FMO DATABASE

FMODB ID: G6781

Calculation Name: 2BQX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BQX

Chain ID: A

ChEMBL ID:

UniProt ID: P56153

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	166
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1689943.414152
FMO2-HF: Nuclear repulsion	1625399.825215
FMO2-HF: Total energy	-64543.588937
FMO2-MP2: Total energy	-64733.250451

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:7:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

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.
106.558	108.136	-0.023	-0.659	-0.895	0.002

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.004 / q_NPA : -1.013

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	9	SER	0	-0.035	-0.047	3.799	-3.445	-1.956	-0.022	-0.646	-0.821	0.002
4	A	10	HIS	0	-0.033	-0.044	6.294	-1.796	-1.796	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.881	-0.930	9.384	18.767	18.767	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.067	0.031	11.342	0.249	0.249	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.878	-0.934	14.146	15.122	15.122	0.000	0.000	0.000	0.000
8	A	14	SER	0	-0.045	-0.056	8.857	0.255	0.255	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.023	0.036	9.125	2.403	2.403	0.000	0.000	0.000	0.000
10	A	16	CYM	-1	-0.785	-0.834	6.103	38.290	38.290	0.000	0.000	0.000	0.000
11	A	17	VAL	0	0.015	0.001	8.473	-1.447	-1.447	0.000	0.000	0.000	0.000
12	A	18	VAL	0	-0.012	-0.001	8.839	1.150	1.150	0.000	0.000	0.000	0.000
13	A	19	ILE	0	-0.049	-0.018	11.157	-1.885	-1.885	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.790	-0.904	14.545	17.527	17.527	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.038	-0.025	17.183	-0.863	-0.863	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.029	-0.021	19.730	0.132	0.132	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.856	0.912	21.138	-12.647	-12.647	0.000	0.000	0.000	0.000
18	A	24	HIS	0	-0.050	-0.044	23.584	-0.229	-0.229	0.000	0.000	0.000	0.000
19	A	25	SER	0	-0.005	0.026	24.542	-0.619	-0.619	0.000	0.000	0.000	0.000
20	A	26	ASN	0	0.045	0.002	26.523	0.185	0.185	0.000	0.000	0.000	0.000
21	A	27	ILE	0	-0.052	-0.023	24.892	-0.284	-0.284	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.841	0.910	21.563	-13.056	-13.056	0.000	0.000	0.000	0.000
23	A	29	TYR	0	-0.039	-0.034	19.564	-0.439	-0.439	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.863	-0.935	18.654	13.810	13.810	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.061	-0.031	11.712	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.737	-0.838	16.186	16.420	16.420	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.952	0.964	13.829	-17.165	-17.165	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-1.010	-1.010	14.747	15.065	15.065	0.000	0.000	0.000	0.000
29	A	35	SER	0	-0.108	-0.081	15.998	0.039	0.039	0.000	0.000	0.000	0.000
30	A	36	GLY	0	-0.042	-0.008	13.635	0.536	0.536	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.023	-0.003	14.250	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.002	-0.003	16.192	0.023	0.023	0.000	0.000	0.000	0.000
33	A	39	MET	0	-0.007	-0.001	18.191	-0.728	-0.728	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.019	-0.014	21.472	0.122	0.122	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.796	-0.875	23.354	11.783	11.783	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.799	0.882	25.056	-11.339	-11.339	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.037	-0.001	27.179	0.288	0.288	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.016	-0.018	28.491	-0.257	-0.257	0.000	0.000	0.000	0.000
39	A	45	TYR	0	0.012	0.002	31.318	-0.148	-0.148	0.000	0.000	0.000	0.000
40	A	46	GLY	0	0.023	0.028	34.420	-0.285	-0.285	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.060	-0.023	34.627	0.207	0.207	0.000	0.000	0.000	0.000
42	A	48	GLN	0	-0.035	-0.024	32.162	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.007	-0.009	29.185	-0.175	-0.175	0.000	0.000	0.000	0.000
44	A	50	TYR	0	0.073	0.037	24.186	-0.239	-0.239	0.000	0.000	0.000	0.000
45	A	51	PRO	0	-0.050	-0.015	26.459	0.112	0.112	0.000	0.000	0.000	0.000
46	A	52	ALA	0	-0.045	-0.028	22.262	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	53	ASN	0	0.005	0.019	18.249	-0.217	-0.217	0.000	0.000	0.000	0.000
48	A	54	TYR	0	-0.011	-0.051	19.013	-0.490	-0.490	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.039	0.020	15.160	0.334	0.334	0.000	0.000	0.000	0.000
50	A	56	PHE	0	0.057	0.062	11.244	-0.207	-0.207	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.003	0.014	10.675	1.750	1.750	0.000	0.000	0.000	0.000
52	A	58	PRO	0	0.013	0.013	7.269	-0.925	-0.925	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.061	-0.031	7.045	2.928	2.928	0.000	0.000	0.000	0.000
54	A	60	THR	0	0.018	-0.010	10.216	-0.943	-0.943	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.050	-0.027	13.406	0.136	0.136	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.019	0.010	17.037	-0.341	-0.341	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.104	-0.105	19.700	-0.301	-0.301	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.903	-0.946	21.915	12.861	12.861	0.000	0.000	0.000	0.000
59	A	65	GLY	0	-0.086	-0.037	21.359	-0.169	-0.169	0.000	0.000	0.000	0.000
60	A	66	ASP	-1	-0.872	-0.930	18.638	15.392	15.392	0.000	0.000	0.000	0.000
61	A	67	PRO	0	-0.095	-0.044	13.828	0.135	0.135	0.000	0.000	0.000	0.000
62	A	68	VAL	0	0.021	0.012	15.093	-0.675	-0.675	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.703	-0.817	15.914	15.768	15.768	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.053	-0.037	15.689	-0.211	-0.211	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.031	-0.003	17.791	0.047	0.047	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.006	-0.012	15.174	0.143	0.143	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.017	-0.023	18.618	-0.385	-0.385	0.000	0.000	0.000	0.000
68	A	74	SER	0	0.069	0.023	20.212	0.369	0.369	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.827	-0.899	22.363	11.121	11.121	0.000	0.000	0.000	0.000
70	A	76	VAL	0	-0.049	-0.026	20.602	-0.463	-0.463	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.012	0.000	21.578	0.246	0.246	0.000	0.000	0.000	0.000
72	A	78	PHE	0	0.016	0.004	16.106	0.206	0.206	0.000	0.000	0.000	0.000
73	A	79	GLN	0	0.007	0.022	16.764	-0.908	-0.908	0.000	0.000	0.000	0.000
74	A	80	ALA	0	0.026	0.034	15.973	1.099	1.099	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.031	0.001	13.919	-0.266	-0.266	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.120	-0.058	11.805	1.865	1.865	0.000	0.000	0.000	0.000
77	A	83	VAL	0	0.034	0.002	6.563	-0.314	-0.314	0.000	0.000	0.000	0.000
78	A	84	VAL	0	-0.045	-0.015	9.722	0.534	0.534	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.819	0.894	4.033	-42.590	-42.501	-0.001	-0.013	-0.074	0.000
80	A	86	ALA	0	0.009	-0.017	10.343	-1.604	-1.604	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.811	0.927	12.986	-14.226	-14.226	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.021	0.000	15.705	-0.690	-0.690	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.043	-0.031	18.359	-0.286	-0.286	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.035	0.005	21.788	-0.663	-0.663	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.015	0.004	22.078	0.689	0.689	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.047	-0.014	24.039	-0.603	-0.603	0.000	0.000	0.000	0.000
87	A	93	ASN	0	0.019	0.017	25.962	0.553	0.553	0.000	0.000	0.000	0.000
88	A	94	MET	0	-0.007	-0.012	26.753	-0.432	-0.432	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.794	-0.874	29.634	8.588	8.588	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.733	-0.855	29.372	10.093	10.093	0.000	0.000	0.000	0.000
91	A	97	GLU	-1	-0.789	-0.893	31.618	9.480	9.480	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.041	-0.032	29.341	-0.205	-0.205	0.000	0.000	0.000	0.000
93	A	99	GLY	0	-0.040	-0.011	30.706	0.002	0.002	0.000	0.000	0.000	0.000
94	A	100	MET	0	-0.100	-0.048	28.694	-0.186	-0.186	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.763	-0.867	24.206	12.440	12.440	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.832	-0.886	21.713	12.378	12.378	0.000	0.000	0.000	0.000
97	A	103	LYS	1	0.775	0.868	21.492	-12.384	-12.384	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.024	0.005	16.589	-0.423	-0.423	0.000	0.000	0.000	0.000
99	A	105	ILE	0	-0.036	-0.014	20.292	0.029	0.029	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.015	-0.003	16.833	0.117	0.117	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.012	0.007	17.963	-0.612	-0.612	0.000	0.000	0.000	0.000
102	A	108	PRO	0	0.027	0.015	15.256	0.933	0.933	0.000	0.000	0.000	0.000
103	A	109	ILE	0	-0.004	0.010	11.032	-0.844	-0.844	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.788	-0.923	15.117	14.991	14.991	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.876	0.942	12.399	-21.692	-21.692	0.000	0.000	0.000	0.000
106	A	112	ILE	0	-0.064	-0.026	11.356	0.251	0.251	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.796	-0.879	15.700	13.679	13.679	0.000	0.000	0.000	0.000
108	A	114	PRO	0	-0.016	0.003	19.222	-0.063	-0.063	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.050	-0.034	21.436	-0.813	-0.813	0.000	0.000	0.000	0.000
110	A	116	HIS	0	-0.012	-0.018	22.877	-0.684	-0.684	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.015	-0.012	22.093	-0.068	-0.068	0.000	0.000	0.000	0.000
112	A	118	TYR	0	-0.098	-0.059	23.080	-0.082	-0.082	0.000	0.000	0.000	0.000
113	A	119	VAL	0	-0.001	0.011	24.037	-0.315	-0.315	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.824	0.896	22.715	-11.905	-11.905	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.746	-0.854	23.759	11.819	11.819	0.000	0.000	0.000	0.000
116	A	122	ILE	0	-0.001	0.009	25.794	-0.175	-0.175	0.000	0.000	0.000	0.000
117	A	123	ASP	-1	-0.965	-0.987	27.218	9.785	9.785	0.000	0.000	0.000	0.000
118	A	124	ASP	-1	-0.826	-0.896	27.499	10.394	10.394	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.059	-0.020	25.106	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	126	SER	0	0.014	0.010	29.188	-0.312	-0.312	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.912	0.915	32.212	-8.239	-8.239	0.000	0.000	0.000	0.000
122	A	128	HIS	0	0.018	0.002	33.522	0.160	0.160	0.000	0.000	0.000	0.000
123	A	129	THR	0	0.006	-0.008	28.115	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.053	0.030	28.749	0.148	0.148	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.841	-0.900	31.019	8.556	8.556	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.871	0.943	31.111	-9.525	-9.525	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.027	0.009	25.956	0.011	0.011	0.000	0.000	0.000	0.000
128	A	134	LYS	1	0.983	0.995	29.511	-8.623	-8.623	0.000	0.000	0.000	0.000
129	A	135	HIS	0	0.018	0.004	31.616	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	136	PHE	0	-0.019	0.003	27.133	-0.155	-0.155	0.000	0.000	0.000	0.000
131	A	137	PHE	0	0.027	-0.002	24.416	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.899	-0.949	30.404	8.602	8.602	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.001	-0.011	33.781	-0.180	-0.180	0.000	0.000	0.000	0.000
134	A	140	TYR	0	-0.081	-0.023	26.791	-0.154	-0.154	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.821	0.903	29.194	-10.008	-10.008	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.896	-0.941	33.510	8.071	8.071	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.085	-0.058	36.911	-0.186	-0.186	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.874	-0.917	31.454	9.758	9.758	0.000	0.000	0.000	0.000
139	A	145	PRO	0	-0.011	-0.005	36.084	-0.085	-0.085	0.000	0.000	0.000	0.000
140	A	146	ASN	0	-0.085	-0.062	36.757	0.010	0.010	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.874	0.947	30.219	-9.664	-9.664	0.000	0.000	0.000	0.000
142	A	148	TRP	0	0.026	0.024	34.052	-0.244	-0.244	0.000	0.000	0.000	0.000
143	A	149	VAL	0	0.030	0.004	30.444	0.226	0.226	0.000	0.000	0.000	0.000
144	A	150	LYS	1	0.768	0.895	33.367	-8.438	-8.438	0.000	0.000	0.000	0.000
145	A	151	VAL	0	-0.019	-0.024	30.730	0.225	0.225	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.781	0.886	32.007	-9.027	-9.027	0.000	0.000	0.000	0.000
147	A	153	GLY	0	-0.028	-0.024	31.523	-0.307	-0.307	0.000	0.000	0.000	0.000
148	A	154	PHE	0	-0.017	-0.010	27.013	0.190	0.190	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.878	-0.906	27.262	10.022	10.022	0.000	0.000	0.000	0.000
150	A	156	ASN	0	0.017	-0.034	26.638	0.347	0.347	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.843	0.907	19.118	-14.345	-14.345	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.897	-0.935	22.440	11.172	11.172	0.000	0.000	0.000	0.000
153	A	159	SER	0	-0.043	-0.046	23.760	0.297	0.297	0.000	0.000	0.000	0.000
154	A	160	ALA	0	0.022	0.016	20.785	0.214	0.214	0.000	0.000	0.000	0.000
155	A	161	ILE	0	0.004	0.000	18.510	0.614	0.614	0.000	0.000	0.000	0.000
156	A	162	LYS	1	0.844	0.922	19.169	-11.113	-11.113	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.006	0.002	19.892	0.153	0.153	0.000	0.000	0.000	0.000
158	A	164	LEU	0	0.015	0.007	13.315	0.258	0.258	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.910	-0.962	16.109	15.034	15.034	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.895	0.950	17.280	-11.782	-11.782	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.054	0.032	16.448	-0.086	-0.086	0.000	0.000	0.000	0.000
162	A	168	ILE	0	-0.002	0.001	12.051	0.454	0.454	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.902	0.940	14.339	-12.854	-12.854	0.000	0.000	0.000	0.000
164	A	170	ALA	0	-0.044	-0.015	16.871	-0.191	-0.191	0.000	0.000	0.000	0.000
165	A	171	TYR	0	-0.004	0.018	11.101	0.569	0.569	0.000	0.000	0.000	0.000
166	A	172	GLN	0	-0.072	-0.022	11.520	-1.042	-1.042	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)