FMO DATABASE

FMODB ID: MRL2Z

Calculation Name: 1BGC-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1BGC

Chain ID: A

ChEMBL ID:

UniProt ID: P35833

Base Structure: X-ray

Registration Date: 2025-09-02

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	163
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1596722.009818
FMO2-HF: Nuclear repulsion	1532891.756628
FMO2-HF: Total energy	-63830.25319
FMO2-MP2: Total energy	-64014.05285

3D Structure Molmil

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.
-183.811	-185.855	30.534	-15.262	-13.231	-0.167

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 : 1 / q_Mulliken : 0.723 / q_NPA : 0.838

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	0.079	0.047	3.870	0.443	1.556	-0.010	-0.474	-0.630	0.001
63	A	72	LEU	0	0.043	0.026	2.468	-0.009	0.871	1.517	-0.729	-1.669	0.004
115	A	125	LEU	0	-0.124	-0.057	3.412	-3.798	-3.521	0.005	-0.070	-0.211	0.000
162	A	172	LEU	0	-0.008	0.008	3.540	-2.546	-1.385	0.007	-0.558	-0.611	-0.003
163	A	173	ALA	-1	-0.827	-0.874	1.768	-175.846	-181.321	29.015	-13.431	-10.110	-0.169
4	A	12	GLN	0	0.062	0.003	6.132	-0.057	-0.057	0.000	0.000	0.000	0.000
5	A	13	SER	0	0.000	0.005	8.152	1.760	1.760	0.000	0.000	0.000	0.000
6	A	14	PHE	0	0.075	0.039	7.731	2.318	2.318	0.000	0.000	0.000	0.000
7	A	15	LEU	0	0.031	0.014	6.343	3.227	3.227	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.010	-0.010	9.594	2.413	2.413	0.000	0.000	0.000	0.000
9	A	17	LYS	1	0.891	0.935	13.051	19.093	19.093	0.000	0.000	0.000	0.000
10	A	18	CYS	0	-0.004	-0.003	11.227	1.199	1.199	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.059	-0.020	13.580	1.433	1.433	0.000	0.000	0.000	0.000
12	A	20	GLU	-1	-0.863	-0.924	15.238	-15.675	-15.675	0.000	0.000	0.000	0.000
13	A	21	GLN	0	0.058	0.034	16.863	0.008	0.008	0.000	0.000	0.000	0.000
14	A	22	VAL	0	-0.014	-0.004	15.673	0.862	0.862	0.000	0.000	0.000	0.000
15	A	23	ARG	1	0.939	0.966	18.478	15.924	15.924	0.000	0.000	0.000	0.000
16	A	24	LYS	1	0.774	0.899	20.865	13.184	13.184	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.049	0.024	19.537	0.594	0.594	0.000	0.000	0.000	0.000
18	A	26	GLN	0	-0.065	-0.036	20.608	0.395	0.395	0.000	0.000	0.000	0.000
19	A	27	ALA	0	-0.021	0.002	24.037	0.557	0.557	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.794	-0.885	26.005	-11.677	-11.677	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.007	-0.005	26.778	0.464	0.464	0.000	0.000	0.000	0.000
22	A	30	ALA	0	-0.024	-0.009	28.171	0.378	0.378	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.749	-0.847	30.188	-8.913	-8.913	0.000	0.000	0.000	0.000
24	A	32	LEU	0	-0.025	-0.020	30.392	0.419	0.419	0.000	0.000	0.000	0.000
25	A	33	GLN	0	-0.020	-0.027	30.144	0.473	0.473	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.890	-0.934	34.237	-9.027	-9.027	0.000	0.000	0.000	0.000
27	A	35	ARG	1	0.824	0.882	36.208	9.189	9.189	0.000	0.000	0.000	0.000
28	A	36	LEU	0	-0.024	-0.006	34.880	0.319	0.319	0.000	0.000	0.000	0.000
29	A	37	CYS	0	-0.092	-0.028	38.344	0.132	0.132	0.000	0.000	0.000	0.000
30	A	38	ALA	0	0.008	-0.009	40.155	0.296	0.296	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.028	-0.015	41.816	0.236	0.236	0.000	0.000	0.000	0.000
32	A	40	HIS	0	-0.066	-0.048	40.768	0.280	0.280	0.000	0.000	0.000	0.000
33	A	41	LYS	1	0.857	0.934	43.227	7.372	7.372	0.000	0.000	0.000	0.000
34	A	42	LEU	0	-0.004	0.013	39.171	0.045	0.045	0.000	0.000	0.000	0.000
35	A	44	HIS	1	0.871	0.919	38.042	7.780	7.780	0.000	0.000	0.000	0.000
36	A	45	PRO	0	0.097	0.046	32.921	0.125	0.125	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.896	-0.955	32.529	-9.975	-9.975	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.886	-0.936	35.284	-7.791	-7.791	0.000	0.000	0.000	0.000
39	A	48	LEU	0	0.004	-0.001	36.482	0.156	0.156	0.000	0.000	0.000	0.000
40	A	49	MET	0	-0.022	0.000	29.767	-0.091	-0.091	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.029	-0.011	34.136	-0.135	-0.135	0.000	0.000	0.000	0.000
42	A	51	LEU	0	-0.017	-0.011	36.740	0.102	0.102	0.000	0.000	0.000	0.000
43	A	52	ARG	1	0.896	0.935	28.912	10.596	10.596	0.000	0.000	0.000	0.000
44	A	53	HIS	0	-0.005	0.007	34.010	-0.262	-0.262	0.000	0.000	0.000	0.000
45	A	54	SER	0	0.007	-0.007	35.335	0.026	0.026	0.000	0.000	0.000	0.000
46	A	55	LEU	0	-0.040	-0.013	35.857	0.205	0.205	0.000	0.000	0.000	0.000
47	A	56	GLY	0	-0.001	0.014	34.837	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	57	ILE	0	-0.003	0.001	29.520	-0.182	-0.182	0.000	0.000	0.000	0.000
49	A	58	PRO	0	0.021	0.026	27.034	-0.144	-0.144	0.000	0.000	0.000	0.000
50	A	59	GLN	0	0.000	-0.015	21.848	0.311	0.311	0.000	0.000	0.000	0.000
51	A	60	ALA	0	0.034	0.036	19.967	0.033	0.033	0.000	0.000	0.000	0.000
52	A	61	PRO	0	-0.017	-0.005	19.352	-0.235	-0.235	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.061	0.016	14.510	-0.610	-0.610	0.000	0.000	0.000	0.000
54	A	63	SER	0	0.020	0.014	15.347	-1.014	-1.014	0.000	0.000	0.000	0.000
55	A	64	SER	0	0.001	0.009	11.678	-0.324	-0.324	0.000	0.000	0.000	0.000
56	A	65	CYS	0	-0.059	-0.013	8.415	-0.728	-0.728	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.053	-0.035	11.996	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	67	SER	0	0.044	-0.009	12.191	-0.889	-0.889	0.000	0.000	0.000	0.000
59	A	68	GLN	0	-0.029	0.002	13.267	-0.965	-0.965	0.000	0.000	0.000	0.000
60	A	69	SER	0	-0.018	-0.007	14.412	1.066	1.066	0.000	0.000	0.000	0.000
61	A	70	LEU	0	-0.019	0.013	7.383	0.293	0.293	0.000	0.000	0.000	0.000
62	A	71	GLN	0	-0.006	-0.015	8.551	-0.380	-0.380	0.000	0.000	0.000	0.000
64	A	73	ARG	1	0.982	0.994	5.777	21.087	21.087	0.000	0.000	0.000	0.000
65	A	74	GLY	0	0.033	0.013	8.766	1.532	1.532	0.000	0.000	0.000	0.000
66	A	76	LEU	0	0.053	0.015	6.530	1.598	1.598	0.000	0.000	0.000	0.000
67	A	77	ASN	0	0.061	0.022	10.010	1.913	1.913	0.000	0.000	0.000	0.000
68	A	78	GLN	0	-0.012	-0.007	13.155	0.643	0.643	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.007	-0.003	11.483	1.166	1.166	0.000	0.000	0.000	0.000
70	A	80	HIS	0	0.043	0.027	14.030	1.180	1.180	0.000	0.000	0.000	0.000
71	A	81	GLY	0	0.027	0.008	15.802	0.989	0.989	0.000	0.000	0.000	0.000
72	A	82	GLY	0	-0.021	-0.021	17.782	0.921	0.921	0.000	0.000	0.000	0.000
73	A	83	LEU	0	-0.021	-0.004	16.330	0.767	0.767	0.000	0.000	0.000	0.000
74	A	84	PHE	0	0.051	0.030	19.671	0.927	0.927	0.000	0.000	0.000	0.000
75	A	85	LEU	0	-0.032	-0.013	22.004	0.757	0.757	0.000	0.000	0.000	0.000
76	A	86	TYR	0	0.001	-0.015	21.174	0.508	0.508	0.000	0.000	0.000	0.000
77	A	87	GLN	0	0.021	0.009	21.853	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	88	GLY	0	0.011	0.010	25.740	0.494	0.494	0.000	0.000	0.000	0.000
79	A	89	LEU	0	-0.033	-0.040	26.947	0.478	0.478	0.000	0.000	0.000	0.000
80	A	90	LEU	0	-0.015	-0.011	26.270	0.396	0.396	0.000	0.000	0.000	0.000
81	A	91	GLN	0	0.027	0.022	29.814	0.190	0.190	0.000	0.000	0.000	0.000
82	A	92	ALA	0	-0.027	-0.013	31.751	0.375	0.375	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.050	-0.014	31.994	0.356	0.356	0.000	0.000	0.000	0.000
84	A	94	ALA	0	-0.024	-0.010	35.183	0.257	0.257	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.052	0.026	35.534	0.218	0.218	0.000	0.000	0.000	0.000
86	A	96	ILE	0	-0.026	-0.010	34.635	0.064	0.064	0.000	0.000	0.000	0.000
87	A	97	SER	0	-0.084	-0.087	38.513	0.210	0.210	0.000	0.000	0.000	0.000
88	A	98	PRO	0	0.043	0.025	40.376	-0.182	-0.182	0.000	0.000	0.000	0.000
89	A	99	GLU	-1	-0.818	-0.891	41.701	-7.417	-7.417	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.066	-0.034	36.506	-0.133	-0.133	0.000	0.000	0.000	0.000
91	A	101	ALA	0	0.023	0.022	36.376	-0.268	-0.268	0.000	0.000	0.000	0.000
92	A	102	PRO	0	0.075	0.039	35.148	-0.260	-0.260	0.000	0.000	0.000	0.000
93	A	103	THR	0	-0.029	-0.010	32.346	-0.247	-0.247	0.000	0.000	0.000	0.000
94	A	104	LEU	0	-0.039	-0.013	30.698	-0.385	-0.385	0.000	0.000	0.000	0.000
95	A	105	ASP	-1	-0.878	-0.942	30.429	-9.563	-9.563	0.000	0.000	0.000	0.000
96	A	106	THR	0	-0.057	-0.027	28.635	-0.306	-0.306	0.000	0.000	0.000	0.000
97	A	107	LEU	0	0.026	0.006	25.425	-0.465	-0.465	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.020	-0.019	25.658	-0.375	-0.375	0.000	0.000	0.000	0.000
99	A	109	LEU	0	0.009	0.032	25.768	-0.364	-0.364	0.000	0.000	0.000	0.000
100	A	110	ASP	-1	-0.811	-0.923	23.179	-13.346	-13.346	0.000	0.000	0.000	0.000
101	A	111	VAL	0	-0.045	-0.028	21.147	-0.922	-0.922	0.000	0.000	0.000	0.000
102	A	112	THR	0	0.001	-0.015	20.373	-0.686	-0.686	0.000	0.000	0.000	0.000
103	A	113	ASP	-1	-0.896	-0.936	20.564	-15.656	-15.656	0.000	0.000	0.000	0.000
104	A	114	PHE	0	-0.001	-0.013	13.727	-1.082	-1.082	0.000	0.000	0.000	0.000
105	A	115	ALA	0	-0.005	-0.008	16.042	-1.324	-1.324	0.000	0.000	0.000	0.000
106	A	116	THR	0	-0.011	-0.013	16.378	-0.523	-0.523	0.000	0.000	0.000	0.000
107	A	117	ASN	0	-0.041	-0.029	14.599	-0.556	-0.556	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.073	-0.037	11.040	-2.098	-2.098	0.000	0.000	0.000	0.000
109	A	119	TRP	0	-0.029	-0.023	11.548	-1.441	-1.441	0.000	0.000	0.000	0.000
110	A	120	LEU	0	0.012	0.002	12.868	-0.275	-0.275	0.000	0.000	0.000	0.000
111	A	121	GLN	0	0.002	0.009	6.605	-3.643	-3.643	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.060	-0.029	7.950	-1.942	-1.942	0.000	0.000	0.000	0.000
113	A	123	GLU	-1	-0.832	-0.899	9.584	-19.030	-19.030	0.000	0.000	0.000	0.000
114	A	124	ASP	-1	-0.952	-0.963	8.967	-22.929	-22.929	0.000	0.000	0.000	0.000
116	A	126	GLY	0	-0.024	-0.020	6.779	0.655	0.655	0.000	0.000	0.000	0.000
117	A	127	ALA	0	-0.053	-0.023	9.930	-0.130	-0.130	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.018	0.007	12.670	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	129	PRO	0	-0.079	-0.042	13.761	1.278	1.278	0.000	0.000	0.000	0.000
120	A	130	ALA	0	0.046	0.024	16.451	-0.461	-0.461	0.000	0.000	0.000	0.000
121	A	131	VAL	0	-0.050	-0.019	18.360	0.516	0.516	0.000	0.000	0.000	0.000
122	A	132	GLN	0	0.019	-0.003	20.873	-0.110	-0.110	0.000	0.000	0.000	0.000
123	A	133	PRO	0	0.006	0.017	24.187	0.180	0.180	0.000	0.000	0.000	0.000
124	A	134	THR	0	0.035	0.005	27.453	0.226	0.226	0.000	0.000	0.000	0.000
125	A	135	GLN	0	0.058	0.013	30.728	-0.133	-0.133	0.000	0.000	0.000	0.000
126	A	136	GLY	0	-0.021	-0.010	33.863	0.147	0.147	0.000	0.000	0.000	0.000
127	A	137	ALA	0	-0.047	-0.020	29.567	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	138	MET	0	-0.028	-0.004	29.666	-0.345	-0.345	0.000	0.000	0.000	0.000
129	A	139	PRO	0	-0.015	0.013	31.671	0.304	0.304	0.000	0.000	0.000	0.000
130	A	140	THR	0	0.040	0.005	34.798	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	141	PHE	0	-0.015	-0.009	32.896	0.237	0.237	0.000	0.000	0.000	0.000
132	A	142	THR	0	0.039	0.030	38.411	0.097	0.097	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.005	-0.011	42.117	0.061	0.061	0.000	0.000	0.000	0.000
134	A	144	ALA	0	0.053	0.016	42.071	-0.166	-0.166	0.000	0.000	0.000	0.000
135	A	145	PHE	0	0.018	0.011	41.607	-0.149	-0.149	0.000	0.000	0.000	0.000
136	A	146	GLN	0	0.051	0.026	39.440	-0.141	-0.141	0.000	0.000	0.000	0.000
137	A	147	ARG	1	0.895	0.957	37.562	7.399	7.399	0.000	0.000	0.000	0.000
138	A	148	ARG	1	0.940	0.978	36.967	7.135	7.135	0.000	0.000	0.000	0.000
139	A	149	ALA	0	0.034	0.002	37.117	-0.198	-0.198	0.000	0.000	0.000	0.000
140	A	150	GLY	0	0.036	0.017	34.402	-0.245	-0.245	0.000	0.000	0.000	0.000
141	A	151	GLY	0	0.043	0.011	32.740	-0.342	-0.342	0.000	0.000	0.000	0.000
142	A	152	VAL	0	-0.009	0.009	31.864	-0.328	-0.328	0.000	0.000	0.000	0.000
143	A	153	LEU	0	-0.020	-0.005	31.385	-0.374	-0.374	0.000	0.000	0.000	0.000
144	A	154	VAL	0	-0.016	-0.010	27.696	-0.444	-0.444	0.000	0.000	0.000	0.000
145	A	155	ALA	0	0.024	0.016	27.118	-0.538	-0.538	0.000	0.000	0.000	0.000
146	A	156	SER	0	-0.003	-0.006	26.717	-0.467	-0.467	0.000	0.000	0.000	0.000
147	A	157	GLN	0	-0.120	-0.060	25.514	-0.195	-0.195	0.000	0.000	0.000	0.000
148	A	158	LEU	0	0.006	0.015	21.734	-0.650	-0.650	0.000	0.000	0.000	0.000
149	A	159	HIS	0	-0.016	-0.015	21.807	-0.582	-0.582	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.991	0.988	21.440	12.035	12.035	0.000	0.000	0.000	0.000
151	A	161	PHE	0	-0.032	-0.008	17.131	-0.836	-0.836	0.000	0.000	0.000	0.000
152	A	162	LEU	0	0.068	0.022	16.755	-1.253	-1.253	0.000	0.000	0.000	0.000
153	A	163	GLU	-1	-0.880	-0.923	16.266	-16.204	-16.204	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.067	-0.041	15.767	-1.215	-1.215	0.000	0.000	0.000	0.000
155	A	165	ALA	0	0.049	0.021	13.375	-1.358	-1.358	0.000	0.000	0.000	0.000
156	A	166	TYR	0	0.002	0.012	11.733	-2.505	-2.505	0.000	0.000	0.000	0.000
157	A	167	ARG	1	0.923	0.963	11.051	17.945	17.945	0.000	0.000	0.000	0.000
158	A	168	GLY	0	0.013	0.000	10.390	-1.688	-1.688	0.000	0.000	0.000	0.000
159	A	169	LEU	0	0.016	-0.012	7.296	-3.798	-3.798	0.000	0.000	0.000	0.000
160	A	170	ARG	1	0.872	0.934	6.221	20.018	20.018	0.000	0.000	0.000	0.000
161	A	171	TYR	0	-0.033	-0.015	6.907	-0.993	-0.993	0.000	0.000	0.000	0.000

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