FMO DATABASE

FMODB ID: 85KGY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1689839.871326
FMO2-HF: Nuclear repulsion	1625295.784849
FMO2-HF: Total energy	-64544.086477
FMO2-MP2: Total energy	-64733.712821

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.
107.955	109.424	-0.008	-0.662	-0.799	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 : -0.981 / q_NPA : -0.999

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	-0.063	-0.068	3.851	-2.932	-1.734	-0.009	-0.546	-0.643	0.002
4	A	10	HIS	0	-0.023	-0.045	6.408	-1.624	-1.624	0.000	0.000	0.000	0.000
5	A	11	ASP	-1	-0.879	-0.926	9.540	18.468	18.468	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.052	0.022	11.476	0.180	0.180	0.000	0.000	0.000	0.000
7	A	13	ASP	-1	-0.881	-0.938	13.981	14.904	14.904	0.000	0.000	0.000	0.000
8	A	14	SER	0	-0.019	-0.031	8.825	0.194	0.194	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.041	0.028	8.821	2.771	2.771	0.000	0.000	0.000	0.000
10	A	16	CYM	-1	-0.784	-0.813	5.944	38.549	38.540	-0.001	-0.028	0.038	0.000
11	A	17	VAL	0	0.008	-0.009	8.567	-1.710	-1.710	0.000	0.000	0.000	0.000
12	A	18	VAL	0	0.001	0.009	8.973	1.102	1.102	0.000	0.000	0.000	0.000
13	A	19	ILE	0	-0.046	-0.013	11.136	-1.842	-1.842	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.802	-0.916	14.494	17.278	17.278	0.000	0.000	0.000	0.000
15	A	21	ILE	0	-0.052	-0.034	17.328	-0.878	-0.878	0.000	0.000	0.000	0.000
16	A	22	SER	0	-0.001	-0.012	19.866	0.140	0.140	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.798	0.895	21.112	-12.495	-12.495	0.000	0.000	0.000	0.000
18	A	24	HIS	0	-0.038	-0.031	23.610	-0.251	-0.251	0.000	0.000	0.000	0.000
19	A	25	SER	0	-0.031	0.005	24.310	-0.545	-0.545	0.000	0.000	0.000	0.000
20	A	26	ASN	0	0.042	0.005	26.306	0.153	0.153	0.000	0.000	0.000	0.000
21	A	27	ILE	0	-0.048	-0.015	25.250	-0.302	-0.302	0.000	0.000	0.000	0.000
22	A	28	LYS	1	0.824	0.901	21.427	-13.094	-13.094	0.000	0.000	0.000	0.000
23	A	29	TYR	0	-0.015	-0.020	19.777	-0.468	-0.468	0.000	0.000	0.000	0.000
24	A	30	GLU	-1	-0.842	-0.916	18.847	13.655	13.655	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.065	-0.029	11.761	-0.086	-0.086	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.754	-0.864	16.019	16.899	16.899	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.835	0.902	14.216	-15.555	-15.555	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.999	-0.994	14.868	15.580	15.580	0.000	0.000	0.000	0.000
29	A	35	SER	0	-0.121	-0.083	16.482	0.103	0.103	0.000	0.000	0.000	0.000
30	A	36	GLY	0	0.002	0.007	14.005	0.557	0.557	0.000	0.000	0.000	0.000
31	A	37	ALA	0	-0.034	-0.014	14.641	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	38	LEU	0	-0.008	-0.007	16.261	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	39	MET	0	0.000	0.011	18.248	-0.737	-0.737	0.000	0.000	0.000	0.000
34	A	40	VAL	0	-0.020	-0.022	21.638	0.173	0.173	0.000	0.000	0.000	0.000
35	A	41	ASP	-1	-0.812	-0.865	23.560	11.839	11.839	0.000	0.000	0.000	0.000
36	A	42	ARG	1	0.783	0.852	25.359	-11.349	-11.349	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.025	0.000	27.338	0.286	0.286	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.002	-0.009	28.624	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	45	TYR	0	-0.014	-0.012	31.511	-0.138	-0.138	0.000	0.000	0.000	0.000
40	A	46	GLY	0	0.042	0.027	34.687	-0.320	-0.320	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.067	-0.023	34.911	0.218	0.218	0.000	0.000	0.000	0.000
42	A	48	GLN	0	-0.048	-0.029	32.344	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	49	ASN	0	-0.026	-0.019	28.974	-0.192	-0.192	0.000	0.000	0.000	0.000
44	A	50	TYR	0	0.083	0.041	24.222	-0.223	-0.223	0.000	0.000	0.000	0.000
45	A	51	PRO	0	-0.040	-0.016	26.591	0.090	0.090	0.000	0.000	0.000	0.000
46	A	52	ALA	0	-0.026	-0.023	22.502	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	53	ASN	0	0.008	0.016	18.352	-0.222	-0.222	0.000	0.000	0.000	0.000
48	A	54	TYR	0	-0.012	-0.041	19.128	-0.437	-0.437	0.000	0.000	0.000	0.000
49	A	55	GLY	0	0.053	0.025	15.358	0.356	0.356	0.000	0.000	0.000	0.000
50	A	56	PHE	0	0.047	0.052	11.408	-0.239	-0.239	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.015	0.017	10.939	1.746	1.746	0.000	0.000	0.000	0.000
52	A	58	PRO	0	0.007	0.007	7.422	-0.822	-0.822	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.056	-0.030	7.541	2.920	2.920	0.000	0.000	0.000	0.000
54	A	60	THR	0	0.014	-0.007	10.611	-0.920	-0.920	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.041	-0.021	13.848	0.159	0.159	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.033	0.018	17.582	-0.360	-0.360	0.000	0.000	0.000	0.000
57	A	63	SER	0	-0.095	-0.097	20.300	-0.275	-0.275	0.000	0.000	0.000	0.000
58	A	64	ASP	-1	-0.896	-0.936	22.029	12.852	12.852	0.000	0.000	0.000	0.000
59	A	65	GLY	0	-0.037	-0.013	22.311	-0.363	-0.363	0.000	0.000	0.000	0.000
60	A	66	ASP	-1	-0.830	-0.905	18.198	16.117	16.117	0.000	0.000	0.000	0.000
61	A	67	PRO	0	-0.056	-0.023	13.911	-0.117	-0.117	0.000	0.000	0.000	0.000
62	A	68	VAL	0	0.005	0.012	15.442	-0.698	-0.698	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.728	-0.840	16.033	15.666	15.666	0.000	0.000	0.000	0.000
64	A	70	ALA	0	-0.049	-0.042	15.634	-0.324	-0.324	0.000	0.000	0.000	0.000
65	A	71	LEU	0	-0.035	-0.007	17.715	0.156	0.156	0.000	0.000	0.000	0.000
66	A	72	VAL	0	-0.010	-0.003	15.044	-0.045	-0.045	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.002	-0.013	18.483	-0.316	-0.316	0.000	0.000	0.000	0.000
68	A	74	SER	0	0.033	-0.015	20.084	0.452	0.452	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.840	-0.912	22.205	10.916	10.916	0.000	0.000	0.000	0.000
70	A	76	VAL	0	-0.027	-0.005	20.542	-0.427	-0.427	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.014	-0.004	21.358	0.070	0.070	0.000	0.000	0.000	0.000
72	A	78	PHE	0	0.017	0.002	15.858	0.265	0.265	0.000	0.000	0.000	0.000
73	A	79	GLN	0	0.008	0.025	16.441	-0.646	-0.646	0.000	0.000	0.000	0.000
74	A	80	ALA	0	0.029	0.037	15.835	1.062	1.062	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.029	0.004	13.998	-0.392	-0.392	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.116	-0.058	11.846	1.783	1.783	0.000	0.000	0.000	0.000
77	A	83	VAL	0	0.037	0.004	6.606	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	84	VAL	0	-0.046	-0.016	9.705	0.382	0.382	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.806	0.894	3.410	-43.074	-42.794	0.002	-0.088	-0.194	0.000
80	A	86	ALA	0	-0.005	-0.021	9.755	-1.556	-1.556	0.000	0.000	0.000	0.000
81	A	87	ARG	1	0.776	0.892	12.783	-14.130	-14.130	0.000	0.000	0.000	0.000
82	A	88	LEU	0	0.024	0.005	15.599	-0.648	-0.648	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.062	-0.040	18.401	-0.227	-0.227	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.049	0.014	21.881	-0.633	-0.633	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.020	0.002	22.073	0.698	0.698	0.000	0.000	0.000	0.000
86	A	92	LEU	0	-0.037	-0.012	24.094	-0.581	-0.581	0.000	0.000	0.000	0.000
87	A	93	ASN	0	0.003	0.004	26.071	0.572	0.572	0.000	0.000	0.000	0.000
88	A	94	MET	0	-0.051	-0.038	26.914	-0.452	-0.452	0.000	0.000	0.000	0.000
89	A	95	GLU	-1	-0.797	-0.878	30.134	8.505	8.505	0.000	0.000	0.000	0.000
90	A	96	ASP	-1	-0.729	-0.845	29.690	10.048	10.048	0.000	0.000	0.000	0.000
91	A	97	GLU	-1	-0.776	-0.875	32.090	9.378	9.378	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.039	-0.033	29.493	-0.184	-0.184	0.000	0.000	0.000	0.000
93	A	99	GLY	0	-0.033	-0.013	31.008	0.009	0.009	0.000	0.000	0.000	0.000
94	A	100	MET	0	-0.068	-0.034	29.323	-0.211	-0.211	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.787	-0.887	24.699	12.281	12.281	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-0.792	-0.875	21.962	12.196	12.196	0.000	0.000	0.000	0.000
97	A	103	LYS	1	0.805	0.897	21.694	-12.221	-12.221	0.000	0.000	0.000	0.000
98	A	104	LEU	0	0.034	0.009	16.726	-0.435	-0.435	0.000	0.000	0.000	0.000
99	A	105	ILE	0	-0.041	-0.020	20.432	0.033	0.033	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.038	0.011	16.853	0.077	0.077	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.014	0.006	17.898	-0.645	-0.645	0.000	0.000	0.000	0.000
102	A	108	PRO	0	0.035	0.008	14.716	0.948	0.948	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.004	0.025	10.639	-0.947	-0.947	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.788	-0.907	14.722	14.630	14.630	0.000	0.000	0.000	0.000
105	A	111	LYS	1	0.887	0.939	12.189	-21.548	-21.548	0.000	0.000	0.000	0.000
106	A	112	ILE	0	-0.061	-0.025	10.753	0.443	0.443	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-0.771	-0.861	15.337	13.598	13.598	0.000	0.000	0.000	0.000
108	A	114	PRO	0	0.004	0.011	18.754	-0.241	-0.241	0.000	0.000	0.000	0.000
109	A	115	THR	0	-0.062	-0.027	21.124	-0.776	-0.776	0.000	0.000	0.000	0.000
110	A	116	HIS	0	-0.010	-0.016	22.443	-0.619	-0.619	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.041	-0.026	21.787	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	118	TYR	0	-0.091	-0.054	22.749	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.007	0.020	23.661	-0.247	-0.247	0.000	0.000	0.000	0.000
114	A	120	LYS	1	0.826	0.901	21.848	-12.112	-12.112	0.000	0.000	0.000	0.000
115	A	121	ASP	-1	-0.749	-0.845	23.316	11.770	11.770	0.000	0.000	0.000	0.000
116	A	122	ILE	0	-0.010	-0.014	25.645	-0.099	-0.099	0.000	0.000	0.000	0.000
117	A	123	ASP	-1	-0.962	-0.985	27.328	9.635	9.635	0.000	0.000	0.000	0.000
118	A	124	ASP	-1	-0.816	-0.888	27.275	10.399	10.399	0.000	0.000	0.000	0.000
119	A	125	LEU	0	-0.039	-0.012	24.712	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	SER	0	0.018	0.014	28.846	-0.296	-0.296	0.000	0.000	0.000	0.000
121	A	127	LYS	1	0.906	0.916	32.047	-8.191	-8.191	0.000	0.000	0.000	0.000
122	A	128	HIS	0	0.038	0.014	33.813	0.175	0.175	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.010	-0.010	28.161	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	130	LEU	0	0.052	0.030	28.585	0.132	0.132	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.829	-0.892	31.093	8.494	8.494	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.870	0.938	31.340	-9.395	-9.395	0.000	0.000	0.000	0.000
127	A	133	ILE	0	0.020	0.012	26.041	0.028	0.028	0.000	0.000	0.000	0.000
128	A	134	LYS	1	0.844	0.905	29.603	-8.621	-8.621	0.000	0.000	0.000	0.000
129	A	135	HIS	0	0.016	0.001	31.796	-0.053	-0.053	0.000	0.000	0.000	0.000
130	A	136	PHE	0	-0.019	0.003	27.089	-0.138	-0.138	0.000	0.000	0.000	0.000
131	A	137	PHE	0	0.032	-0.003	24.449	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.835	-0.908	30.411	8.628	8.628	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.006	-0.007	33.654	-0.165	-0.165	0.000	0.000	0.000	0.000
134	A	140	TYR	0	-0.068	-0.021	27.097	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.821	0.889	29.816	-9.789	-9.789	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.893	-0.940	33.781	8.095	8.095	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.075	-0.042	36.788	-0.258	-0.258	0.000	0.000	0.000	0.000
138	A	144	GLU	-1	-0.860	-0.915	31.462	9.781	9.781	0.000	0.000	0.000	0.000
139	A	145	PRO	0	-0.036	-0.015	36.051	-0.101	-0.101	0.000	0.000	0.000	0.000
140	A	146	ASN	0	-0.079	-0.060	37.278	-0.028	-0.028	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.861	0.940	30.723	-9.562	-9.562	0.000	0.000	0.000	0.000
142	A	148	TRP	0	0.032	0.033	34.522	-0.240	-0.240	0.000	0.000	0.000	0.000
143	A	149	VAL	0	0.036	0.003	30.883	0.260	0.260	0.000	0.000	0.000	0.000
144	A	150	LYS	1	0.760	0.884	33.589	-8.494	-8.494	0.000	0.000	0.000	0.000
145	A	151	VAL	0	0.003	-0.008	30.691	0.189	0.189	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.822	0.907	32.207	-8.953	-8.953	0.000	0.000	0.000	0.000
147	A	153	GLY	0	-0.010	-0.008	31.703	-0.305	-0.305	0.000	0.000	0.000	0.000
148	A	154	PHE	0	-0.009	-0.003	27.272	0.229	0.229	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.870	-0.901	27.445	9.962	9.962	0.000	0.000	0.000	0.000
150	A	156	ASN	0	0.016	-0.025	26.587	0.344	0.344	0.000	0.000	0.000	0.000
151	A	157	LYS	1	0.840	0.896	18.771	-14.218	-14.218	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.864	-0.920	22.263	11.181	11.181	0.000	0.000	0.000	0.000
153	A	159	SER	0	-0.038	-0.025	24.204	0.186	0.186	0.000	0.000	0.000	0.000
154	A	160	ALA	0	0.016	0.003	21.026	0.254	0.254	0.000	0.000	0.000	0.000
155	A	161	ILE	0	-0.007	-0.001	18.489	0.617	0.617	0.000	0.000	0.000	0.000
156	A	162	LYS	1	0.826	0.905	19.337	-11.123	-11.123	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.012	-0.004	20.338	0.089	0.089	0.000	0.000	0.000	0.000
158	A	164	LEU	0	0.015	0.011	13.496	0.294	0.294	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.918	-0.975	16.409	14.596	14.596	0.000	0.000	0.000	0.000
160	A	166	LYS	1	0.771	0.882	17.712	-12.227	-12.227	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.041	0.028	16.839	0.047	0.047	0.000	0.000	0.000	0.000
162	A	168	ILE	0	0.001	-0.001	12.314	0.525	0.525	0.000	0.000	0.000	0.000
163	A	169	LYS	1	0.915	0.952	14.569	-12.914	-12.914	0.000	0.000	0.000	0.000
164	A	170	ALA	0	-0.029	-0.009	17.171	-0.217	-0.217	0.000	0.000	0.000	0.000
165	A	171	TYR	0	0.005	0.023	11.574	0.488	0.488	0.000	0.000	0.000	0.000
166	A	172	GLN	0	-0.098	-0.039	12.196	-0.831	-0.831	0.000	0.000	0.000	0.000

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