FMO DATABASE

FMODB ID: N9N2Q

Calculation Name: 1BGC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BGC

Chain ID: A

ChEMBL ID:

UniProt ID: P35833

Base Structure: X-ray

Registration Date: 2023-06-22

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	156
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1495063.81828
FMO2-HF: Nuclear repulsion	1433523.081629
FMO2-HF: Total energy	-61540.736652
FMO2-MP2: Total energy	-61717.792229

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:9:SER)

Summations of interaction energy for fragment #1(A:9: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.
-10.221	-12	17.828	-7.511	-8.537	-0.023

Interaction energy analysis for fragmet #1(A:9:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.003

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	11	PRO	0	0.053	0.021	3.578	-1.515	0.223	-0.008	-0.898	-0.831	0.004
4	A	12	GLN	0	0.072	0.011	5.874	0.273	0.273	0.000	0.000	0.000	0.000
5	A	13	SER	0	-0.002	0.003	8.082	0.115	0.115	0.000	0.000	0.000	0.000
6	A	14	PHE	0	0.074	0.041	7.848	0.121	0.121	0.000	0.000	0.000	0.000
7	A	15	LEU	0	0.030	0.006	6.690	0.246	0.246	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.033	-0.016	9.796	0.159	0.159	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.912	0.955	12.979	0.458	0.458	0.000	0.000	0.000	0.000
10	A	18	CYS	0	0.021	0.009	11.561	0.074	0.074	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.070	-0.031	13.823	0.080	0.080	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.874	-0.926	15.557	-0.271	-0.271	0.000	0.000	0.000	0.000
13	A	21	GLN	0	0.070	0.021	16.491	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	22	VAL	0	-0.019	0.009	15.685	0.031	0.031	0.000	0.000	0.000	0.000
15	A	23	ARG	1	0.936	0.958	18.663	0.126	0.126	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.794	0.897	21.195	0.173	0.173	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.048	0.024	19.536	0.016	0.016	0.000	0.000	0.000	0.000
18	A	26	GLN	0	-0.054	-0.031	20.707	0.009	0.009	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.023	-0.005	24.309	0.013	0.013	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.784	-0.893	26.342	-0.129	-0.129	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.000	-0.005	27.021	0.008	0.008	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.057	-0.030	28.424	0.009	0.009	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.721	-0.831	30.424	-0.058	-0.058	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.024	-0.014	30.647	0.006	0.006	0.000	0.000	0.000	0.000
25	A	33	GLN	0	-0.001	-0.013	30.499	0.008	0.008	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.910	-0.945	34.376	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	35	ARG	1	0.828	0.887	36.456	0.071	0.071	0.000	0.000	0.000	0.000
28	A	36	LEU	0	-0.001	-0.001	34.747	0.003	0.003	0.000	0.000	0.000	0.000
29	A	37	CYS	0	-0.054	-0.009	38.570	0.002	0.002	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.025	-0.026	40.456	0.003	0.003	0.000	0.000	0.000	0.000
31	A	39	ALA	0	0.000	-0.008	41.852	0.002	0.002	0.000	0.000	0.000	0.000
32	A	40	HIS	0	-0.067	-0.049	40.648	0.004	0.004	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.849	0.931	43.453	0.030	0.030	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.020	0.009	39.385	0.003	0.003	0.000	0.000	0.000	0.000
35	A	44	HIS	1	0.938	0.974	38.307	0.010	0.010	0.000	0.000	0.000	0.000
36	A	45	PRO	0	0.083	0.030	33.196	0.001	0.001	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.909	-0.949	32.883	0.011	0.011	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.941	-0.976	35.675	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	48	LEU	0	0.015	-0.010	36.277	0.000	0.000	0.000	0.000	0.000	0.000
40	A	49	MET	0	-0.004	0.010	29.786	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.044	-0.008	34.242	0.001	0.001	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.013	-0.015	36.718	0.000	0.000	0.000	0.000	0.000	0.000
43	A	52	ARG	1	0.833	0.904	28.094	0.008	0.008	0.000	0.000	0.000	0.000
44	A	53	HIS	0	0.005	-0.003	33.852	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	54	SER	0	-0.002	-0.008	34.839	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.032	-0.010	35.373	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	56	GLY	0	0.010	0.026	33.958	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.028	-0.006	28.946	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.038	0.031	26.533	0.009	0.009	0.000	0.000	0.000	0.000
50	A	59	GLN	0	0.024	0.003	22.746	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.025	0.021	19.432	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	61	PRO	0	-0.047	-0.027	18.623	0.016	0.016	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.069	0.024	13.990	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	63	SER	0	0.004	0.003	14.898	0.038	0.038	0.000	0.000	0.000	0.000
55	A	64	SER	0	0.022	0.014	10.892	0.050	0.050	0.000	0.000	0.000	0.000
56	A	65	CYS	0	-0.033	-0.004	7.695	0.071	0.071	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.077	-0.033	11.604	0.053	0.053	0.000	0.000	0.000	0.000
58	A	67	SER	0	0.064	0.000	12.223	0.032	0.032	0.000	0.000	0.000	0.000
59	A	68	GLN	0	-0.029	-0.012	13.312	0.088	0.088	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.044	-0.018	13.949	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	70	LEU	0	-0.018	0.014	7.558	-0.100	-0.100	0.000	0.000	0.000	0.000
62	A	71	GLN	0	0.017	-0.002	7.935	0.027	0.027	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.034	0.034	1.955	-1.115	-2.254	6.468	-2.125	-3.204	0.011
64	A	73	ARG	1	0.980	0.996	5.042	0.319	0.322	-0.001	-0.001	-0.001	0.000
65	A	74	GLY	0	0.018	0.002	7.514	0.069	0.069	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.066	0.015	5.210	0.035	0.035	0.000	0.000	0.000	0.000
67	A	77	ASN	0	0.033	0.008	8.983	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	78	GLN	0	-0.015	-0.004	11.899	0.073	0.073	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.004	0.005	11.019	0.035	0.035	0.000	0.000	0.000	0.000
70	A	80	HIS	0	0.064	0.031	13.111	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.006	-0.007	14.882	0.029	0.029	0.000	0.000	0.000	0.000
72	A	82	GLY	0	-0.021	-0.027	16.896	0.025	0.025	0.000	0.000	0.000	0.000
73	A	83	LEU	0	0.004	0.000	15.828	0.023	0.023	0.000	0.000	0.000	0.000
74	A	84	PHE	0	0.041	0.022	18.703	0.014	0.014	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.050	-0.007	21.287	0.017	0.017	0.000	0.000	0.000	0.000
76	A	86	TYR	0	0.012	-0.013	21.093	0.018	0.018	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.018	0.013	21.456	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.015	0.014	25.126	0.008	0.008	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.013	-0.035	26.208	0.011	0.011	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.028	-0.014	26.201	0.009	0.009	0.000	0.000	0.000	0.000
81	A	91	GLN	0	0.016	0.024	29.433	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	ALA	0	-0.031	-0.016	31.285	0.006	0.006	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.059	-0.025	31.844	0.008	0.008	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.024	-0.006	34.888	0.005	0.005	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.064	0.029	35.390	0.003	0.003	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.026	0.001	34.119	0.003	0.003	0.000	0.000	0.000	0.000
87	A	97	SER	0	-0.052	-0.051	38.204	0.005	0.005	0.000	0.000	0.000	0.000
88	A	98	PRO	0	0.028	0.008	40.199	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.868	-0.934	41.713	-0.050	-0.050	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.060	-0.043	36.142	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	101	ALA	0	0.017	0.030	36.170	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	102	PRO	0	0.039	0.007	35.254	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	103	THR	0	-0.008	0.004	32.705	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.034	-0.014	30.782	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.879	-0.929	30.396	-0.112	-0.112	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.048	-0.020	28.620	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.015	0.010	25.508	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.030	-0.018	25.594	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	109	LEU	0	0.011	0.025	25.279	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	110	ASP	-1	-0.805	-0.897	23.295	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.075	-0.049	21.075	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	112	THR	0	-0.008	-0.028	20.155	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	113	ASP	-1	-0.918	-0.949	20.294	-0.338	-0.338	0.000	0.000	0.000	0.000
104	A	114	PHE	0	-0.070	-0.034	13.895	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	115	ALA	0	0.028	-0.003	15.721	-0.060	-0.060	0.000	0.000	0.000	0.000
106	A	116	THR	0	-0.015	-0.006	15.757	-0.041	-0.041	0.000	0.000	0.000	0.000
107	A	117	ASN	0	-0.013	-0.009	14.358	-0.059	-0.059	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.069	-0.020	10.554	-0.134	-0.134	0.000	0.000	0.000	0.000
109	A	119	TRP	0	0.014	-0.004	11.043	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.039	0.010	12.536	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	121	GLN	0	-0.025	0.006	7.181	-0.440	-0.440	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.054	-0.031	8.076	-0.244	-0.244	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.909	-0.933	9.132	-0.749	-0.749	0.000	0.000	0.000	0.000
114	A	124	ASP	-1	-0.998	-1.002	9.780	-1.004	-1.004	0.000	0.000	0.000	0.000
115	A	125	LEU	0	-0.111	-0.042	3.796	-0.774	-0.489	0.002	-0.064	-0.223	0.000
116	A	126	GLY	0	-0.036	-0.038	7.024	0.121	0.121	0.000	0.000	0.000	0.000
117	A	127	ALA	0	-0.030	-0.015	9.039	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.070	0.031	12.217	0.057	0.057	0.000	0.000	0.000	0.000
119	A	129	PRO	0	-0.062	-0.013	13.259	0.043	0.043	0.000	0.000	0.000	0.000
120	A	137	ALA	0	0.000	-0.003	28.196	0.001	0.001	0.000	0.000	0.000	0.000
121	A	138	MET	0	-0.027	-0.018	26.552	0.000	0.000	0.000	0.000	0.000	0.000
122	A	139	PRO	0	0.000	0.016	30.892	0.003	0.003	0.000	0.000	0.000	0.000
123	A	140	THR	0	0.018	0.007	34.010	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	141	PHE	0	0.008	-0.005	32.617	0.005	0.005	0.000	0.000	0.000	0.000
125	A	142	THR	0	0.023	0.013	38.093	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	143	SER	0	0.011	0.004	41.739	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	144	ALA	0	0.059	0.018	41.746	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	145	PHE	0	0.009	0.006	41.461	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	146	GLN	0	0.071	0.028	39.057	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	147	ARG	1	0.935	0.982	37.363	0.048	0.048	0.000	0.000	0.000	0.000
131	A	148	ARG	1	0.947	0.977	36.750	0.035	0.035	0.000	0.000	0.000	0.000
132	A	149	ALA	0	0.006	-0.005	36.961	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	150	GLY	0	0.025	0.011	34.075	0.001	0.001	0.000	0.000	0.000	0.000
134	A	151	GLY	0	0.042	0.018	32.492	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	152	VAL	0	-0.007	0.009	31.948	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	153	LEU	0	-0.017	-0.018	31.382	0.001	0.001	0.000	0.000	0.000	0.000
137	A	154	VAL	0	0.003	0.003	27.119	0.002	0.002	0.000	0.000	0.000	0.000
138	A	155	ALA	0	0.020	0.017	26.894	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	156	SER	0	0.013	-0.001	26.751	0.002	0.002	0.000	0.000	0.000	0.000
140	A	157	GLN	0	-0.077	-0.038	25.223	0.017	0.017	0.000	0.000	0.000	0.000
141	A	158	LEU	0	0.020	0.031	21.365	0.005	0.005	0.000	0.000	0.000	0.000
142	A	159	HIS	0	-0.005	-0.008	21.804	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	160	ARG	1	1.004	0.994	21.654	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	161	PHE	0	-0.042	-0.022	16.657	0.020	0.020	0.000	0.000	0.000	0.000
145	A	162	LEU	0	0.073	0.021	16.788	0.004	0.004	0.000	0.000	0.000	0.000
146	A	163	GLU	-1	-0.903	-0.940	16.657	0.009	0.009	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.082	-0.047	16.163	0.034	0.034	0.000	0.000	0.000	0.000
148	A	165	ALA	0	0.050	0.027	13.363	0.055	0.055	0.000	0.000	0.000	0.000
149	A	166	TYR	0	0.018	0.023	12.028	0.068	0.068	0.000	0.000	0.000	0.000
150	A	167	ARG	1	0.934	0.973	11.408	-0.224	-0.224	0.000	0.000	0.000	0.000
151	A	168	GLY	0	0.012	0.004	10.562	0.099	0.099	0.000	0.000	0.000	0.000
152	A	169	LEU	0	0.031	-0.007	7.735	0.258	0.258	0.000	0.000	0.000	0.000
153	A	170	ARG	1	0.869	0.924	6.541	0.088	0.088	0.000	0.000	0.000	0.000
154	A	171	TYR	0	-0.042	-0.014	7.160	-0.087	-0.087	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.012	0.003	3.399	-0.856	0.385	0.038	-0.548	-0.731	0.002
156	A	173	ALA	0	-0.001	0.024	1.868	-5.145	-9.052	11.329	-3.875	-3.547	-0.040

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER)