FMO DATABASE

FMODB ID: 22YZR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1806663.771849
FMO2-HF: Nuclear repulsion	1739707.90752
FMO2-HF: Total energy	-66955.864328
FMO2-MP2: Total energy	-67153.619461

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.
-15.212	-7.805	5.899	-4.315	-8.991	-0.031

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 : -0.017 / q_NPA : -0.002

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	0.004	0.005	2.505	-2.064	1.137	1.288	-1.477	-3.012	0.001
4	A	199	ARG	1	0.858	0.922	4.182	0.476	0.576	0.001	-0.036	-0.065	0.000
5	A	200	THR	0	-0.016	-0.011	7.851	0.321	0.321	0.000	0.000	0.000	0.000
6	A	201	ILE	0	-0.055	-0.013	10.619	-0.122	-0.122	0.000	0.000	0.000	0.000
7	A	202	TYR	0	0.026	0.016	13.891	0.105	0.105	0.000	0.000	0.000	0.000
8	A	203	LEU	0	-0.013	-0.001	15.930	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	204	ALA	0	0.067	0.048	19.021	0.030	0.030	0.000	0.000	0.000	0.000
10	A	205	GLY	0	0.054	-0.004	22.475	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	206	GLY	0	0.006	0.010	23.939	0.002	0.002	0.000	0.000	0.000	0.000
12	A	207	CYS	0	-0.024	0.011	24.820	0.012	0.012	0.000	0.000	0.000	0.000
13	A	208	PHE	0	0.010	-0.015	20.913	0.006	0.006	0.000	0.000	0.000	0.000
14	A	209	TRP	0	0.034	0.010	20.824	0.015	0.015	0.000	0.000	0.000	0.000
15	A	210	GLY	0	0.061	0.019	20.895	0.017	0.017	0.000	0.000	0.000	0.000
16	A	211	LEU	0	-0.032	-0.016	18.560	0.004	0.004	0.000	0.000	0.000	0.000
17	A	212	GLU	-1	-0.809	-0.892	16.475	0.320	0.320	0.000	0.000	0.000	0.000
18	A	213	ALA	0	0.022	0.011	15.672	0.042	0.042	0.000	0.000	0.000	0.000
19	A	214	TYR	0	-0.105	-0.075	16.193	0.000	0.000	0.000	0.000	0.000	0.000
20	A	215	PHE	0	0.014	-0.024	12.985	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	216	GLN	0	-0.012	-0.012	11.566	0.008	0.008	0.000	0.000	0.000	0.000
22	A	217	ARG	1	0.778	0.884	11.185	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	218	ILE	0	-0.027	-0.003	10.547	-0.073	-0.073	0.000	0.000	0.000	0.000
24	A	219	ASP	-1	-0.814	-0.893	7.130	-0.396	-0.396	0.000	0.000	0.000	0.000
25	A	220	GLY	0	0.019	0.000	5.487	-0.193	-0.193	0.000	0.000	0.000	0.000
26	A	221	VAL	0	-0.066	-0.028	6.121	0.653	0.653	0.000	0.000	0.000	0.000
27	A	222	VAL	0	-0.049	-0.027	3.098	0.042	-0.112	2.146	-0.368	-1.624	-0.001
28	A	223	ASP	-1	-0.834	-0.927	5.893	0.578	0.571	-0.001	-0.006	0.014	0.000
29	A	224	ALA	0	-0.032	-0.013	9.319	-0.122	-0.122	0.000	0.000	0.000	0.000
30	A	225	VAL	0	-0.002	0.017	12.796	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	226	SER	0	0.019	-0.006	15.501	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	227	GLY	0	0.037	0.006	19.077	0.008	0.008	0.000	0.000	0.000	0.000
33	A	228	TYR	0	-0.046	-0.032	21.387	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	229	ALA	0	0.015	-0.002	21.923	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	230	ASN	0	-0.043	-0.042	23.925	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	231	GLY	0	0.053	0.033	26.274	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	232	ASN	0	-0.069	-0.045	29.340	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	233	THR	0	-0.028	-0.019	31.289	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	234	LYS	1	0.954	0.963	29.076	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	235	ASN	0	-0.044	-0.017	27.642	0.000	0.000	0.000	0.000	0.000	0.000
41	A	236	PRO	0	-0.041	0.008	27.182	0.000	0.000	0.000	0.000	0.000	0.000
42	A	237	SER	0	0.044	-0.001	28.170	0.010	0.010	0.000	0.000	0.000	0.000
43	A	238	TYR	0	0.014	-0.010	27.694	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	239	GLU	-1	-0.889	-0.947	29.741	0.084	0.084	0.000	0.000	0.000	0.000
45	A	240	ASP	-1	-0.880	-0.927	32.275	0.053	0.053	0.000	0.000	0.000	0.000
46	A	241	VAL	0	-0.019	-0.006	28.216	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	242	SER	0	-0.044	-0.020	31.483	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	243	TYR	0	-0.063	-0.039	33.214	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	244	ARG	1	0.847	0.934	35.712	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	245	HIS	0	-0.019	-0.005	35.365	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	246	THR	0	0.031	0.001	30.854	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	247	GLY	0	0.007	0.009	32.265	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	248	HIS	0	0.012	0.043	26.466	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	249	ALA	0	-0.017	0.009	25.438	0.000	0.000	0.000	0.000	0.000	0.000
55	A	250	GLU	-1	-0.790	-0.898	24.393	0.108	0.108	0.000	0.000	0.000	0.000
56	A	251	THR	0	-0.074	-0.068	19.237	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	252	VAL	0	0.030	0.006	15.309	0.019	0.019	0.000	0.000	0.000	0.000
58	A	253	LYS	1	0.851	0.933	11.851	-0.584	-0.584	0.000	0.000	0.000	0.000
59	A	254	VAL	0	0.005	-0.001	10.638	0.108	0.108	0.000	0.000	0.000	0.000
60	A	255	THR	0	0.010	-0.002	6.225	-0.306	-0.306	0.000	0.000	0.000	0.000
61	A	256	TYR	0	-0.005	-0.005	6.307	0.376	0.376	0.000	0.000	0.000	0.000
62	A	257	ASP	-1	-0.759	-0.909	2.488	-11.983	-8.233	2.448	-2.461	-3.737	-0.031
63	A	258	ALA	0	-0.071	-0.049	4.199	-0.512	-0.448	0.017	0.117	-0.198	0.000
64	A	259	ASP	-1	-0.877	-0.917	3.992	-4.302	-4.004	0.001	-0.080	-0.220	0.000
65	A	260	LYS	1	0.758	0.875	4.406	1.495	1.650	-0.001	-0.004	-0.149	0.000
66	A	261	LEU	0	-0.061	-0.028	7.148	0.297	0.297	0.000	0.000	0.000	0.000
67	A	262	SER	0	-0.020	-0.029	9.263	-0.087	-0.087	0.000	0.000	0.000	0.000
68	A	263	LEU	0	0.018	-0.008	11.932	0.088	0.088	0.000	0.000	0.000	0.000
69	A	264	ASP	-1	-0.801	-0.913	13.424	-0.213	-0.213	0.000	0.000	0.000	0.000
70	A	265	ASP	-1	-0.794	-0.867	13.006	-0.341	-0.341	0.000	0.000	0.000	0.000
71	A	266	ILE	0	0.024	0.019	10.445	0.047	0.047	0.000	0.000	0.000	0.000
72	A	267	LEU	0	0.000	-0.006	14.484	0.040	0.040	0.000	0.000	0.000	0.000
73	A	268	GLN	0	-0.035	-0.012	17.923	0.008	0.008	0.000	0.000	0.000	0.000
74	A	269	TYR	0	0.016	0.015	13.224	0.005	0.005	0.000	0.000	0.000	0.000
75	A	270	PHE	0	0.029	0.025	17.910	0.019	0.019	0.000	0.000	0.000	0.000
76	A	271	PHE	0	-0.020	-0.030	19.541	0.005	0.005	0.000	0.000	0.000	0.000
77	A	272	ARG	1	0.747	0.877	18.290	0.044	0.044	0.000	0.000	0.000	0.000
78	A	273	VAL	0	-0.058	-0.036	20.732	0.003	0.003	0.000	0.000	0.000	0.000
79	A	274	VAL	0	0.000	0.046	23.493	0.008	0.008	0.000	0.000	0.000	0.000
80	A	275	ASP	-1	-0.800	-0.873	25.292	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	276	PRO	0	-0.032	-0.023	26.952	0.002	0.002	0.000	0.000	0.000	0.000
82	A	277	THR	0	-0.052	-0.056	28.758	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	278	SER	0	-0.029	-0.010	31.808	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	279	LEU	0	0.026	0.012	31.936	0.002	0.002	0.000	0.000	0.000	0.000
85	A	280	ASN	0	-0.010	-0.022	32.335	0.003	0.003	0.000	0.000	0.000	0.000
86	A	281	LYS	1	0.946	0.962	32.165	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	282	GLN	0	0.025	0.045	27.503	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	283	GLY	0	0.034	0.016	30.819	0.006	0.006	0.000	0.000	0.000	0.000
89	A	284	ASN	0	-0.034	-0.031	33.479	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	285	ASP	-1	-0.823	-0.857	30.168	0.064	0.064	0.000	0.000	0.000	0.000
91	A	286	THR	0	-0.045	-0.048	32.736	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	287	GLY	0	0.026	0.007	34.383	0.003	0.003	0.000	0.000	0.000	0.000
93	A	288	THR	0	-0.026	-0.023	32.426	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	289	GLN	0	0.069	0.043	29.179	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	290	TYR	0	-0.057	-0.023	27.868	0.004	0.004	0.000	0.000	0.000	0.000
96	A	291	ARG	1	0.763	0.872	28.135	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	292	SER	0	0.042	0.015	25.780	0.005	0.005	0.000	0.000	0.000	0.000
98	A	293	GLY	0	-0.013	-0.019	24.170	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	294	VAL	0	-0.037	-0.007	18.566	0.011	0.011	0.000	0.000	0.000	0.000
100	A	295	TYR	0	-0.057	-0.061	19.664	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	296	TYR	0	0.023	0.016	17.361	0.013	0.013	0.000	0.000	0.000	0.000
102	A	297	THR	0	0.027	0.005	14.878	0.033	0.033	0.000	0.000	0.000	0.000
103	A	298	ASP	-1	-0.854	-0.915	15.846	-0.450	-0.450	0.000	0.000	0.000	0.000
104	A	299	PRO	0	-0.026	-0.020	17.721	0.020	0.020	0.000	0.000	0.000	0.000
105	A	300	ALA	0	-0.012	-0.003	18.169	0.026	0.026	0.000	0.000	0.000	0.000
106	A	301	GLU	-1	-0.774	-0.901	14.060	-0.334	-0.334	0.000	0.000	0.000	0.000
107	A	302	LYS	1	0.902	0.987	18.442	0.153	0.153	0.000	0.000	0.000	0.000
108	A	303	ALA	0	0.012	-0.017	21.986	0.021	0.021	0.000	0.000	0.000	0.000
109	A	304	VAL	0	0.008	0.013	16.994	0.012	0.012	0.000	0.000	0.000	0.000
110	A	305	ILE	0	0.038	0.017	18.610	0.016	0.016	0.000	0.000	0.000	0.000
111	A	306	ALA	0	-0.024	-0.010	21.268	0.018	0.018	0.000	0.000	0.000	0.000
112	A	307	ALA	0	-0.049	-0.023	23.041	0.014	0.014	0.000	0.000	0.000	0.000
113	A	308	ALA	0	0.033	0.015	20.963	0.010	0.010	0.000	0.000	0.000	0.000
114	A	309	LEU	0	0.056	0.028	23.100	0.012	0.012	0.000	0.000	0.000	0.000
115	A	310	LYS	1	0.930	0.974	25.818	0.148	0.148	0.000	0.000	0.000	0.000
116	A	311	ARG	1	0.779	0.866	20.305	0.196	0.196	0.000	0.000	0.000	0.000
117	A	312	GLU	-1	-0.760	-0.870	25.180	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	313	GLN	0	0.007	-0.009	27.466	0.009	0.009	0.000	0.000	0.000	0.000
119	A	314	GLN	0	-0.098	-0.037	30.449	0.007	0.007	0.000	0.000	0.000	0.000
120	A	315	LYS	1	0.769	0.884	25.761	0.077	0.077	0.000	0.000	0.000	0.000
121	A	316	TYR	0	-0.006	0.004	28.208	0.009	0.009	0.000	0.000	0.000	0.000
122	A	317	GLN	0	-0.025	-0.015	33.698	0.000	0.000	0.000	0.000	0.000	0.000
123	A	318	LEU	0	0.005	0.006	35.744	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	319	PRO	0	0.000	0.004	34.764	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	320	LEU	0	0.017	-0.005	27.895	0.004	0.004	0.000	0.000	0.000	0.000
126	A	321	VAL	0	-0.072	-0.039	30.992	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	322	VAL	0	-0.061	0.002	24.497	0.003	0.003	0.000	0.000	0.000	0.000
128	A	323	GLU	-1	-0.833	-0.878	26.197	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	324	ASN	0	0.005	-0.012	23.250	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	325	GLU	-1	-0.851	-0.918	23.703	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	326	PRO	0	0.010	0.009	21.916	0.001	0.001	0.000	0.000	0.000	0.000
132	A	327	LEU	0	0.010	0.012	17.946	0.017	0.017	0.000	0.000	0.000	0.000
133	A	328	LYS	1	0.753	0.884	21.486	0.034	0.034	0.000	0.000	0.000	0.000
134	A	329	ASN	0	-0.035	-0.038	23.256	0.005	0.005	0.000	0.000	0.000	0.000
135	A	330	PHE	0	0.052	0.016	18.224	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	331	TYR	0	-0.033	-0.016	21.795	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	332	ASP	-1	-0.845	-0.917	17.914	0.244	0.244	0.000	0.000	0.000	0.000
138	A	333	ALA	0	-0.032	-0.004	20.864	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	334	GLU	-1	-0.761	-0.876	22.301	0.152	0.152	0.000	0.000	0.000	0.000
140	A	335	GLU	-1	-0.840	-0.939	20.450	0.326	0.326	0.000	0.000	0.000	0.000
141	A	336	TYR	0	-0.108	-0.050	22.657	0.013	0.013	0.000	0.000	0.000	0.000
142	A	337	HIS	0	0.004	-0.017	23.403	0.005	0.005	0.000	0.000	0.000	0.000
143	A	338	GLN	0	0.027	0.037	18.270	0.027	0.027	0.000	0.000	0.000	0.000
144	A	339	ASP	-1	-0.815	-0.892	16.055	0.465	0.465	0.000	0.000	0.000	0.000
145	A	340	TYR	0	-0.026	-0.008	18.793	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	341	LEU	0	0.007	-0.013	21.027	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	342	ILE	0	-0.033	0.000	15.871	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	343	LYS	1	0.811	0.919	20.409	-0.268	-0.268	0.000	0.000	0.000	0.000
149	A	344	ASN	0	-0.101	-0.050	23.316	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	345	PRO	0	0.030	0.014	24.320	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	346	ASN	0	-0.065	-0.040	25.330	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	347	GLY	0	-0.034	-0.011	27.286	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	348	TYR	0	-0.079	-0.061	27.774	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	349	CYS	0	0.027	0.014	24.010	0.016	0.016	0.000	0.000	0.000	0.000
155	A	350	HIS	0	-0.023	0.002	24.414	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	351	ILE	0	-0.003	0.007	21.162	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	352	ASP	-1	-0.837	-0.913	24.363	0.048	0.048	0.000	0.000	0.000	0.000
158	A	353	ILE	0	0.052	-0.003	19.256	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	354	ARG	1	0.929	0.950	19.525	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	355	LYS	1	0.805	0.903	20.610	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	356	ALA	0	-0.001	0.006	15.579	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	357	ASP	-1	-0.839	-0.900	16.244	0.063	0.063	0.000	0.000	0.000	0.000
163	A	358	GLU	-1	-0.883	-0.908	17.850	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	359	PRO	0	0.037	0.042	16.643	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	360	LEU	0	-0.018	0.000	14.550	0.010	0.010	0.000	0.000	0.000	0.000
166	A	361	PRO	0	-0.006	-0.028	17.845	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	362	GLY	0	-0.021	-0.003	18.483	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	363	LYS	1	0.865	0.935	12.333	0.355	0.355	0.000	0.000	0.000	0.000
169	A	364	THR	0	0.026	0.018	15.205	0.015	0.015	0.000	0.000	0.000	0.000

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