FMO DATABASE

FMODB ID: 39J7L

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	OptAll
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	-1503800.184948
FMO2-HF: Nuclear repulsion	1442257.937748
FMO2-HF: Total energy	-61542.2472
FMO2-MP2: Total energy	-61719.265904

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.
-23.895	-26.343	22.202	-9.645	-10.107	-0.057

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 : -0.039 / q_NPA : -0.022

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	0.049	0.033	3.870	-2.369	-0.827	-0.007	-0.788	-0.747	0.004
4	A	12	GLN	0	0.057	-0.003	6.018	0.386	0.386	0.000	0.000	0.000	0.000
5	A	13	SER	0	-0.004	0.003	8.098	0.252	0.252	0.000	0.000	0.000	0.000
6	A	14	PHE	0	0.092	0.051	7.960	0.269	0.269	0.000	0.000	0.000	0.000
7	A	15	LEU	0	0.011	0.014	7.417	0.408	0.408	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.003	-0.011	9.654	0.274	0.274	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.851	0.912	13.101	0.555	0.555	0.000	0.000	0.000	0.000
10	A	18	CYS	0	-0.003	-0.004	11.423	0.159	0.159	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.071	-0.026	13.634	0.107	0.107	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.843	-0.909	15.335	-0.324	-0.324	0.000	0.000	0.000	0.000
13	A	21	GLN	0	0.044	0.010	17.292	0.026	0.026	0.000	0.000	0.000	0.000
14	A	22	VAL	0	-0.019	-0.008	15.776	0.055	0.055	0.000	0.000	0.000	0.000
15	A	23	ARG	1	0.912	0.957	18.557	0.315	0.315	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.760	0.882	21.001	0.185	0.185	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.060	0.028	19.847	0.026	0.026	0.000	0.000	0.000	0.000
18	A	26	GLN	0	-0.048	-0.028	21.078	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.011	0.006	24.191	0.017	0.017	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.798	-0.885	26.167	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.027	0.002	26.919	0.015	0.015	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.036	-0.009	28.267	0.012	0.012	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.769	-0.862	30.285	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.027	-0.014	31.002	0.009	0.009	0.000	0.000	0.000	0.000
25	A	33	GLN	0	-0.004	-0.023	29.486	0.016	0.016	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.885	-0.930	34.123	-0.071	-0.071	0.000	0.000	0.000	0.000
27	A	35	ARG	1	0.826	0.891	36.230	0.078	0.078	0.000	0.000	0.000	0.000
28	A	36	LEU	0	-0.031	-0.011	35.062	0.005	0.005	0.000	0.000	0.000	0.000
29	A	37	CYS	0	-0.081	-0.016	38.377	0.004	0.004	0.000	0.000	0.000	0.000
30	A	38	ALA	0	0.055	0.015	40.185	0.004	0.004	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.028	-0.009	41.782	0.002	0.002	0.000	0.000	0.000	0.000
32	A	40	HIS	0	-0.077	-0.055	41.009	0.004	0.004	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.830	0.912	43.104	0.039	0.039	0.000	0.000	0.000	0.000
34	A	42	LEU	0	0.010	0.021	39.187	0.002	0.002	0.000	0.000	0.000	0.000
35	A	44	HIS	1	0.853	0.922	37.827	0.025	0.025	0.000	0.000	0.000	0.000
36	A	45	PRO	0	0.108	0.058	32.604	0.005	0.005	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.884	-0.962	31.593	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.918	-0.963	35.015	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	48	LEU	0	0.002	-0.003	36.655	0.005	0.005	0.000	0.000	0.000	0.000
40	A	49	MET	0	-0.013	-0.005	29.130	0.006	0.006	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.019	0.000	34.128	0.008	0.008	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.020	-0.011	36.695	0.005	0.005	0.000	0.000	0.000	0.000
43	A	52	ARG	1	0.820	0.890	28.314	-0.048	-0.048	0.000	0.000	0.000	0.000
44	A	53	HIS	0	-0.009	0.001	33.984	0.005	0.005	0.000	0.000	0.000	0.000
45	A	54	SER	0	0.007	-0.004	35.381	0.003	0.003	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.040	-0.011	35.842	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	56	GLY	0	-0.004	0.007	34.957	0.000	0.000	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.003	0.006	29.487	0.005	0.005	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.040	0.034	26.963	0.004	0.004	0.000	0.000	0.000	0.000
50	A	59	GLN	0	0.032	0.018	22.818	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.033	0.034	19.806	0.016	0.016	0.000	0.000	0.000	0.000
52	A	61	PRO	0	-0.033	-0.011	19.078	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.060	0.014	14.416	0.030	0.030	0.000	0.000	0.000	0.000
54	A	63	SER	0	0.022	0.015	14.893	0.008	0.008	0.000	0.000	0.000	0.000
55	A	64	SER	0	0.008	0.017	11.242	0.014	0.014	0.000	0.000	0.000	0.000
56	A	65	CYS	0	-0.055	-0.011	8.263	-0.180	-0.180	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.041	-0.022	11.567	-0.159	-0.159	0.000	0.000	0.000	0.000
58	A	67	SER	0	0.036	0.002	11.546	0.092	0.092	0.000	0.000	0.000	0.000
59	A	68	GLN	0	-0.016	-0.010	12.625	0.072	0.072	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.020	-0.012	13.811	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	70	LEU	0	-0.024	0.010	6.644	0.035	0.035	0.000	0.000	0.000	0.000
62	A	71	GLN	0	-0.003	-0.013	8.117	0.220	0.220	0.000	0.000	0.000	0.000
63	A	72	LEU	0	0.050	0.028	2.602	-3.264	-2.036	1.846	-1.011	-2.063	0.012
64	A	73	ARG	1	0.880	0.932	5.490	-1.592	-1.587	-0.001	0.000	-0.003	0.000
65	A	74	GLY	0	0.042	0.018	8.516	-0.370	-0.370	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.061	0.024	6.621	-0.296	-0.296	0.000	0.000	0.000	0.000
67	A	77	ASN	0	0.035	0.010	10.122	-0.190	-0.190	0.000	0.000	0.000	0.000
68	A	78	GLN	0	-0.012	-0.003	13.038	-0.082	-0.082	0.000	0.000	0.000	0.000
69	A	79	LEU	0	0.010	0.009	11.801	-0.082	-0.082	0.000	0.000	0.000	0.000
70	A	80	HIS	0	0.054	0.026	13.982	-0.078	-0.078	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.007	0.004	15.806	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	82	GLY	0	-0.011	-0.023	17.794	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	83	LEU	0	-0.018	-0.002	17.340	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	84	PHE	0	0.069	0.032	19.879	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.044	-0.014	21.988	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.017	-0.037	21.529	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.021	0.009	21.830	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.001	0.009	25.792	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.019	-0.035	26.821	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.018	-0.010	26.208	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	91	GLN	0	0.004	0.010	29.889	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	92	ALA	0	-0.013	-0.006	31.868	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.056	-0.016	32.122	0.000	0.000	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.021	-0.009	35.280	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.054	0.028	35.687	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.036	-0.017	34.886	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	97	SER	0	-0.078	-0.087	38.764	0.005	0.005	0.000	0.000	0.000	0.000
88	A	98	PRO	0	0.041	0.019	40.680	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.778	-0.867	42.012	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.062	-0.034	36.101	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	101	ALA	0	0.019	0.022	36.382	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	102	PRO	0	0.068	0.031	35.441	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	103	THR	0	0.009	0.017	32.479	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.031	-0.010	30.990	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.851	-0.925	30.728	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.059	-0.032	29.019	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	107	LEU	0	-0.008	-0.007	25.662	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.043	-0.041	26.004	0.002	0.002	0.000	0.000	0.000	0.000
99	A	109	LEU	0	0.007	0.030	26.023	0.006	0.006	0.000	0.000	0.000	0.000
100	A	110	ASP	-1	-0.804	-0.912	23.470	-0.165	-0.165	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.035	-0.021	21.537	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	112	THR	0	0.001	-0.013	20.763	0.016	0.016	0.000	0.000	0.000	0.000
103	A	113	ASP	-1	-0.863	-0.903	20.770	-0.201	-0.201	0.000	0.000	0.000	0.000
104	A	114	PHE	0	0.015	-0.006	13.912	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	115	ALA	0	-0.002	-0.009	16.358	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	116	THR	0	-0.023	-0.016	16.517	0.045	0.045	0.000	0.000	0.000	0.000
107	A	117	ASN	0	-0.046	-0.031	15.262	0.012	0.012	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.067	-0.033	11.230	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	119	TRP	0	-0.026	-0.026	11.976	0.068	0.068	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.027	0.003	13.227	0.050	0.050	0.000	0.000	0.000	0.000
111	A	121	GLN	0	-0.042	-0.016	7.671	-0.459	-0.459	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.064	-0.036	8.522	0.100	0.100	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.861	-0.917	9.841	0.395	0.395	0.000	0.000	0.000	0.000
114	A	124	ASP	-1	-0.912	-0.946	9.340	-0.367	-0.367	0.000	0.000	0.000	0.000
115	A	125	LEU	0	-0.106	-0.053	4.020	-0.104	0.042	0.000	-0.024	-0.122	0.000
116	A	126	GLY	0	-0.055	-0.036	7.403	0.227	0.227	0.000	0.000	0.000	0.000
117	A	127	ALA	0	0.012	0.022	9.666	0.108	0.108	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.039	0.026	12.841	0.116	0.116	0.000	0.000	0.000	0.000
119	A	129	PRO	0	-0.012	0.006	14.511	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	137	ALA	0	0.005	-0.013	29.430	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	138	MET	0	-0.016	0.003	27.235	0.002	0.002	0.000	0.000	0.000	0.000
122	A	139	PRO	0	0.001	0.018	31.688	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	140	THR	0	0.022	0.004	34.747	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	141	PHE	0	0.005	-0.002	32.886	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	142	THR	0	0.007	-0.003	38.535	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	143	SER	0	0.014	0.007	42.212	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	144	ALA	0	0.068	0.020	42.074	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	145	PHE	0	0.020	0.013	41.724	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	146	GLN	0	0.060	0.042	39.445	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	147	ARG	1	0.885	0.949	37.616	0.004	0.004	0.000	0.000	0.000	0.000
131	A	148	ARG	1	0.910	0.965	37.032	0.017	0.017	0.000	0.000	0.000	0.000
132	A	149	ALA	0	0.028	0.005	37.262	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	150	GLY	0	0.028	0.009	34.421	0.000	0.000	0.000	0.000	0.000	0.000
134	A	151	GLY	0	0.041	0.009	32.782	0.000	0.000	0.000	0.000	0.000	0.000
135	A	152	VAL	0	-0.010	0.004	31.893	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	153	LEU	0	-0.025	-0.005	31.272	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	154	VAL	0	-0.014	-0.011	27.823	0.003	0.003	0.000	0.000	0.000	0.000
138	A	155	ALA	0	0.021	0.016	27.148	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	156	SER	0	0.008	-0.012	26.597	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	157	GLN	0	-0.088	-0.033	25.534	0.007	0.007	0.000	0.000	0.000	0.000
141	A	158	LEU	0	0.026	0.021	21.814	0.005	0.005	0.000	0.000	0.000	0.000
142	A	159	HIS	0	-0.027	-0.017	21.701	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	160	ARG	1	0.975	0.981	21.179	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	161	PHE	0	-0.028	-0.007	17.422	0.001	0.001	0.000	0.000	0.000	0.000
145	A	162	LEU	0	0.076	0.025	16.726	0.010	0.010	0.000	0.000	0.000	0.000
146	A	163	GLU	-1	-0.881	-0.929	16.099	-0.172	-0.172	0.000	0.000	0.000	0.000
147	A	164	LEU	0	-0.066	-0.040	15.737	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	165	ALA	0	0.047	0.022	13.210	0.028	0.028	0.000	0.000	0.000	0.000
149	A	166	TYR	0	0.010	0.014	11.530	-0.038	-0.038	0.000	0.000	0.000	0.000
150	A	167	ARG	1	0.887	0.940	11.156	-0.196	-0.196	0.000	0.000	0.000	0.000
151	A	168	GLY	0	0.011	0.001	9.892	-0.070	-0.070	0.000	0.000	0.000	0.000
152	A	169	LEU	0	0.024	-0.009	7.024	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	170	ARG	1	0.876	0.931	6.354	0.087	0.087	0.000	0.000	0.000	0.000
154	A	171	TYR	0	-0.045	-0.023	7.077	-0.295	-0.295	0.000	0.000	0.000	0.000
155	A	172	LEU	0	0.008	0.021	3.190	-0.493	0.864	0.031	-0.593	-0.795	0.000
156	A	173	ALA	0	0.008	0.043	1.842	-16.526	-23.252	20.333	-7.229	-6.377	-0.073

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