FMO DATABASE

FMODB ID: N93MQ

Calculation Name: 2BSE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BSE

Chain ID: A

ChEMBL ID:

UniProt ID: Q71AW2

Base Structure: X-ray

Registration Date: 2023-06-21

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	107
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-794494.206116
FMO2-HF: Nuclear repulsion	753979.98778
FMO2-HF: Total energy	-40514.218336
FMO2-MP2: Total energy	-40635.077439

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:158:SER)

Summations of interaction energy for fragment #1(A:158:SER)

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.
-0.412	0.989	-0.019	-0.558	-0.824	0.002

Interaction energy analysis for fragmet #1(A:158:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.026

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	160	ASP	-1	-0.920	-0.952	3.816	-0.231	1.170	-0.019	-0.558	-0.824	0.002
4	A	161	VAL	0	-0.032	-0.019	6.267	0.277	0.277	0.000	0.000	0.000	0.000
5	A	162	PRO	0	0.030	0.010	9.256	-0.105	-0.105	0.000	0.000	0.000	0.000
6	A	163	VAL	0	0.004	-0.005	10.039	0.156	0.156	0.000	0.000	0.000	0.000
7	A	164	GLN	0	0.017	0.005	13.027	-0.050	-0.050	0.000	0.000	0.000	0.000
8	A	165	THR	0	-0.016	-0.021	16.544	0.035	0.035	0.000	0.000	0.000	0.000
9	A	166	LEU	0	0.015	0.016	18.639	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	167	THR	0	-0.029	-0.008	22.249	0.015	0.015	0.000	0.000	0.000	0.000
11	A	168	VAL	0	0.007	0.004	24.772	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	169	GLU	-1	-0.860	-0.935	27.876	0.020	0.020	0.000	0.000	0.000	0.000
13	A	170	ALA	0	0.021	0.007	30.477	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	171	GLY	0	0.049	0.034	32.166	0.000	0.000	0.000	0.000	0.000	0.000
15	A	172	ASN	0	-0.012	-0.027	35.148	0.007	0.007	0.000	0.000	0.000	0.000
16	A	173	GLY	0	0.054	0.024	35.338	0.001	0.001	0.000	0.000	0.000	0.000
17	A	174	LEU	0	-0.056	-0.014	30.010	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	175	GLN	0	0.038	0.020	26.716	0.001	0.001	0.000	0.000	0.000	0.000
19	A	176	LEU	0	-0.011	-0.017	25.379	0.013	0.013	0.000	0.000	0.000	0.000
20	A	177	GLN	0	0.012	-0.002	18.525	0.017	0.017	0.000	0.000	0.000	0.000
21	A	178	LEU	0	0.029	0.019	20.358	0.028	0.028	0.000	0.000	0.000	0.000
22	A	179	THR	0	-0.017	-0.007	13.889	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	180	LYS	1	0.879	0.964	16.208	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	181	LYS	1	0.966	0.981	8.536	-0.342	-0.342	0.000	0.000	0.000	0.000
25	A	182	ASN	0	0.039	0.009	11.362	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	183	ASN	0	-0.089	-0.060	13.100	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	184	ASP	-1	-0.847	-0.928	15.931	0.367	0.367	0.000	0.000	0.000	0.000
28	A	185	LEU	0	0.025	0.022	12.943	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	186	VAL	0	-0.010	-0.010	15.702	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	187	ILE	0	-0.028	-0.019	14.579	0.020	0.020	0.000	0.000	0.000	0.000
31	A	188	VAL	0	-0.007	-0.007	18.069	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	189	ARG	1	0.902	0.962	17.868	-0.075	-0.075	0.000	0.000	0.000	0.000
33	A	190	PHE	0	0.002	0.009	22.147	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	191	PHE	0	-0.019	-0.027	22.316	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	192	GLY	0	0.068	0.054	27.730	0.001	0.001	0.000	0.000	0.000	0.000
36	A	193	SER	0	-0.061	-0.056	31.300	0.004	0.004	0.000	0.000	0.000	0.000
37	A	194	VAL	0	0.001	0.044	34.414	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	195	SER	0	0.019	-0.005	36.215	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	196	ASN	0	-0.020	-0.022	40.018	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	197	ILE	0	-0.023	0.007	38.006	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	198	GLN	0	0.008	-0.005	41.384	0.003	0.003	0.000	0.000	0.000	0.000
42	A	199	LYS	1	0.954	0.967	40.628	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	200	GLY	0	0.036	0.003	39.716	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	201	TRP	0	-0.046	-0.008	40.548	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	202	ASN	0	-0.031	-0.021	37.491	0.007	0.007	0.000	0.000	0.000	0.000
46	A	203	MET	0	-0.014	0.001	34.189	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	204	SER	0	-0.050	-0.024	37.121	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	205	GLY	0	0.019	0.008	35.180	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	206	THR	0	-0.060	-0.022	31.474	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	207	TRP	0	-0.033	-0.014	32.133	0.009	0.009	0.000	0.000	0.000	0.000
51	A	208	VAL	0	0.041	0.018	25.910	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	209	ASP	-1	-0.858	-0.925	26.018	0.018	0.018	0.000	0.000	0.000	0.000
53	A	210	ARG	1	0.969	0.955	26.620	-0.024	-0.024	0.000	0.000	0.000	0.000
54	A	211	PRO	0	-0.009	-0.003	22.632	0.012	0.012	0.000	0.000	0.000	0.000
55	A	212	PHE	0	0.016	-0.004	19.188	0.015	0.015	0.000	0.000	0.000	0.000
56	A	213	ARG	1	0.833	0.949	23.323	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	214	PRO	0	0.019	0.031	24.933	0.007	0.007	0.000	0.000	0.000	0.000
58	A	215	ALA	0	0.016	0.006	25.856	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	216	ALA	0	-0.011	-0.013	27.586	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	217	VAL	0	0.015	0.003	28.176	0.010	0.010	0.000	0.000	0.000	0.000
61	A	218	GLN	0	-0.026	-0.018	25.213	0.031	0.031	0.000	0.000	0.000	0.000
62	A	219	SER	0	-0.018	-0.019	28.011	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	220	LEU	0	-0.081	-0.033	23.570	0.019	0.019	0.000	0.000	0.000	0.000
64	A	221	VAL	0	0.024	0.001	27.019	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	222	GLY	0	-0.006	-0.005	26.848	0.011	0.011	0.000	0.000	0.000	0.000
66	A	223	HIS	0	-0.051	-0.037	28.825	0.002	0.002	0.000	0.000	0.000	0.000
67	A	224	PHE	0	-0.027	-0.010	30.661	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	225	ALA	0	0.019	0.001	31.299	0.002	0.002	0.000	0.000	0.000	0.000
69	A	226	GLY	0	-0.019	-0.014	32.712	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	227	ARG	1	0.942	0.980	34.819	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	228	ASP	-1	-0.824	-0.911	34.860	0.087	0.087	0.000	0.000	0.000	0.000
72	A	229	THR	0	-0.060	-0.013	36.154	0.003	0.003	0.000	0.000	0.000	0.000
73	A	230	SER	0	0.024	-0.008	32.460	0.005	0.005	0.000	0.000	0.000	0.000
74	A	231	PHE	0	-0.084	-0.038	29.827	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	232	HIS	0	0.027	0.016	30.905	0.016	0.016	0.000	0.000	0.000	0.000
76	A	233	ILE	0	-0.017	0.003	27.930	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	234	ASP	-1	-0.758	-0.863	30.300	0.145	0.145	0.000	0.000	0.000	0.000
78	A	235	ILE	0	-0.025	-0.003	25.807	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	236	ASN	0	-0.007	-0.020	29.668	0.017	0.017	0.000	0.000	0.000	0.000
80	A	237	PRO	0	0.037	0.024	29.825	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	238	ASN	0	0.021	0.015	30.911	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	239	GLY	0	-0.024	-0.020	30.390	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	240	SER	0	-0.027	-0.005	31.357	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	241	ILE	0	0.041	0.010	29.670	0.009	0.009	0.000	0.000	0.000	0.000
85	A	242	THR	0	-0.002	0.004	32.997	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	243	TRP	0	0.007	-0.005	33.512	0.011	0.011	0.000	0.000	0.000	0.000
87	A	244	TRP	0	0.024	0.012	35.011	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	245	GLY	0	0.029	0.022	36.727	0.005	0.005	0.000	0.000	0.000	0.000
89	A	246	ALA	0	-0.017	-0.010	37.250	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	247	ASN	0	0.004	0.006	40.391	0.001	0.001	0.000	0.000	0.000	0.000
91	A	248	ILE	0	0.006	0.025	38.648	0.000	0.000	0.000	0.000	0.000	0.000
92	A	249	ASP	-1	-0.886	-0.953	42.122	0.039	0.039	0.000	0.000	0.000	0.000
93	A	250	LYS	1	0.971	0.960	43.360	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	251	THR	0	-0.020	0.014	42.176	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	252	PRO	0	0.018	0.006	38.750	0.004	0.004	0.000	0.000	0.000	0.000
96	A	253	ILE	0	-0.031	-0.006	36.061	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	254	ALA	0	-0.002	-0.001	32.352	0.003	0.003	0.000	0.000	0.000	0.000
98	A	255	THR	0	-0.015	-0.003	30.558	0.004	0.004	0.000	0.000	0.000	0.000
99	A	256	ARG	1	0.886	0.933	26.023	-0.065	-0.065	0.000	0.000	0.000	0.000
100	A	257	GLY	0	0.066	0.031	24.899	0.004	0.004	0.000	0.000	0.000	0.000
101	A	258	ASN	0	0.014	0.001	18.151	-0.039	-0.039	0.000	0.000	0.000	0.000
102	A	259	GLY	0	0.057	0.037	21.761	0.009	0.009	0.000	0.000	0.000	0.000
103	A	260	SER	0	-0.055	-0.029	18.099	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	261	TYR	0	0.016	-0.007	19.938	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	262	PHE	0	0.038	0.025	16.103	0.029	0.029	0.000	0.000	0.000	0.000
106	A	263	ILE	0	-0.041	-0.009	19.984	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	264	LYS	1	0.933	0.979	17.716	-0.288	-0.288	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:158:SER)