FMO DATABASE

FMODB ID: 52GYZ

Calculation Name: 2BSE-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BSE

Chain ID: D

ChEMBL ID:

UniProt ID: Q71AW2

Base Structure: X-ray

Registration Date: 2023-06-26

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	121
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-998947.072838
FMO2-HF: Nuclear repulsion	951130.039543
FMO2-HF: Total energy	-47817.033295
FMO2-MP2: Total energy	-47953.557833

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(D:2:VAL)

Summations of interaction energy for fragment #1(D:2:VAL)

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.
-14.389	-5.931	3.793	-4.561	-7.687	-0.027

Interaction energy analysis for fragmet #1(D:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.016

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	D	4	LEU	0	-0.003	-0.010	3.804	0.324	2.205	-0.021	-0.822	-1.037	0.000
4	D	5	GLN	0	0.008	0.006	6.026	-0.107	-0.107	0.000	0.000	0.000	0.000
5	D	6	GLU	-1	-0.814	-0.925	9.746	-0.656	-0.656	0.000	0.000	0.000	0.000
6	D	7	SER	0	-0.007	-0.006	12.433	0.060	0.060	0.000	0.000	0.000	0.000
7	D	8	GLY	0	0.020	0.014	15.991	-0.012	-0.012	0.000	0.000	0.000	0.000
8	D	9	GLY	0	0.016	0.000	19.146	-0.026	-0.026	0.000	0.000	0.000	0.000
9	D	10	GLY	0	0.005	0.000	20.654	0.024	0.024	0.000	0.000	0.000	0.000
10	D	11	LEU	0	-0.014	-0.028	23.619	-0.005	-0.005	0.000	0.000	0.000	0.000
11	D	12	VAL	0	-0.031	-0.002	26.391	0.011	0.011	0.000	0.000	0.000	0.000
12	D	13	GLN	0	-0.006	0.001	28.823	-0.003	-0.003	0.000	0.000	0.000	0.000
13	D	14	ALA	0	0.069	0.033	31.087	-0.003	-0.003	0.000	0.000	0.000	0.000
14	D	15	GLY	0	-0.065	-0.026	31.844	0.007	0.007	0.000	0.000	0.000	0.000
15	D	16	GLY	0	-0.016	-0.002	30.719	0.005	0.005	0.000	0.000	0.000	0.000
16	D	17	SER	0	-0.001	-0.026	26.932	-0.007	-0.007	0.000	0.000	0.000	0.000
17	D	18	LEU	0	-0.016	-0.002	22.473	0.002	0.002	0.000	0.000	0.000	0.000
18	D	19	ARG	1	0.939	0.987	19.444	-0.015	-0.015	0.000	0.000	0.000	0.000
19	D	20	LEU	0	0.000	0.010	15.801	0.006	0.006	0.000	0.000	0.000	0.000
20	D	21	SER	0	-0.007	-0.009	14.574	0.032	0.032	0.000	0.000	0.000	0.000
21	D	22	CYS	0	-0.044	0.007	8.669	-0.072	-0.072	0.000	0.000	0.000	0.000
22	D	23	THR	0	-0.035	0.007	8.771	0.048	0.048	0.000	0.000	0.000	0.000
23	D	24	ALA	0	0.066	0.032	3.611	-0.447	-0.322	0.002	-0.042	-0.085	0.000
24	D	25	SER	0	-0.009	0.000	3.938	1.622	1.889	0.002	-0.064	-0.205	0.000
25	D	26	ARG	1	0.939	0.962	2.568	-6.110	-5.000	1.320	-0.582	-1.848	0.000
26	D	27	ARG	1	0.924	0.974	4.371	-0.962	-0.767	0.000	-0.029	-0.166	0.000
27	D	28	THR	0	-0.078	-0.050	2.710	-0.573	0.252	0.529	-0.310	-1.045	-0.001
28	D	29	GLY	0	0.040	0.022	5.285	-0.006	0.010	-0.001	-0.001	-0.013	0.000
29	D	30	SER	0	0.000	0.015	8.949	0.010	0.010	0.000	0.000	0.000	0.000
30	D	31	ASN	0	0.037	0.015	11.276	-0.099	-0.099	0.000	0.000	0.000	0.000
31	D	32	TRP	0	0.029	0.014	3.161	-0.251	0.106	0.020	-0.087	-0.290	0.000
32	D	33	CYS	0	-0.035	-0.006	8.939	0.106	0.106	0.000	0.000	0.000	0.000
33	D	34	MET	0	-0.027	0.000	7.308	-0.198	-0.198	0.000	0.000	0.000	0.000
34	D	35	GLY	0	0.017	0.001	9.416	0.150	0.150	0.000	0.000	0.000	0.000
35	D	36	TRP	0	0.010	-0.002	11.084	-0.097	-0.097	0.000	0.000	0.000	0.000
36	D	37	PHE	0	-0.002	-0.006	12.386	0.038	0.038	0.000	0.000	0.000	0.000
37	D	38	ARG	1	0.906	0.961	15.230	0.256	0.256	0.000	0.000	0.000	0.000
38	D	39	GLN	0	0.058	0.015	18.166	-0.039	-0.039	0.000	0.000	0.000	0.000
39	D	40	LEU	0	0.022	0.014	20.070	0.015	0.015	0.000	0.000	0.000	0.000
40	D	41	ALA	0	0.034	0.012	23.848	-0.012	-0.012	0.000	0.000	0.000	0.000
41	D	42	GLY	0	-0.008	0.004	24.824	0.018	0.018	0.000	0.000	0.000	0.000
42	D	43	LYS	1	0.914	0.954	24.473	0.260	0.260	0.000	0.000	0.000	0.000
43	D	44	GLU	-1	-0.960	-0.992	20.845	-0.392	-0.392	0.000	0.000	0.000	0.000
44	D	45	PRO	0	-0.053	-0.020	16.942	0.006	0.006	0.000	0.000	0.000	0.000
45	D	46	GLU	-1	-0.876	-0.923	18.810	-0.270	-0.270	0.000	0.000	0.000	0.000
46	D	47	LEU	0	-0.028	-0.006	13.803	-0.011	-0.011	0.000	0.000	0.000	0.000
47	D	48	VAL	0	-0.040	-0.020	17.018	0.052	0.052	0.000	0.000	0.000	0.000
48	D	49	VAL	0	-0.004	-0.010	15.565	0.047	0.047	0.000	0.000	0.000	0.000
49	D	50	ALA	0	0.028	0.013	13.684	-0.072	-0.072	0.000	0.000	0.000	0.000
50	D	51	LEU	0	-0.012	0.006	13.191	0.053	0.053	0.000	0.000	0.000	0.000
51	D	52	ASN	0	0.018	-0.021	12.604	0.014	0.014	0.000	0.000	0.000	0.000
52	D	53	PHE	0	-0.034	-0.051	10.908	0.094	0.094	0.000	0.000	0.000	0.000
53	D	54	ASP	-1	-0.887	-0.953	13.169	0.201	0.201	0.000	0.000	0.000	0.000
54	D	55	TYR	0	-0.035	-0.013	15.685	0.007	0.007	0.000	0.000	0.000	0.000
55	D	56	ASP	-1	-0.969	-0.962	17.263	0.031	0.031	0.000	0.000	0.000	0.000
56	D	57	MET	0	0.023	0.018	17.773	-0.016	-0.016	0.000	0.000	0.000	0.000
57	D	58	THR	0	-0.032	-0.024	17.357	-0.021	-0.021	0.000	0.000	0.000	0.000
58	D	59	TYR	0	-0.015	0.008	17.919	0.016	0.016	0.000	0.000	0.000	0.000
59	D	60	TYR	0	-0.022	-0.021	18.889	-0.016	-0.016	0.000	0.000	0.000	0.000
60	D	61	ALA	0	0.065	0.044	21.293	0.007	0.007	0.000	0.000	0.000	0.000
61	D	62	ASP	-1	-0.873	-0.955	22.894	-0.133	-0.133	0.000	0.000	0.000	0.000
62	D	63	SER	0	-0.023	-0.003	24.520	0.009	0.009	0.000	0.000	0.000	0.000
63	D	64	VAL	0	-0.037	-0.032	21.660	0.007	0.007	0.000	0.000	0.000	0.000
64	D	65	LYS	1	0.975	0.993	24.964	0.124	0.124	0.000	0.000	0.000	0.000
65	D	66	GLY	0	-0.021	-0.002	26.109	0.006	0.006	0.000	0.000	0.000	0.000
66	D	67	ARG	1	0.800	0.896	26.709	0.137	0.137	0.000	0.000	0.000	0.000
67	D	68	PHE	0	0.022	0.008	20.781	0.003	0.003	0.000	0.000	0.000	0.000
68	D	69	THR	0	-0.037	-0.019	21.740	0.006	0.006	0.000	0.000	0.000	0.000
69	D	70	VAL	0	0.020	0.003	15.209	-0.005	-0.005	0.000	0.000	0.000	0.000
70	D	71	SER	0	-0.001	0.010	17.405	0.019	0.019	0.000	0.000	0.000	0.000
71	D	72	ARG	1	1.005	1.004	13.870	-0.222	-0.222	0.000	0.000	0.000	0.000
72	D	73	ASP	-1	-0.807	-0.887	14.916	0.195	0.195	0.000	0.000	0.000	0.000
73	D	74	SER	0	-0.043	-0.044	15.567	-0.011	-0.011	0.000	0.000	0.000	0.000
74	D	75	GLY	0	-0.005	0.023	14.716	0.056	0.056	0.000	0.000	0.000	0.000
75	D	76	LYS	1	0.911	0.946	13.473	-0.237	-0.237	0.000	0.000	0.000	0.000
76	D	77	ASN	0	-0.025	-0.007	7.890	-0.169	-0.169	0.000	0.000	0.000	0.000
77	D	78	THR	0	0.036	0.002	8.886	0.036	0.036	0.000	0.000	0.000	0.000
78	D	79	VAL	0	-0.015	-0.006	11.120	-0.003	-0.003	0.000	0.000	0.000	0.000
79	D	80	TYR	0	-0.062	-0.059	12.837	-0.027	-0.027	0.000	0.000	0.000	0.000
80	D	81	LEU	0	0.023	0.007	16.050	-0.012	-0.012	0.000	0.000	0.000	0.000
81	D	82	GLN	0	-0.042	-0.011	17.928	0.010	0.010	0.000	0.000	0.000	0.000
82	D	83	MET	0	0.002	0.004	20.414	-0.014	-0.014	0.000	0.000	0.000	0.000
83	D	84	ASN	0	0.060	0.021	23.544	0.014	0.014	0.000	0.000	0.000	0.000
84	D	85	SER	0	0.004	-0.006	27.309	-0.008	-0.008	0.000	0.000	0.000	0.000
85	D	86	LEU	0	-0.005	0.004	24.648	-0.007	-0.007	0.000	0.000	0.000	0.000
86	D	87	LYS	1	0.969	0.996	28.645	0.117	0.117	0.000	0.000	0.000	0.000
87	D	88	PRO	0	0.059	0.002	29.089	-0.008	-0.008	0.000	0.000	0.000	0.000
88	D	89	GLU	-1	-0.947	-0.968	29.214	-0.134	-0.134	0.000	0.000	0.000	0.000
89	D	90	ASP	-1	-0.845	-0.912	24.905	-0.171	-0.171	0.000	0.000	0.000	0.000
90	D	91	THR	0	-0.063	-0.016	24.066	-0.016	-0.016	0.000	0.000	0.000	0.000
91	D	92	ALA	0	0.019	0.005	21.588	-0.003	-0.003	0.000	0.000	0.000	0.000
92	D	93	ILE	0	-0.021	0.001	17.168	0.012	0.012	0.000	0.000	0.000	0.000
93	D	94	TYR	0	-0.050	-0.027	16.300	-0.026	-0.026	0.000	0.000	0.000	0.000
94	D	95	TYR	0	0.033	0.016	12.103	0.009	0.009	0.000	0.000	0.000	0.000
95	D	97	ALA	0	0.009	0.017	7.785	-0.277	-0.277	0.000	0.000	0.000	0.000
96	D	98	ALA	0	0.005	-0.014	4.126	0.275	0.339	-0.001	-0.008	-0.055	0.000
97	D	99	ARG	1	0.880	0.954	5.594	0.053	0.053	0.000	0.000	0.000	0.000
98	D	100	SER	0	-0.055	-0.003	7.203	0.317	0.317	0.000	0.000	0.000	0.000
99	D	101	GLY	0	0.037	0.008	8.909	-0.039	-0.039	0.000	0.000	0.000	0.000
100	D	102	GLY	0	-0.025	-0.008	12.336	0.039	0.039	0.000	0.000	0.000	0.000
101	D	103	PHE	0	0.016	-0.009	12.958	-0.093	-0.093	0.000	0.000	0.000	0.000
102	D	104	SER	0	0.028	0.017	13.462	0.051	0.051	0.000	0.000	0.000	0.000
103	D	105	SER	0	0.049	0.024	14.987	-0.038	-0.038	0.000	0.000	0.000	0.000
104	D	106	ASN	0	-0.001	0.000	15.343	-0.020	-0.020	0.000	0.000	0.000	0.000
105	D	107	ARG	1	1.006	0.994	11.809	0.644	0.644	0.000	0.000	0.000	0.000
106	D	108	GLU	-1	-0.954	-0.982	10.859	-0.858	-0.858	0.000	0.000	0.000	0.000
107	D	109	LEU	0	-0.012	0.003	7.370	0.068	0.068	0.000	0.000	0.000	0.000
108	D	110	TYR	0	-0.041	-0.032	7.411	0.271	0.271	0.000	0.000	0.000	0.000
109	D	111	ASP	-1	-0.860	-0.944	3.276	-2.505	-1.783	0.060	-0.253	-0.528	-0.001
110	D	112	GLY	0	-0.019	0.002	2.544	-6.294	-3.566	1.851	-2.367	-2.211	-0.025
111	D	113	TRP	0	-0.002	-0.022	3.549	1.251	1.419	0.032	0.004	-0.204	0.000
112	D	114	GLY	0	-0.007	-0.001	7.058	-0.044	-0.044	0.000	0.000	0.000	0.000
113	D	115	GLN	0	-0.029	-0.030	9.412	0.066	0.066	0.000	0.000	0.000	0.000
114	D	116	GLY	0	-0.016	0.013	12.019	0.070	0.070	0.000	0.000	0.000	0.000
115	D	117	THR	0	-0.057	-0.020	14.702	0.065	0.065	0.000	0.000	0.000	0.000
116	D	118	GLN	0	0.026	0.004	17.218	-0.004	-0.004	0.000	0.000	0.000	0.000
117	D	119	VAL	0	0.010	0.017	20.038	0.026	0.026	0.000	0.000	0.000	0.000
118	D	120	THR	0	-0.015	-0.007	22.633	-0.004	-0.004	0.000	0.000	0.000	0.000
119	D	121	VAL	0	0.034	0.020	26.357	0.011	0.011	0.000	0.000	0.000	0.000
120	D	122	SER	0	-0.001	-0.020	28.982	0.001	0.001	0.000	0.000	0.000	0.000
121	D	123	SER	0	0.006	0.017	32.505	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:VAL)