FMO DATABASE

FMODB ID: 3J76L

Calculation Name: 2BMX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BMX

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQB7

Base Structure: X-ray

Registration Date: 2023-09-22

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1732958.210895
FMO2-HF: Nuclear repulsion	1667988.744177
FMO2-HF: Total energy	-64969.466718
FMO2-MP2: Total energy	-65162.714888

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-1.432	0.756	-0.033	-0.949	-1.205	0.005

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.075 / q_NPA : -0.042

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	4	LEU	0	-0.002	0.013	3.725	-2.077	-0.067	-0.032	-0.861	-1.117	0.005
4	A	5	THR	0	-0.037	-0.030	6.248	0.472	0.472	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.012	-0.018	8.508	0.011	0.011	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.001	0.007	12.124	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.872	-0.923	7.503	-0.942	-0.942	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.012	-0.011	11.039	0.081	0.081	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.009	0.005	11.080	-0.096	-0.096	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.017	-0.004	9.883	0.029	0.029	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.025	0.020	12.716	0.055	0.055	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.012	-0.007	15.412	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.016	-0.004	17.833	0.003	0.003	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.065	-0.016	16.914	0.003	0.003	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.019	0.015	21.466	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.001	0.000	23.061	0.006	0.006	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.061	-0.012	25.126	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.026	0.012	27.196	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.017	0.019	29.596	0.005	0.005	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.017	-0.014	30.146	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.850	-0.942	33.423	0.017	0.017	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.036	0.016	32.027	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.058	-0.028	35.976	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.826	0.912	38.928	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.013	0.016	35.807	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.841	-0.916	39.218	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.004	-0.003	39.929	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.772	0.882	40.582	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.029	-0.011	36.761	0.001	0.001	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.044	0.004	35.491	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.004	-0.008	33.556	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.812	-0.905	33.750	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.038	-0.004	32.659	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.045	-0.035	28.521	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.043	0.032	27.586	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.060	-0.033	24.954	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.026	0.028	22.509	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.013	-0.015	21.841	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.008	-0.011	18.313	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.946	-0.964	20.433	-0.124	-0.124	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.937	-0.981	23.593	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	43	HIS	0	-0.007	-0.003	24.588	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.013	-0.001	25.307	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.009	-0.016	25.408	0.007	0.007	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.889	0.965	25.209	0.047	0.047	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.041	0.017	20.639	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.879	0.924	17.726	0.143	0.143	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.006	0.011	18.915	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.010	0.009	15.496	0.011	0.011	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.006	-0.020	15.985	0.020	0.020	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.077	0.040	12.748	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	TRP	0	-0.083	-0.026	15.287	0.025	0.025	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.018	0.015	14.943	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.956	0.965	16.204	-0.208	-0.208	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.743	-0.838	19.731	0.080	0.080	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.079	-0.047	23.012	0.003	0.003	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.038	-0.007	21.638	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.033	-0.036	24.572	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.045	0.029	23.728	0.012	0.012	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.034	-0.015	26.040	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.099	0.049	28.299	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.028	-0.025	30.044	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.885	-0.939	23.100	0.100	0.100	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.010	0.001	26.529	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.033	-0.027	28.969	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.019	-0.012	27.918	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.049	0.015	22.693	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.003	-0.003	28.545	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.862	0.932	32.205	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.014	0.005	27.386	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.077	-0.031	29.767	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.844	-0.930	30.781	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.893	-0.932	30.284	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.045	-0.032	23.224	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.901	-0.938	28.191	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.921	-0.959	30.559	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.716	0.859	27.440	0.007	0.007	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.891	-0.931	27.627	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.025	-0.015	24.070	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.031	-0.016	24.207	0.006	0.006	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.005	-0.011	22.062	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.007	-0.002	19.781	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.018	-0.005	19.756	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.008	0.006	15.294	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.020	-0.005	16.352	0.026	0.026	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.019	0.014	13.966	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.856	-0.887	17.136	0.101	0.101	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.023	0.042	20.791	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.793	-0.910	23.443	0.017	0.017	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.015	-0.018	25.657	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.011	0.010	24.626	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	HIS	1	0.821	0.866	21.149	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.019	-0.009	26.176	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.004	-0.018	29.695	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	TRP	0	-0.002	0.002	23.144	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.819	0.898	28.091	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.041	-0.013	30.782	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.015	0.001	33.102	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	HIS	0	0.006	0.012	30.494	0.003	0.003	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.006	-0.015	33.271	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.886	-0.955	31.572	0.044	0.044	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.011	0.008	27.092	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.865	0.959	31.138	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.003	-0.032	33.826	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.008	0.016	25.751	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.062	0.054	28.930	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.005	0.004	23.202	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.002	0.000	24.893	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.056	-0.017	22.727	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.066	0.011	19.375	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.058	-0.043	20.159	0.014	0.014	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.717	-0.868	13.588	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.003	-0.002	16.322	0.013	0.013	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.901	0.943	17.075	0.063	0.063	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.884	0.949	12.180	-0.138	-0.138	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.933	-0.966	11.542	-0.112	-0.112	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.009	0.015	11.382	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.026	-0.059	10.193	-0.057	-0.057	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.036	-0.025	6.313	0.231	0.231	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.040	-0.001	6.246	-0.270	-0.270	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.023	-0.003	7.208	-0.291	-0.291	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.035	0.023	4.096	-0.609	-0.462	0.000	-0.071	-0.076	0.000
123	A	124	VAL	0	-0.041	-0.014	4.854	1.743	1.774	-0.001	-0.017	-0.012	0.000
124	A	125	LEU	0	-0.068	-0.016	6.899	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.061	0.019	6.482	0.277	0.277	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.038	-0.039	8.648	-0.194	-0.194	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.963	-0.970	10.087	0.283	0.283	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.097	-0.039	11.811	-0.077	-0.077	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.007	-0.015	12.344	-0.084	-0.084	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.027	0.020	10.797	0.110	0.110	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.833	-0.915	8.218	1.173	1.173	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.887	0.934	11.317	-0.335	-0.335	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.004	0.005	9.219	0.033	0.033	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.050	-0.024	12.539	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.038	0.017	8.451	0.039	0.039	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.024	-0.007	14.182	0.018	0.018	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.035	-0.009	14.902	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.715	-0.843	17.425	-0.122	-0.122	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.002	-0.016	19.932	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.079	-0.032	20.361	0.009	0.009	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.081	-0.053	15.350	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.903	-0.939	15.055	-0.248	-0.248	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.021	-0.004	10.122	0.048	0.048	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.035	-0.031	14.125	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.015	-0.030	14.340	0.036	0.036	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.053	0.043	8.648	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.082	-0.033	11.749	0.035	0.035	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.034	0.023	9.156	0.009	0.009	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.035	-0.010	11.103	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.046	0.023	12.752	0.052	0.052	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.012	-0.008	13.682	-0.060	-0.060	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.023	-0.040	16.866	0.009	0.009	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.004	0.021	17.846	-0.029	-0.029	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.001	-0.003	19.397	0.008	0.008	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.841	0.898	15.853	-0.146	-0.146	0.000	0.000	0.000	0.000
156	A	157	ASN	0	-0.003	0.013	21.035	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.038	-0.004	22.199	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.870	-0.939	23.803	0.022	0.022	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.861	-0.922	20.640	0.035	0.035	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.052	-0.027	19.397	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.045	0.031	21.285	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.877	0.933	21.723	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.038	-0.017	18.458	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.000	0.006	21.895	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.835	-0.915	22.875	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.014	-0.017	23.615	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.103	-0.055	18.680	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	GLN	0	-0.065	-0.029	23.081	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.087	-0.028	26.217	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)