FMO DATABASE

FMODB ID: 7G98K

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	OptH
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	-1804782.43905
FMO2-HF: Nuclear repulsion	1737827.278366
FMO2-HF: Total energy	-66955.160685
FMO2-MP2: Total energy	-67152.929203

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.
-12.88	-6.395	5.83	-3.607	-8.708	-0.033

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 : -0.032 / q_NPA : -0.024

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	0.009	0.014	2.602	-1.637	0.910	1.221	-1.018	-2.749	-0.003
4	A	199	ARG	1	0.876	0.939	4.112	0.404	0.518	0.001	-0.041	-0.075	0.000
5	A	200	THR	0	-0.011	-0.007	7.790	0.366	0.366	0.000	0.000	0.000	0.000
6	A	201	ILE	0	-0.048	-0.006	10.567	-0.083	-0.083	0.000	0.000	0.000	0.000
7	A	202	TYR	0	0.002	0.008	13.849	0.063	0.063	0.000	0.000	0.000	0.000
8	A	203	LEU	0	-0.006	-0.001	15.652	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	204	ALA	0	0.068	0.051	18.956	0.015	0.015	0.000	0.000	0.000	0.000
10	A	205	GLY	0	0.054	0.000	22.414	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	206	GLY	0	0.003	0.010	23.892	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	207	CYS	0	-0.021	0.018	24.777	0.007	0.007	0.000	0.000	0.000	0.000
13	A	208	PHE	0	0.020	-0.010	20.799	0.001	0.001	0.000	0.000	0.000	0.000
14	A	209	TRP	0	0.015	0.002	20.798	0.007	0.007	0.000	0.000	0.000	0.000
15	A	210	GLY	0	0.046	0.015	20.842	0.005	0.005	0.000	0.000	0.000	0.000
16	A	211	LEU	0	-0.034	-0.013	18.392	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	212	GLU	-1	-0.812	-0.910	16.113	0.149	0.149	0.000	0.000	0.000	0.000
18	A	213	ALA	0	0.011	0.011	15.631	0.019	0.019	0.000	0.000	0.000	0.000
19	A	214	TYR	0	-0.107	-0.063	16.194	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	215	PHE	0	0.013	-0.027	12.967	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	216	GLN	0	0.010	-0.007	11.541	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	217	ARG	1	0.789	0.899	11.189	0.025	0.025	0.000	0.000	0.000	0.000
23	A	218	ILE	0	-0.032	-0.008	10.643	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	219	ASP	-1	-0.871	-0.928	7.707	-0.711	-0.711	0.000	0.000	0.000	0.000
25	A	220	GLY	0	0.017	-0.008	5.714	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	221	VAL	0	-0.060	-0.025	6.163	0.604	0.679	-0.001	-0.001	-0.073	0.000
27	A	222	VAL	0	-0.071	-0.036	3.051	0.055	-0.190	2.322	-0.413	-1.664	-0.001
28	A	223	ASP	-1	-0.863	-0.945	5.873	0.259	0.259	0.000	0.000	0.000	0.000
29	A	224	ALA	0	-0.054	-0.028	9.292	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	225	VAL	0	0.039	0.045	12.760	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	226	SER	0	0.027	0.019	15.455	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	227	GLY	0	0.048	0.008	19.030	0.003	0.003	0.000	0.000	0.000	0.000
33	A	228	TYR	0	-0.031	-0.010	21.327	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	229	ALA	0	0.017	-0.002	21.938	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	230	ASN	0	-0.024	-0.010	23.879	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	231	GLY	0	0.049	0.026	26.221	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	232	ASN	0	-0.059	-0.041	29.288	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	233	THR	0	-0.023	-0.015	31.243	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	234	LYS	1	0.948	0.959	29.013	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	235	ASN	0	-0.055	-0.022	27.573	0.001	0.001	0.000	0.000	0.000	0.000
41	A	236	PRO	0	-0.035	0.009	27.159	0.000	0.000	0.000	0.000	0.000	0.000
42	A	237	SER	0	0.067	0.033	28.107	0.004	0.004	0.000	0.000	0.000	0.000
43	A	238	TYR	0	0.038	0.002	27.665	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	239	GLU	-1	-0.921	-0.971	29.692	0.026	0.026	0.000	0.000	0.000	0.000
45	A	240	ASP	-1	-0.895	-0.950	32.112	0.016	0.016	0.000	0.000	0.000	0.000
46	A	241	VAL	0	-0.023	-0.009	28.154	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	242	SER	0	-0.041	-0.015	31.299	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	243	TYR	0	-0.061	-0.036	33.162	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	244	ARG	1	0.860	0.932	35.648	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	245	HIS	0	-0.019	-0.002	35.342	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	246	THR	0	0.030	0.001	30.763	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	247	GLY	0	0.000	0.004	32.220	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	248	HIS	0	0.019	0.042	26.541	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	249	ALA	0	-0.012	0.011	25.364	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	250	GLU	-1	-0.860	-0.942	24.410	0.037	0.037	0.000	0.000	0.000	0.000
56	A	251	THR	0	-0.076	-0.070	19.107	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	252	VAL	0	0.030	0.009	15.196	0.008	0.008	0.000	0.000	0.000	0.000
58	A	253	LYS	1	0.922	0.968	12.046	-0.267	-0.267	0.000	0.000	0.000	0.000
59	A	254	VAL	0	0.021	0.010	10.541	0.062	0.062	0.000	0.000	0.000	0.000
60	A	255	THR	0	-0.028	-0.015	6.074	-0.178	-0.178	0.000	0.000	0.000	0.000
61	A	256	TYR	0	-0.009	-0.013	6.248	0.277	0.277	0.000	0.000	0.000	0.000
62	A	257	ASP	-1	-0.765	-0.903	2.482	-11.969	-8.345	2.272	-2.264	-3.632	-0.029
63	A	258	ALA	0	-0.074	-0.054	4.168	-0.457	-0.428	0.017	0.155	-0.201	0.000
64	A	259	ASP	-1	-0.873	-0.923	4.371	-1.731	-1.532	-0.001	-0.023	-0.175	0.000
65	A	260	LYS	1	0.788	0.899	4.638	1.815	1.957	-0.001	-0.002	-0.139	0.000
66	A	261	LEU	0	-0.057	-0.022	7.466	0.244	0.244	0.000	0.000	0.000	0.000
67	A	262	SER	0	0.002	0.010	9.269	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	263	LEU	0	0.015	-0.005	11.933	0.052	0.052	0.000	0.000	0.000	0.000
69	A	264	ASP	-1	-0.895	-0.971	13.408	-0.157	-0.157	0.000	0.000	0.000	0.000
70	A	265	ASP	-1	-0.825	-0.927	13.222	-0.268	-0.268	0.000	0.000	0.000	0.000
71	A	266	ILE	0	0.010	0.014	10.535	0.025	0.025	0.000	0.000	0.000	0.000
72	A	267	LEU	0	-0.008	-0.013	14.443	0.024	0.024	0.000	0.000	0.000	0.000
73	A	268	GLN	0	-0.051	-0.023	17.944	0.012	0.012	0.000	0.000	0.000	0.000
74	A	269	TYR	0	0.013	0.009	13.166	0.000	0.000	0.000	0.000	0.000	0.000
75	A	270	PHE	0	0.023	0.014	18.021	0.010	0.010	0.000	0.000	0.000	0.000
76	A	271	PHE	0	-0.006	-0.023	19.506	0.004	0.004	0.000	0.000	0.000	0.000
77	A	272	ARG	1	0.715	0.856	18.626	0.093	0.093	0.000	0.000	0.000	0.000
78	A	273	VAL	0	-0.053	-0.028	20.804	0.001	0.001	0.000	0.000	0.000	0.000
79	A	274	VAL	0	0.011	0.043	23.490	0.005	0.005	0.000	0.000	0.000	0.000
80	A	275	ASP	-1	-0.812	-0.884	25.259	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	276	PRO	0	-0.032	-0.020	26.945	0.003	0.003	0.000	0.000	0.000	0.000
82	A	277	THR	0	-0.048	-0.050	28.710	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	278	SER	0	-0.031	-0.018	31.783	0.000	0.000	0.000	0.000	0.000	0.000
84	A	279	LEU	0	0.022	0.009	31.882	0.001	0.001	0.000	0.000	0.000	0.000
85	A	280	ASN	0	-0.020	-0.022	32.306	0.002	0.002	0.000	0.000	0.000	0.000
86	A	281	LYS	1	0.957	0.962	32.104	0.009	0.009	0.000	0.000	0.000	0.000
87	A	282	GLN	0	0.042	0.064	27.359	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	283	GLY	0	0.024	0.010	30.780	0.002	0.002	0.000	0.000	0.000	0.000
89	A	284	ASN	0	-0.001	-0.022	33.466	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	285	ASP	-1	-0.847	-0.876	30.111	0.012	0.012	0.000	0.000	0.000	0.000
91	A	286	THR	0	-0.057	-0.055	32.694	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	287	GLY	0	0.003	-0.004	34.324	0.002	0.002	0.000	0.000	0.000	0.000
93	A	288	THR	0	-0.047	-0.029	32.431	0.000	0.000	0.000	0.000	0.000	0.000
94	A	289	GLN	0	0.129	0.074	29.151	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	290	TYR	0	-0.022	0.003	27.811	0.002	0.002	0.000	0.000	0.000	0.000
96	A	291	ARG	1	0.757	0.879	27.861	0.001	0.001	0.000	0.000	0.000	0.000
97	A	292	SER	0	0.040	0.013	25.724	0.003	0.003	0.000	0.000	0.000	0.000
98	A	293	GLY	0	-0.004	-0.019	24.106	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	294	VAL	0	-0.030	-0.003	18.584	0.005	0.005	0.000	0.000	0.000	0.000
100	A	295	TYR	0	-0.060	-0.055	19.633	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	296	TYR	0	0.024	0.015	17.309	0.007	0.007	0.000	0.000	0.000	0.000
102	A	297	THR	0	-0.010	-0.013	14.932	0.002	0.002	0.000	0.000	0.000	0.000
103	A	298	ASP	-1	-0.819	-0.895	15.630	-0.216	-0.216	0.000	0.000	0.000	0.000
104	A	299	PRO	0	-0.025	-0.021	17.651	0.009	0.009	0.000	0.000	0.000	0.000
105	A	300	ALA	0	-0.009	-0.005	18.086	0.013	0.013	0.000	0.000	0.000	0.000
106	A	301	GLU	-1	-0.801	-0.927	13.862	-0.201	-0.201	0.000	0.000	0.000	0.000
107	A	302	LYS	1	0.956	1.003	18.391	0.076	0.076	0.000	0.000	0.000	0.000
108	A	303	ALA	0	0.000	-0.018	21.936	0.009	0.009	0.000	0.000	0.000	0.000
109	A	304	VAL	0	0.011	0.016	16.963	0.007	0.007	0.000	0.000	0.000	0.000
110	A	305	ILE	0	0.043	0.018	18.725	0.005	0.005	0.000	0.000	0.000	0.000
111	A	306	ALA	0	-0.023	-0.008	21.237	0.008	0.008	0.000	0.000	0.000	0.000
112	A	307	ALA	0	-0.052	-0.026	23.027	0.006	0.006	0.000	0.000	0.000	0.000
113	A	308	ALA	0	0.015	0.003	20.969	0.003	0.003	0.000	0.000	0.000	0.000
114	A	309	LEU	0	0.067	0.037	23.088	0.004	0.004	0.000	0.000	0.000	0.000
115	A	310	LYS	1	0.925	0.974	25.802	0.081	0.081	0.000	0.000	0.000	0.000
116	A	311	ARG	1	0.887	0.928	20.997	0.116	0.116	0.000	0.000	0.000	0.000
117	A	312	GLU	-1	-0.814	-0.904	25.567	-0.059	-0.059	0.000	0.000	0.000	0.000
118	A	313	GLN	0	-0.001	-0.012	27.466	0.005	0.005	0.000	0.000	0.000	0.000
119	A	314	GLN	0	-0.072	-0.032	30.453	0.005	0.005	0.000	0.000	0.000	0.000
120	A	315	LYS	1	0.856	0.946	26.217	0.069	0.069	0.000	0.000	0.000	0.000
121	A	316	TYR	0	-0.012	0.002	28.269	0.004	0.004	0.000	0.000	0.000	0.000
122	A	317	GLN	0	-0.031	-0.021	33.690	0.001	0.001	0.000	0.000	0.000	0.000
123	A	318	LEU	0	0.000	0.003	35.645	0.001	0.001	0.000	0.000	0.000	0.000
124	A	319	PRO	0	-0.014	-0.004	34.758	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	320	LEU	0	0.022	-0.006	28.011	0.002	0.002	0.000	0.000	0.000	0.000
126	A	321	VAL	0	-0.067	-0.037	30.985	0.000	0.000	0.000	0.000	0.000	0.000
127	A	322	VAL	0	-0.063	0.003	24.432	0.002	0.002	0.000	0.000	0.000	0.000
128	A	323	GLU	-1	-0.842	-0.901	26.151	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	324	ASN	0	-0.004	-0.017	23.068	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	325	GLU	-1	-0.922	-0.960	23.648	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	326	PRO	0	-0.019	-0.003	21.861	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	327	LEU	0	0.019	0.007	18.036	0.008	0.008	0.000	0.000	0.000	0.000
133	A	328	LYS	1	0.789	0.901	21.425	0.020	0.020	0.000	0.000	0.000	0.000
134	A	329	ASN	0	-0.029	-0.035	23.184	0.002	0.002	0.000	0.000	0.000	0.000
135	A	330	PHE	0	0.049	0.013	17.900	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	331	TYR	0	-0.035	-0.014	21.740	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	332	ASP	-1	-0.840	-0.911	18.232	0.120	0.120	0.000	0.000	0.000	0.000
138	A	333	ALA	0	-0.036	-0.013	20.803	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	334	GLU	-1	-0.762	-0.887	22.257	0.059	0.059	0.000	0.000	0.000	0.000
140	A	335	GLU	-1	-0.856	-0.950	20.260	0.134	0.134	0.000	0.000	0.000	0.000
141	A	336	TYR	0	-0.097	-0.042	22.547	0.003	0.003	0.000	0.000	0.000	0.000
142	A	337	HIS	0	0.000	-0.016	23.394	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	338	GLN	0	0.034	0.041	18.056	0.016	0.016	0.000	0.000	0.000	0.000
144	A	339	ASP	-1	-0.821	-0.917	15.912	0.173	0.173	0.000	0.000	0.000	0.000
145	A	340	TYR	0	-0.038	-0.012	18.670	-0.020	-0.020	0.000	0.000	0.000	0.000
146	A	341	LEU	0	0.010	-0.003	20.923	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	342	ILE	0	-0.026	0.009	15.739	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	343	LYS	1	0.828	0.931	20.333	-0.094	-0.094	0.000	0.000	0.000	0.000
149	A	344	ASN	0	-0.118	-0.067	23.211	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	345	PRO	0	0.022	0.011	24.309	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	346	ASN	0	-0.047	-0.031	25.284	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	347	GLY	0	-0.040	-0.015	27.212	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	348	TYR	0	-0.054	-0.035	27.738	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	349	CYS	0	0.023	0.005	23.995	0.007	0.007	0.000	0.000	0.000	0.000
155	A	350	HIS	0	-0.030	0.000	24.202	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	351	ILE	0	0.006	0.011	21.209	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	352	ASP	-1	-0.901	-0.958	24.402	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	353	ILE	0	0.050	-0.004	18.856	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	354	ARG	1	0.954	0.981	19.609	0.048	0.048	0.000	0.000	0.000	0.000
160	A	355	LYS	1	0.883	0.947	20.738	0.031	0.031	0.000	0.000	0.000	0.000
161	A	356	ALA	0	0.011	0.016	15.644	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	357	ASP	-1	-0.866	-0.908	16.395	-0.084	-0.084	0.000	0.000	0.000	0.000
163	A	358	GLU	-1	-0.937	-0.957	18.006	-0.101	-0.101	0.000	0.000	0.000	0.000
164	A	359	PRO	0	0.047	0.048	16.907	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	360	LEU	0	-0.027	-0.006	14.513	0.020	0.020	0.000	0.000	0.000	0.000
166	A	361	PRO	0	-0.008	-0.028	18.145	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	362	GLY	0	-0.017	-0.003	18.799	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	363	LYS	1	0.905	0.973	13.140	0.276	0.276	0.000	0.000	0.000	0.000
169	A	364	THR	0	0.025	0.018	15.455	0.010	0.010	0.000	0.000	0.000	0.000

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