FMO DATABASE

FMODB ID: YZ792

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1000761.666957
FMO2-HF: Nuclear repulsion	952943.761654
FMO2-HF: Total energy	-47817.905303
FMO2-MP2: Total energy	-47954.448469

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.
-14.155	-5.138	3.036	-4.565	-7.49	-0.026

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 : -0.003 / q_NPA : -0.014

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

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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	0.000	-0.003	3.706	0.410	2.362	-0.019	-0.843	-1.090	0.001
4	D	5	GLN	0	0.005	0.003	6.041	-0.155	-0.155	0.000	0.000	0.000	0.000
5	D	6	GLU	-1	-0.800	-0.912	9.764	-0.585	-0.585	0.000	0.000	0.000	0.000
6	D	7	SER	0	0.006	-0.004	12.447	0.054	0.054	0.000	0.000	0.000	0.000
7	D	8	GLY	0	0.013	0.016	16.006	-0.012	-0.012	0.000	0.000	0.000	0.000
8	D	9	GLY	0	0.017	0.002	19.158	-0.024	-0.024	0.000	0.000	0.000	0.000
9	D	10	GLY	0	0.011	0.002	20.664	0.022	0.022	0.000	0.000	0.000	0.000
10	D	11	LEU	0	-0.030	-0.032	23.629	-0.006	-0.006	0.000	0.000	0.000	0.000
11	D	12	VAL	0	-0.030	-0.006	26.506	0.011	0.011	0.000	0.000	0.000	0.000
12	D	13	GLN	0	0.010	0.009	28.832	-0.003	-0.003	0.000	0.000	0.000	0.000
13	D	14	ALA	0	0.063	0.028	31.094	-0.002	-0.002	0.000	0.000	0.000	0.000
14	D	15	GLY	0	-0.064	-0.026	31.858	0.007	0.007	0.000	0.000	0.000	0.000
15	D	16	GLY	0	-0.017	-0.002	30.727	0.005	0.005	0.000	0.000	0.000	0.000
16	D	17	SER	0	-0.014	-0.043	26.844	-0.005	-0.005	0.000	0.000	0.000	0.000
17	D	18	LEU	0	-0.030	-0.005	22.417	0.002	0.002	0.000	0.000	0.000	0.000
18	D	19	ARG	1	0.917	0.976	18.791	-0.047	-0.047	0.000	0.000	0.000	0.000
19	D	20	LEU	0	0.004	0.014	15.889	0.006	0.006	0.000	0.000	0.000	0.000
20	D	21	SER	0	-0.014	-0.014	14.577	0.029	0.029	0.000	0.000	0.000	0.000
21	D	22	CYS	0	-0.053	0.003	8.735	-0.053	-0.053	0.000	0.000	0.000	0.000
22	D	23	THR	0	-0.038	0.005	8.789	0.081	0.081	0.000	0.000	0.000	0.000
23	D	24	ALA	0	0.062	0.027	3.677	-0.386	-0.272	0.002	-0.039	-0.077	0.000
24	D	25	SER	0	-0.019	-0.003	4.175	1.486	1.793	0.003	-0.095	-0.216	0.000
25	D	26	ARG	1	0.928	0.961	2.992	-5.851	-4.346	0.415	-0.526	-1.394	0.000
26	D	27	ARG	1	0.894	0.945	4.380	-0.810	-0.627	0.000	-0.029	-0.154	0.000
27	D	28	THR	0	-0.071	-0.074	2.688	-0.523	0.288	0.673	-0.327	-1.157	-0.001
28	D	29	GLY	0	0.039	0.024	5.220	-0.029	-0.010	-0.001	-0.002	-0.016	0.000
29	D	30	SER	0	0.010	0.022	8.953	0.046	0.046	0.000	0.000	0.000	0.000
30	D	31	ASN	0	0.019	0.018	11.284	-0.102	-0.102	0.000	0.000	0.000	0.000
31	D	32	TRP	0	0.010	0.010	3.060	-0.304	0.080	0.029	-0.094	-0.319	0.000
32	D	33	CYS	0	-0.055	-0.016	8.928	0.106	0.106	0.000	0.000	0.000	0.000
33	D	34	MET	0	0.005	0.008	7.078	-0.185	-0.185	0.000	0.000	0.000	0.000
34	D	35	GLY	0	0.000	-0.004	9.414	0.138	0.138	0.000	0.000	0.000	0.000
35	D	36	TRP	0	0.013	-0.001	11.083	-0.083	-0.083	0.000	0.000	0.000	0.000
36	D	37	PHE	0	-0.009	-0.006	12.075	0.038	0.038	0.000	0.000	0.000	0.000
37	D	38	ARG	1	0.832	0.898	15.224	0.248	0.248	0.000	0.000	0.000	0.000
38	D	39	GLN	0	0.057	0.014	18.064	-0.043	-0.043	0.000	0.000	0.000	0.000
39	D	40	LEU	0	0.012	0.011	20.065	0.016	0.016	0.000	0.000	0.000	0.000
40	D	41	ALA	0	0.040	0.013	23.843	-0.012	-0.012	0.000	0.000	0.000	0.000
41	D	42	GLY	0	-0.005	0.004	24.825	0.017	0.017	0.000	0.000	0.000	0.000
42	D	43	LYS	1	0.802	0.893	23.398	0.263	0.263	0.000	0.000	0.000	0.000
43	D	44	GLU	-1	-0.890	-0.958	20.764	-0.388	-0.388	0.000	0.000	0.000	0.000
44	D	45	PRO	0	-0.044	-0.012	16.910	0.014	0.014	0.000	0.000	0.000	0.000
45	D	46	GLU	-1	-0.800	-0.864	18.791	-0.241	-0.241	0.000	0.000	0.000	0.000
46	D	47	LEU	0	-0.010	0.008	13.794	-0.005	-0.005	0.000	0.000	0.000	0.000
47	D	48	VAL	0	-0.026	-0.015	17.003	0.049	0.049	0.000	0.000	0.000	0.000
48	D	49	VAL	0	-0.003	-0.009	15.621	0.044	0.044	0.000	0.000	0.000	0.000
49	D	50	ALA	0	0.028	0.018	13.699	-0.068	-0.068	0.000	0.000	0.000	0.000
50	D	51	LEU	0	-0.008	0.005	13.186	0.049	0.049	0.000	0.000	0.000	0.000
51	D	52	ASN	0	0.008	-0.021	12.600	0.008	0.008	0.000	0.000	0.000	0.000
52	D	53	PHE	0	0.012	-0.033	10.880	0.077	0.077	0.000	0.000	0.000	0.000
53	D	54	ASP	-1	-0.839	-0.909	12.981	0.215	0.215	0.000	0.000	0.000	0.000
54	D	55	TYR	0	-0.015	-0.008	15.696	0.004	0.004	0.000	0.000	0.000	0.000
55	D	56	ASP	-1	-0.884	-0.917	17.257	0.077	0.077	0.000	0.000	0.000	0.000
56	D	57	MET	0	-0.017	0.005	17.775	-0.016	-0.016	0.000	0.000	0.000	0.000
57	D	58	THR	0	-0.008	-0.016	17.353	-0.016	-0.016	0.000	0.000	0.000	0.000
58	D	59	TYR	0	-0.019	0.008	17.890	0.013	0.013	0.000	0.000	0.000	0.000
59	D	60	TYR	0	0.031	0.008	18.884	-0.016	-0.016	0.000	0.000	0.000	0.000
60	D	61	ALA	0	0.066	0.043	21.282	0.007	0.007	0.000	0.000	0.000	0.000
61	D	62	ASP	-1	-0.803	-0.908	22.887	-0.124	-0.124	0.000	0.000	0.000	0.000
62	D	63	SER	0	-0.027	-0.001	24.786	0.010	0.010	0.000	0.000	0.000	0.000
63	D	64	VAL	0	0.001	-0.010	21.651	0.007	0.007	0.000	0.000	0.000	0.000
64	D	65	LYS	1	0.829	0.899	24.834	0.139	0.139	0.000	0.000	0.000	0.000
65	D	66	GLY	0	-0.023	0.000	26.122	0.005	0.005	0.000	0.000	0.000	0.000
66	D	67	ARG	1	0.733	0.846	26.479	0.123	0.123	0.000	0.000	0.000	0.000
67	D	68	PHE	0	0.025	0.000	20.728	0.004	0.004	0.000	0.000	0.000	0.000
68	D	69	THR	0	-0.037	-0.016	21.744	0.005	0.005	0.000	0.000	0.000	0.000
69	D	70	VAL	0	0.012	-0.003	15.177	-0.003	-0.003	0.000	0.000	0.000	0.000
70	D	71	SER	0	-0.011	0.007	17.414	0.017	0.017	0.000	0.000	0.000	0.000
71	D	72	ARG	1	0.920	0.952	14.164	-0.187	-0.187	0.000	0.000	0.000	0.000
72	D	73	ASP	-1	-0.826	-0.881	14.933	0.237	0.237	0.000	0.000	0.000	0.000
73	D	74	SER	0	0.034	-0.005	15.578	-0.018	-0.018	0.000	0.000	0.000	0.000
74	D	75	GLY	0	-0.022	0.013	14.728	0.060	0.060	0.000	0.000	0.000	0.000
75	D	76	LYS	1	0.862	0.902	13.490	-0.266	-0.266	0.000	0.000	0.000	0.000
76	D	77	ASN	0	-0.033	-0.009	6.299	-0.336	-0.336	0.000	0.000	0.000	0.000
77	D	78	THR	0	0.031	0.008	8.901	0.067	0.067	0.000	0.000	0.000	0.000
78	D	79	VAL	0	-0.018	-0.012	11.094	-0.017	-0.017	0.000	0.000	0.000	0.000
79	D	80	TYR	0	-0.026	-0.052	12.846	-0.019	-0.019	0.000	0.000	0.000	0.000
80	D	81	LEU	0	0.020	0.008	16.059	-0.015	-0.015	0.000	0.000	0.000	0.000
81	D	82	GLN	0	-0.057	-0.022	17.934	0.010	0.010	0.000	0.000	0.000	0.000
82	D	83	MET	0	0.000	0.005	20.790	-0.016	-0.016	0.000	0.000	0.000	0.000
83	D	84	ASN	0	0.080	0.043	23.550	0.011	0.011	0.000	0.000	0.000	0.000
84	D	85	SER	0	0.028	0.011	27.314	-0.008	-0.008	0.000	0.000	0.000	0.000
85	D	86	LEU	0	-0.008	0.017	24.581	-0.008	-0.008	0.000	0.000	0.000	0.000
86	D	87	LYS	1	0.848	0.914	28.649	0.112	0.112	0.000	0.000	0.000	0.000
87	D	88	PRO	0	0.058	0.003	29.091	-0.007	-0.007	0.000	0.000	0.000	0.000
88	D	89	GLU	-1	-0.836	-0.898	29.029	-0.120	-0.120	0.000	0.000	0.000	0.000
89	D	90	ASP	-1	-0.786	-0.863	24.802	-0.149	-0.149	0.000	0.000	0.000	0.000
90	D	91	THR	0	-0.056	-0.014	24.067	-0.014	-0.014	0.000	0.000	0.000	0.000
91	D	92	ALA	0	0.017	0.003	21.602	-0.004	-0.004	0.000	0.000	0.000	0.000
92	D	93	ILE	0	-0.016	0.001	17.180	0.015	0.015	0.000	0.000	0.000	0.000
93	D	94	TYR	0	-0.058	-0.042	16.336	-0.027	-0.027	0.000	0.000	0.000	0.000
94	D	95	TYR	0	0.025	0.014	12.127	0.025	0.025	0.000	0.000	0.000	0.000
95	D	97	ALA	0	0.009	0.012	7.765	-0.267	-0.267	0.000	0.000	0.000	0.000
96	D	98	ALA	0	0.009	-0.010	4.116	0.278	0.345	-0.001	-0.009	-0.058	0.000
97	D	99	ARG	1	0.859	0.937	5.577	0.064	0.064	0.000	0.000	0.000	0.000
98	D	100	SER	0	-0.055	-0.019	7.185	0.353	0.353	0.000	0.000	0.000	0.000
99	D	101	GLY	0	0.029	0.003	8.916	-0.048	-0.048	0.000	0.000	0.000	0.000
100	D	102	GLY	0	-0.010	-0.001	12.344	0.039	0.039	0.000	0.000	0.000	0.000
101	D	103	PHE	0	-0.003	-0.016	12.942	-0.094	-0.094	0.000	0.000	0.000	0.000
102	D	104	SER	0	0.028	0.024	13.363	0.051	0.051	0.000	0.000	0.000	0.000
103	D	105	SER	0	0.042	0.021	14.977	-0.042	-0.042	0.000	0.000	0.000	0.000
104	D	106	ASN	0	0.006	0.009	15.420	-0.024	-0.024	0.000	0.000	0.000	0.000
105	D	107	ARG	1	0.994	0.993	12.175	0.605	0.605	0.000	0.000	0.000	0.000
106	D	108	GLU	-1	-0.957	-0.983	10.858	-0.873	-0.873	0.000	0.000	0.000	0.000
107	D	109	LEU	0	-0.007	0.001	7.750	0.057	0.057	0.000	0.000	0.000	0.000
108	D	110	TYR	0	-0.028	-0.028	7.406	0.282	0.282	0.000	0.000	0.000	0.000
109	D	111	ASP	-1	-0.836	-0.911	2.843	-2.732	-1.895	0.143	-0.300	-0.680	-0.001
110	D	112	GLY	0	-0.021	0.000	2.549	-6.286	-3.625	1.760	-2.305	-2.115	-0.025
111	D	113	TRP	0	0.001	-0.020	3.542	1.218	1.395	0.032	0.004	-0.214	0.000
112	D	114	GLY	0	-0.008	0.000	7.055	-0.015	-0.015	0.000	0.000	0.000	0.000
113	D	115	GLN	0	-0.016	-0.023	9.408	0.050	0.050	0.000	0.000	0.000	0.000
114	D	116	GLY	0	-0.017	0.001	12.038	0.058	0.058	0.000	0.000	0.000	0.000
115	D	117	THR	0	-0.043	-0.016	14.699	0.061	0.061	0.000	0.000	0.000	0.000
116	D	118	GLN	0	0.018	0.006	17.225	-0.004	-0.004	0.000	0.000	0.000	0.000
117	D	119	VAL	0	0.022	0.024	19.996	0.026	0.026	0.000	0.000	0.000	0.000
118	D	120	THR	0	-0.022	-0.009	22.639	-0.004	-0.004	0.000	0.000	0.000	0.000
119	D	121	VAL	0	0.026	0.017	26.362	0.011	0.011	0.000	0.000	0.000	0.000
120	D	122	SER	0	-0.027	-0.010	28.986	-0.001	-0.001	0.000	0.000	0.000	0.000
121	D	123	SER	0	0.042	0.016	32.511	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)