FMO DATABASE

FMODB ID: JLQ29

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:

Apendix: None

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	156
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1495083.077452
FMO2-HF: Nuclear repulsion	1433541.276421
FMO2-HF: Total energy	-61541.801031
FMO2-MP2: Total energy	-61718.833736

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.
-21.678	-21.995	16.988	-8.577	-8.092	-0.045

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 : -0.020 / q_NPA : -0.011

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	0.042	0.025	3.723	-2.109	-0.468	-0.012	-0.826	-0.803	0.004
4	A	12	GLN	0	0.066	0.000	5.964	0.248	0.248	0.000	0.000	0.000	0.000
5	A	13	SER	0	-0.013	-0.002	8.200	0.238	0.238	0.000	0.000	0.000	0.000
6	A	14	PHE	0	0.108	0.054	7.806	0.268	0.268	0.000	0.000	0.000	0.000
7	A	15	LEU	0	0.002	0.010	7.168	0.412	0.412	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.013	-0.016	9.799	0.267	0.267	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.879	0.925	13.148	0.549	0.549	0.000	0.000	0.000	0.000
10	A	18	CYS	0	0.008	0.002	11.348	0.163	0.163	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.082	-0.035	13.653	0.107	0.107	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.852	-0.907	15.372	-0.316	-0.316	0.000	0.000	0.000	0.000
13	A	21	GLN	0	0.046	0.017	16.983	0.023	0.023	0.000	0.000	0.000	0.000
14	A	22	VAL	0	-0.013	0.004	15.835	0.053	0.053	0.000	0.000	0.000	0.000
15	A	23	ARG	1	0.911	0.949	18.523	0.275	0.275	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.769	0.887	21.032	0.170	0.170	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.049	0.023	19.876	0.025	0.025	0.000	0.000	0.000	0.000
18	A	26	GLN	0	-0.055	-0.032	20.870	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.022	-0.004	24.179	0.015	0.015	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.791	-0.880	26.365	-0.111	-0.111	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.017	0.002	27.054	0.014	0.014	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.058	-0.034	28.441	0.010	0.010	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.749	-0.844	30.297	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.045	-0.024	30.842	0.008	0.008	0.000	0.000	0.000	0.000
25	A	33	GLN	0	0.021	-0.009	30.206	0.015	0.015	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.902	-0.933	34.423	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	35	ARG	1	0.842	0.891	36.411	0.069	0.069	0.000	0.000	0.000	0.000
28	A	36	LEU	0	0.000	0.004	35.308	0.005	0.005	0.000	0.000	0.000	0.000
29	A	37	CYS	0	-0.041	-0.002	38.616	0.001	0.001	0.000	0.000	0.000	0.000
30	A	38	ALA	0	0.001	-0.004	40.453	0.003	0.003	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.015	-0.015	41.967	0.002	0.002	0.000	0.000	0.000	0.000
32	A	40	HIS	0	-0.087	-0.061	41.100	0.004	0.004	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.831	0.914	43.568	0.032	0.032	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.004	0.018	39.554	0.003	0.003	0.000	0.000	0.000	0.000
35	A	44	HIS	1	0.874	0.941	38.165	0.014	0.014	0.000	0.000	0.000	0.000
36	A	45	PRO	0	0.096	0.041	33.046	0.005	0.005	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.905	-0.961	32.254	0.001	0.001	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.917	-0.958	35.447	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	48	LEU	0	0.009	-0.009	36.737	0.004	0.004	0.000	0.000	0.000	0.000
40	A	49	MET	0	0.007	0.010	29.463	0.006	0.006	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.034	-0.002	34.330	0.008	0.008	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.025	-0.019	36.779	0.005	0.005	0.000	0.000	0.000	0.000
43	A	52	ARG	1	0.836	0.902	28.371	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	53	HIS	0	0.003	-0.002	34.230	0.005	0.005	0.000	0.000	0.000	0.000
45	A	54	SER	0	0.001	-0.007	35.281	0.003	0.003	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.026	-0.004	35.818	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	56	GLY	0	0.006	0.021	34.535	0.000	0.000	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.019	-0.007	29.388	0.005	0.005	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.035	0.034	27.012	0.003	0.003	0.000	0.000	0.000	0.000
50	A	59	GLN	0	0.034	0.010	23.147	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.020	0.019	20.076	0.015	0.015	0.000	0.000	0.000	0.000
52	A	61	PRO	0	-0.041	-0.022	19.245	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.070	0.022	14.416	0.029	0.029	0.000	0.000	0.000	0.000
54	A	63	SER	0	0.015	0.008	15.020	0.023	0.023	0.000	0.000	0.000	0.000
55	A	64	SER	0	0.010	0.008	11.515	0.012	0.012	0.000	0.000	0.000	0.000
56	A	65	CYS	0	-0.052	-0.017	8.169	-0.164	-0.164	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.075	-0.036	11.528	-0.132	-0.132	0.000	0.000	0.000	0.000
58	A	67	SER	0	0.039	-0.008	11.728	0.090	0.090	0.000	0.000	0.000	0.000
59	A	68	GLN	0	-0.005	0.001	12.809	0.080	0.080	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.025	-0.016	13.646	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	70	LEU	0	-0.049	0.003	6.844	0.047	0.047	0.000	0.000	0.000	0.000
62	A	71	GLN	0	0.011	-0.004	8.188	0.213	0.213	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.049	0.034	2.609	-3.129	-1.944	1.836	-0.999	-2.023	0.012
64	A	73	ARG	1	0.933	0.967	5.693	-1.507	-1.502	-0.001	0.000	-0.004	0.000
65	A	74	GLY	0	0.039	0.013	8.531	-0.345	-0.345	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.072	0.021	6.442	-0.324	-0.324	0.000	0.000	0.000	0.000
67	A	77	ASN	0	0.010	-0.007	9.807	-0.242	-0.242	0.000	0.000	0.000	0.000
68	A	78	GLN	0	-0.007	0.005	12.866	-0.094	-0.094	0.000	0.000	0.000	0.000
69	A	79	LEU	0	0.013	0.014	11.756	-0.088	-0.088	0.000	0.000	0.000	0.000
70	A	80	HIS	0	0.054	0.025	13.937	-0.081	-0.081	0.000	0.000	0.000	0.000
71	A	81	GLY	0	-0.014	-0.012	15.741	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	82	GLY	0	-0.020	-0.029	17.654	-0.035	-0.035	0.000	0.000	0.000	0.000
73	A	83	LEU	0	0.006	0.011	16.999	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	84	PHE	0	0.042	0.018	19.883	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.044	-0.007	22.085	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	86	TYR	0	0.008	-0.016	21.576	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.025	0.013	21.966	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.017	0.015	25.877	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.021	-0.034	26.997	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.030	-0.016	26.710	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	91	GLN	0	0.010	0.025	30.165	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	92	ALA	0	-0.023	-0.017	32.034	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.064	-0.023	32.581	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.024	-0.013	35.536	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.059	0.032	36.036	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.035	-0.003	34.644	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	97	SER	0	-0.089	-0.100	38.752	0.003	0.003	0.000	0.000	0.000	0.000
88	A	98	PRO	0	0.035	0.017	40.714	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.811	-0.879	42.199	-0.026	-0.026	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.058	-0.038	36.458	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	101	ALA	0	0.007	0.024	36.619	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	102	PRO	0	0.039	0.009	35.782	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	103	THR	0	0.025	0.014	32.911	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.033	-0.016	31.218	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.866	-0.922	30.938	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.058	-0.026	28.986	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.023	0.014	25.818	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.029	-0.024	26.113	0.003	0.003	0.000	0.000	0.000	0.000
99	A	109	LEU	0	0.005	0.021	25.929	0.005	0.005	0.000	0.000	0.000	0.000
100	A	110	ASP	-1	-0.814	-0.920	23.735	-0.155	-0.155	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.050	-0.036	21.730	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	112	THR	0	-0.003	-0.020	20.799	0.013	0.013	0.000	0.000	0.000	0.000
103	A	113	ASP	-1	-0.872	-0.919	20.950	-0.198	-0.198	0.000	0.000	0.000	0.000
104	A	114	PHE	0	-0.017	-0.016	13.963	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	115	ALA	0	0.016	-0.007	16.386	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	116	THR	0	-0.029	-0.018	16.626	0.044	0.044	0.000	0.000	0.000	0.000
107	A	117	ASN	0	-0.037	-0.025	14.924	0.003	0.003	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.061	-0.019	11.236	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	119	TRP	0	-0.007	-0.007	11.747	0.058	0.058	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.055	0.020	12.951	0.046	0.046	0.000	0.000	0.000	0.000
111	A	121	GLN	0	-0.040	-0.004	7.398	-0.560	-0.560	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.050	-0.027	8.402	0.041	0.041	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.885	-0.929	9.555	0.281	0.281	0.000	0.000	0.000	0.000
114	A	124	ASP	-1	-0.979	-0.990	9.406	-0.419	-0.419	0.000	0.000	0.000	0.000
115	A	125	LEU	0	-0.100	-0.038	3.582	-0.237	-0.006	0.005	-0.043	-0.191	0.000
116	A	126	GLY	0	-0.038	-0.039	6.926	0.186	0.186	0.000	0.000	0.000	0.000
117	A	127	ALA	0	-0.027	-0.012	9.393	0.227	0.227	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.051	0.034	12.615	0.083	0.083	0.000	0.000	0.000	0.000
119	A	129	PRO	0	-0.033	-0.007	14.032	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	137	ALA	0	0.006	-0.009	29.081	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	138	MET	0	-0.030	-0.006	27.280	0.001	0.001	0.000	0.000	0.000	0.000
122	A	139	PRO	0	0.001	0.015	31.666	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	140	THR	0	0.023	0.015	34.760	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	141	PHE	0	-0.009	-0.019	33.075	0.000	0.000	0.000	0.000	0.000	0.000
125	A	142	THR	0	0.031	0.010	38.756	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	143	SER	0	0.006	0.007	42.422	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	144	ALA	0	0.071	0.021	42.327	0.000	0.000	0.000	0.000	0.000	0.000
128	A	145	PHE	0	0.012	0.009	41.784	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	146	GLN	0	0.070	0.039	39.684	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	147	ARG	1	0.937	0.975	37.911	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	148	ARG	1	0.942	0.976	37.247	0.010	0.010	0.000	0.000	0.000	0.000
132	A	149	ALA	0	0.009	-0.002	37.352	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	150	GLY	0	0.029	0.011	34.543	0.001	0.001	0.000	0.000	0.000	0.000
134	A	151	GLY	0	0.047	0.018	32.938	0.001	0.001	0.000	0.000	0.000	0.000
135	A	152	VAL	0	-0.028	-0.002	32.316	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	153	LEU	0	-0.032	-0.021	31.686	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	154	VAL	0	0.011	0.003	27.739	0.004	0.004	0.000	0.000	0.000	0.000
138	A	155	ALA	0	0.021	0.020	27.263	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	156	SER	0	0.011	-0.002	26.888	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	157	GLN	0	-0.082	-0.036	25.570	0.005	0.005	0.000	0.000	0.000	0.000
141	A	158	LEU	0	0.033	0.032	21.832	0.009	0.009	0.000	0.000	0.000	0.000
142	A	159	HIS	0	-0.032	-0.024	21.958	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	160	ARG	1	1.003	0.998	21.501	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	161	PHE	0	-0.045	-0.023	17.241	0.006	0.006	0.000	0.000	0.000	0.000
145	A	162	LEU	0	0.076	0.025	16.871	0.019	0.019	0.000	0.000	0.000	0.000
146	A	163	GLU	-1	-0.907	-0.939	16.531	-0.120	-0.120	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.072	-0.040	16.097	-0.022	-0.022	0.000	0.000	0.000	0.000
148	A	165	ALA	0	0.054	0.029	13.375	0.023	0.023	0.000	0.000	0.000	0.000
149	A	166	TYR	0	0.033	0.025	11.804	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	167	ARG	1	0.933	0.972	11.311	-0.218	-0.218	0.000	0.000	0.000	0.000
151	A	168	GLY	0	0.010	0.003	10.181	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	169	LEU	0	0.026	-0.009	7.499	0.031	0.031	0.000	0.000	0.000	0.000
153	A	170	ARG	1	0.871	0.926	6.441	0.106	0.106	0.000	0.000	0.000	0.000
154	A	171	TYR	0	-0.033	-0.014	7.047	-0.329	-0.329	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.013	0.006	3.022	-0.814	0.672	0.052	-0.672	-0.865	0.001
156	A	173	ALA	0	0.017	0.029	1.780	-13.919	-18.784	15.108	-6.037	-4.206	-0.062

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