FMO DATABASE

FMODB ID: J3Y49

Calculation Name: 2B2A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B2A

Chain ID: A

ChEMBL ID:

UniProt ID: O77448

Base Structure: X-ray

Registration Date: 2023-03-13

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	170
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1861305.443853
FMO2-HF: Nuclear repulsion	1792165.329182
FMO2-HF: Total energy	-69140.114671
FMO2-MP2: Total energy	-69344.918063

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:13:MET)

Summations of interaction energy for fragment #1(A:13:MET)

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.
-3.045	-1.092	0.002	-0.994	-0.962	0.004

Interaction energy analysis for fragmet #1(A:13:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.001

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	15	THR	0	-0.059	-0.018	3.883	-0.374	1.482	-0.004	-0.948	-0.905	0.004
4	A	16	ARG	1	0.888	0.946	6.151	1.395	1.395	0.000	0.000	0.000	0.000
5	A	17	LYS	1	0.951	0.976	9.971	0.715	0.715	0.000	0.000	0.000	0.000
6	A	18	GLU	-1	-0.780	-0.886	12.649	-0.875	-0.875	0.000	0.000	0.000	0.000
7	A	19	ASP	-1	-0.835	-0.896	8.957	-1.186	-1.186	0.000	0.000	0.000	0.000
8	A	20	LEU	0	-0.009	-0.003	8.370	0.042	0.042	0.000	0.000	0.000	0.000
9	A	21	LEU	0	0.011	-0.004	10.352	0.176	0.176	0.000	0.000	0.000	0.000
10	A	22	THR	0	-0.036	-0.029	13.468	0.116	0.116	0.000	0.000	0.000	0.000
11	A	23	VAL	0	-0.027	0.003	9.559	0.129	0.129	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.008	-0.015	11.896	0.121	0.121	0.000	0.000	0.000	0.000
13	A	25	LYN	0	0.006	0.008	14.093	0.079	0.079	0.000	0.000	0.000	0.000
14	A	26	GLN	0	-0.077	-0.045	14.725	0.128	0.128	0.000	0.000	0.000	0.000
15	A	27	ILE	0	-0.065	-0.025	12.468	0.069	0.069	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.030	-0.033	17.065	0.000	0.000	0.000	0.000	0.000	0.000
17	A	29	ALA	0	0.001	0.002	18.327	0.014	0.014	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.022	-0.009	14.076	0.007	0.007	0.000	0.000	0.000	0.000
19	A	31	LYS	1	0.865	0.927	18.577	0.176	0.176	0.000	0.000	0.000	0.000
20	A	32	TYR	0	-0.018	0.013	20.538	0.017	0.017	0.000	0.000	0.000	0.000
21	A	33	VAL	0	0.030	0.005	16.216	-0.049	-0.049	0.000	0.000	0.000	0.000
22	A	34	SER	0	-0.028	-0.010	18.184	0.057	0.057	0.000	0.000	0.000	0.000
23	A	35	ASN	0	-0.011	0.003	17.892	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	36	LEU	0	0.045	0.019	18.321	0.044	0.044	0.000	0.000	0.000	0.000
25	A	37	TYR	0	0.021	0.015	20.386	0.043	0.043	0.000	0.000	0.000	0.000
26	A	38	GLU	-1	-0.851	-0.952	23.484	-0.298	-0.298	0.000	0.000	0.000	0.000
27	A	39	PHE	0	-0.004	0.012	22.338	0.024	0.024	0.000	0.000	0.000	0.000
28	A	40	LEU	0	0.016	0.017	23.642	0.027	0.027	0.000	0.000	0.000	0.000
29	A	41	LEU	0	-0.032	0.001	26.075	0.027	0.027	0.000	0.000	0.000	0.000
30	A	42	ALA	0	-0.007	-0.004	27.261	0.021	0.021	0.000	0.000	0.000	0.000
31	A	43	THR	0	-0.064	-0.057	26.403	0.018	0.018	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.922	-0.969	29.267	-0.160	-0.160	0.000	0.000	0.000	0.000
33	A	45	LYS	1	0.773	0.888	27.624	0.226	0.226	0.000	0.000	0.000	0.000
34	A	46	ILE	0	-0.059	-0.024	26.927	0.000	0.000	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.039	0.003	30.837	0.005	0.005	0.000	0.000	0.000	0.000
36	A	48	GLN	0	-0.014	-0.008	32.451	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.016	-0.014	33.656	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	50	SER	0	-0.002	0.008	31.582	0.009	0.009	0.000	0.000	0.000	0.000
39	A	51	GLU	-1	-0.954	-0.965	32.343	-0.190	-0.190	0.000	0.000	0.000	0.000
40	A	52	LEU	0	-0.006	-0.017	27.083	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.790	-0.885	25.257	-0.325	-0.325	0.000	0.000	0.000	0.000
42	A	54	THR	0	-0.001	-0.001	26.352	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	55	GLN	0	-0.058	-0.037	21.178	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	56	PHE	0	0.009	0.000	21.655	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	57	GLN	0	0.018	0.009	22.440	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	58	GLU	-1	-0.782	-0.862	18.957	-0.659	-0.659	0.000	0.000	0.000	0.000
47	A	59	PHE	0	0.008	0.017	15.867	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	60	LEU	0	-0.010	0.005	18.329	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	61	THR	0	-0.017	-0.014	20.273	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	62	THR	0	-0.121	-0.067	16.660	-0.068	-0.068	0.000	0.000	0.000	0.000
51	A	63	THR	0	-0.011	0.006	14.523	-0.166	-0.166	0.000	0.000	0.000	0.000
52	A	64	ILE	0	-0.024	-0.002	13.233	0.095	0.095	0.000	0.000	0.000	0.000
53	A	65	ILE	0	-0.018	-0.009	14.209	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	66	ALA	0	0.007	-0.006	14.543	0.015	0.015	0.000	0.000	0.000	0.000
55	A	67	SER	0	0.047	0.017	16.444	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	68	GLU	-1	-0.866	-0.920	18.766	-0.225	-0.225	0.000	0.000	0.000	0.000
57	A	69	GLN	0	0.016	0.005	20.844	0.032	0.032	0.000	0.000	0.000	0.000
58	A	70	ASN	0	0.022	0.021	23.023	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	71	LEU	0	0.015	0.009	22.688	0.022	0.022	0.000	0.000	0.000	0.000
60	A	72	VAL	0	0.028	0.013	26.125	0.003	0.003	0.000	0.000	0.000	0.000
61	A	73	GLU	-1	-0.817	-0.924	27.822	-0.175	-0.175	0.000	0.000	0.000	0.000
62	A	74	ASN	0	-0.086	-0.045	27.775	0.003	0.003	0.000	0.000	0.000	0.000
63	A	75	TYR	0	-0.031	-0.037	23.536	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	76	LYS	1	0.809	0.938	28.593	0.177	0.177	0.000	0.000	0.000	0.000
65	A	77	GLN	0	-0.068	-0.029	31.694	0.015	0.015	0.000	0.000	0.000	0.000
66	A	87	MET	0	0.020	0.016	28.110	0.008	0.008	0.000	0.000	0.000	0.000
67	A	88	THR	0	-0.074	-0.050	25.350	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	89	ILE	0	0.017	-0.004	20.794	0.005	0.005	0.000	0.000	0.000	0.000
69	A	90	LYS	1	0.926	0.967	21.687	0.131	0.131	0.000	0.000	0.000	0.000
70	A	91	GLN	0	0.125	0.074	22.660	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	92	VAL	0	0.018	0.026	23.804	0.007	0.007	0.000	0.000	0.000	0.000
72	A	93	ILE	0	-0.014	-0.008	17.797	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	94	ASP	-1	-0.874	-0.952	20.841	-0.114	-0.114	0.000	0.000	0.000	0.000
74	A	95	ASP	-1	-0.839	-0.924	22.492	-0.098	-0.098	0.000	0.000	0.000	0.000
75	A	96	SER	0	-0.046	-0.027	20.718	0.000	0.000	0.000	0.000	0.000	0.000
76	A	97	ILE	0	-0.034	-0.033	17.757	0.002	0.002	0.000	0.000	0.000	0.000
77	A	98	ILE	0	-0.027	-0.004	20.816	0.021	0.021	0.000	0.000	0.000	0.000
78	A	99	LEU	0	-0.012	-0.003	24.043	0.014	0.014	0.000	0.000	0.000	0.000
79	A	100	LEU	0	-0.081	-0.016	17.799	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	101	GLY	0	0.007	0.003	22.120	0.013	0.013	0.000	0.000	0.000	0.000
81	A	102	ASN	0	-0.041	-0.034	22.859	0.010	0.010	0.000	0.000	0.000	0.000
82	A	103	LYS	1	0.921	0.983	19.582	0.151	0.151	0.000	0.000	0.000	0.000
83	A	104	GLN	0	0.022	0.022	17.109	0.046	0.046	0.000	0.000	0.000	0.000
84	A	105	ASN	0	-0.027	-0.029	12.799	0.038	0.038	0.000	0.000	0.000	0.000
85	A	106	TYR	0	0.021	0.032	12.276	-0.059	-0.059	0.000	0.000	0.000	0.000
86	A	107	VAL	0	0.000	-0.003	8.535	0.093	0.093	0.000	0.000	0.000	0.000
87	A	108	GLN	0	-0.009	-0.029	11.017	0.010	0.010	0.000	0.000	0.000	0.000
88	A	109	GLN	0	0.023	-0.004	13.968	0.031	0.031	0.000	0.000	0.000	0.000
89	A	110	ILE	0	-0.025	-0.008	8.402	0.103	0.103	0.000	0.000	0.000	0.000
90	A	111	GLY	0	-0.014	-0.003	12.605	-0.060	-0.060	0.000	0.000	0.000	0.000
91	A	112	THR	0	-0.010	-0.010	14.142	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	113	THR	0	-0.017	0.005	17.557	0.038	0.038	0.000	0.000	0.000	0.000
93	A	114	THR	0	0.000	-0.016	21.111	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	115	ILE	0	-0.014	-0.006	23.622	0.014	0.014	0.000	0.000	0.000	0.000
95	A	116	GLY	0	-0.003	-0.001	27.441	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	117	PHE	0	0.003	-0.009	27.693	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	118	TYR	0	-0.012	0.005	27.179	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	119	VAL	0	-0.011	-0.014	20.626	0.011	0.011	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.951	-0.960	21.997	0.054	0.054	0.000	0.000	0.000	0.000
100	A	121	TYR	0	0.051	0.005	17.185	0.002	0.002	0.000	0.000	0.000	0.000
101	A	122	GLU	-1	-0.865	-0.940	18.183	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	123	ASN	0	-0.029	0.012	17.741	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	124	ILE	0	-0.064	-0.051	15.730	0.037	0.037	0.000	0.000	0.000	0.000
104	A	125	ASN	0	-0.070	-0.030	13.914	0.094	0.094	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.030	-0.004	11.122	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	127	SER	0	0.063	0.050	14.728	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.887	0.935	9.793	0.597	0.597	0.000	0.000	0.000	0.000
108	A	129	GLN	0	0.070	0.030	10.762	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	130	THR	0	0.025	0.008	11.197	0.021	0.021	0.000	0.000	0.000	0.000
110	A	131	LEU	0	0.032	0.032	13.811	0.027	0.027	0.000	0.000	0.000	0.000
111	A	132	TYR	0	0.020	-0.005	16.362	0.052	0.052	0.000	0.000	0.000	0.000
112	A	133	SER	0	-0.031	-0.022	16.948	0.040	0.040	0.000	0.000	0.000	0.000
113	A	134	SER	0	0.020	-0.004	18.924	0.006	0.006	0.000	0.000	0.000	0.000
114	A	135	ASN	0	0.047	0.028	17.851	0.059	0.059	0.000	0.000	0.000	0.000
115	A	136	PHE	0	0.056	0.016	14.734	0.014	0.014	0.000	0.000	0.000	0.000
116	A	137	ARG	1	0.907	0.969	19.765	0.288	0.288	0.000	0.000	0.000	0.000
117	A	138	ASN	0	0.005	0.004	23.128	0.039	0.039	0.000	0.000	0.000	0.000
118	A	139	LEU	0	-0.006	0.011	19.524	0.010	0.010	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.011	0.001	23.205	0.015	0.015	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.061	-0.042	24.688	0.025	0.025	0.000	0.000	0.000	0.000
121	A	142	ILE	0	-0.016	0.007	26.461	0.012	0.012	0.000	0.000	0.000	0.000
122	A	143	PHE	0	0.001	-0.001	21.533	0.004	0.004	0.000	0.000	0.000	0.000
123	A	144	GLY	0	0.079	0.056	27.034	0.018	0.018	0.000	0.000	0.000	0.000
124	A	145	GLU	-1	-0.868	-0.956	27.223	-0.159	-0.159	0.000	0.000	0.000	0.000
125	A	146	GLU	-1	-0.937	-0.971	26.631	-0.145	-0.145	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.792	-0.888	26.231	-0.218	-0.218	0.000	0.000	0.000	0.000
127	A	148	PHE	0	-0.009	-0.015	19.763	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	149	LYS	1	0.813	0.884	21.877	0.119	0.119	0.000	0.000	0.000	0.000
129	A	150	TYR	0	0.049	0.038	22.256	0.005	0.005	0.000	0.000	0.000	0.000
130	A	151	PHE	0	0.050	0.035	18.000	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	152	LEU	0	-0.050	-0.034	16.685	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	153	ILE	0	-0.061	-0.028	16.880	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	154	ASP	-1	-0.828	-0.893	18.717	-0.230	-0.230	0.000	0.000	0.000	0.000
134	A	155	PHE	0	-0.045	-0.024	17.087	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	156	LEU	0	-0.082	-0.017	11.018	-0.031	-0.031	0.000	0.000	0.000	0.000
136	A	157	VAL	0	0.023	0.009	12.335	0.002	0.002	0.000	0.000	0.000	0.000
137	A	158	PHE	0	0.003	-0.016	8.063	-0.186	-0.186	0.000	0.000	0.000	0.000
138	A	159	THR	0	0.028	0.011	10.763	0.165	0.165	0.000	0.000	0.000	0.000
139	A	160	LYS	1	0.823	0.895	10.419	0.474	0.474	0.000	0.000	0.000	0.000
140	A	161	VAL	0	-0.049	-0.023	7.916	0.157	0.157	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.905	-0.953	8.896	-1.144	-1.144	0.000	0.000	0.000	0.000
142	A	163	GLN	0	-0.024	-0.036	11.609	0.017	0.017	0.000	0.000	0.000	0.000
143	A	164	ASN	0	-0.050	-0.036	12.596	-0.128	-0.128	0.000	0.000	0.000	0.000
144	A	165	GLY	0	0.052	0.043	8.873	-0.097	-0.097	0.000	0.000	0.000	0.000
145	A	166	TYR	0	-0.057	-0.064	8.054	0.371	0.371	0.000	0.000	0.000	0.000
146	A	167	LEU	0	0.022	0.006	3.651	-1.539	-1.442	0.006	-0.046	-0.057	0.000
147	A	168	GLN	0	-0.035	-0.030	5.868	0.540	0.540	0.000	0.000	0.000	0.000
148	A	169	VAL	0	-0.073	-0.052	7.789	0.067	0.067	0.000	0.000	0.000	0.000
149	A	170	ALA	0	0.033	0.020	10.543	0.182	0.182	0.000	0.000	0.000	0.000
150	A	171	GLY	0	0.131	0.081	12.115	-0.134	-0.134	0.000	0.000	0.000	0.000
151	A	172	VAL	0	-0.011	-0.004	12.413	0.010	0.010	0.000	0.000	0.000	0.000
152	A	173	CYS	0	-0.024	-0.011	8.110	-0.131	-0.131	0.000	0.000	0.000	0.000
153	A	174	LEU	0	0.044	0.009	7.596	0.158	0.158	0.000	0.000	0.000	0.000
154	A	175	ASN	0	-0.032	-0.019	7.299	0.161	0.161	0.000	0.000	0.000	0.000
155	A	176	GLN	0	0.017	0.023	9.097	0.161	0.161	0.000	0.000	0.000	0.000
156	A	177	TYR	0	0.017	-0.018	12.583	0.034	0.034	0.000	0.000	0.000	0.000
157	A	178	PHE	0	0.029	0.012	10.928	0.027	0.027	0.000	0.000	0.000	0.000
158	A	179	SER	0	-0.027	-0.018	12.199	0.104	0.104	0.000	0.000	0.000	0.000
159	A	180	VAL	0	-0.006	-0.003	14.423	0.032	0.032	0.000	0.000	0.000	0.000
160	A	181	GLN	0	0.030	0.045	16.101	0.011	0.011	0.000	0.000	0.000	0.000
161	A	182	VAL	0	-0.011	-0.007	15.028	0.037	0.037	0.000	0.000	0.000	0.000
162	A	183	LYS	1	0.861	0.943	16.295	0.094	0.094	0.000	0.000	0.000	0.000
163	A	184	GLN	0	-0.054	-0.033	16.515	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	185	LYS	1	0.955	0.962	17.754	-0.153	-0.153	0.000	0.000	0.000	0.000
165	A	186	LYS	1	0.968	0.970	17.921	-0.363	-0.363	0.000	0.000	0.000	0.000
166	A	187	TRP	0	0.027	0.032	12.253	-0.139	-0.139	0.000	0.000	0.000	0.000
167	A	188	TYR	0	0.028	0.015	15.723	0.051	0.051	0.000	0.000	0.000	0.000
168	A	189	LYS	1	0.905	0.948	10.365	-0.987	-0.987	0.000	0.000	0.000	0.000
169	A	190	ASN	0	0.019	0.007	10.422	0.013	0.013	0.000	0.000	0.000	0.000
170	A	191	ASN	0	0.069	0.054	5.677	-0.384	-0.384	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:MET)