0	-0.052	0.011	24.308	0.003	0.003	0.000	0.000	0.000	0.000
128	A	323	GLU	-1	-0.830	-0.872	26.121	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	324	ASN	0	0.020	-0.009	23.185	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	325	GLU	-1	-0.848	-0.910	23.909	-0.055	-0.055	0.000	0.000	0.000	0.000
131	A	326	PRO	0	0.001	0.003	21.912	0.003	0.003	0.000	0.000	0.000	0.000
132	A	327	LEU	0	0.003	0.006	18.259	0.016	0.016	0.000	0.000	0.000	0.000
133	A	328	LYS	1	0.779	0.892	21.806	0.037	0.037	0.000	0.000	0.000	0.000
134	A	329	ASN	0	-0.047	-0.046	23.407	0.007	0.007	0.000	0.000	0.000	0.000
135	A	330	PHE	0	0.030	0.013	18.107	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	331	TYR	0	-0.017	-0.010	21.915	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	332	ASP	-1	-0.845	-0.920	17.750	0.222	0.222	0.000	0.000	0.000	0.000
138	A	333	ALA	0	-0.027	-0.004	20.789	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	334	GLU	-1	-0.754	-0.854	22.221	0.150	0.150	0.000	0.000	0.000	0.000
140	A	335	GLU	-1	-0.877	-0.950	20.910	0.302	0.302	0.000	0.000	0.000	0.000
141	A	336	TYR	0	-0.094	-0.047	23.117	0.012	0.012	0.000	0.000	0.000	0.000
142	A	337	HIS	0	0.009	-0.009	23.404	0.007	0.007	0.000	0.000	0.000	0.000
143	A	338	GLN	0	0.051	0.025	18.231	0.031	0.031	0.000	0.000	0.000	0.000
144	A	339	ASP	-1	-0.823	-0.894	15.962	0.455	0.455	0.000	0.000	0.000	0.000
145	A	340	TYR	0	-0.028	-0.004	18.659	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	341	LEU	0	0.002	-0.021	20.889	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	342	ILE	0	-0.040	-0.004	15.798	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	343	LYS	1	0.790	0.902	20.383	-0.261	-0.261	0.000	0.000	0.000	0.000
149	A	344	ASN	0	-0.089	-0.036	23.405	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	345	PRO	0	0.027	0.012	23.828	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	346	ASN	0	-0.085	-0.047	25.154	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	347	GLY	0	0.009	0.013	26.960	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	348	TYR	0	-0.110	-0.084	27.670	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	349	CYS	0	0.020	0.015	23.955	0.015	0.015	0.000	0.000	0.000	0.000
155	A	350	HIS	0	-0.020	-0.004	24.170	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	351	ILE	0	-0.001	-0.002	21.133	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	352	ASP	-1	-0.809	-0.897	24.240	0.050	0.050	0.000	0.000	0.000	0.000
158	A	353	ILE	0	0.048	0.007	18.953	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	354	ARG	1	0.847	0.909	19.211	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	355	LYS	1	0.790	0.886	20.531	-0.037	-0.037	0.000	0.000	0.000	0.000
161	A	356	ALA	0	0.019	0.015	15.288	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	357	ASP	-1	-0.804	-0.880	15.819	0.080	0.080	0.000	0.000	0.000	0.000
163	A	358	GLU	-1	-0.859	-0.895	17.329	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	359	PRO	0	0.038	0.039	16.545	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	360	LEU	0	0.005	0.014	14.483	0.009	0.009	0.000	0.000	0.000	0.000
166	A	361	PRO	0	-0.015	-0.033	17.643	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	362	GLY	0	-0.028	-0.006	17.897	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	363	LYS	1	0.851	0.927	11.775	0.382	0.382	0.000	0.000	0.000	0.000
169	A	364	THR	0	0.017	0.014	14.795	0.020	0.020	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:196:MET)