FMO DATABASE

FMODB ID: V5QG1

Calculation Name: 2A0J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A0J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K082

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	146
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1312570.634953
FMO2-HF: Nuclear repulsion	1258064.329785
FMO2-HF: Total energy	-54506.305169
FMO2-MP2: Total energy	-54667.252036

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:SER)

Summations of interaction energy for fragment #1(A:2: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.
-5.958	-2.165	0.241	-1.615	-2.422	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.009

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	ILE	0	0.030	0.006	2.976	-4.655	-1.435	0.240	-1.464	-1.997	0.007
4	A	5	GLY	0	-0.011	0.003	3.946	-1.383	-1.015	0.000	-0.127	-0.242	0.000
5	A	6	GLU	-1	-0.941	-0.974	5.642	-0.125	-0.125	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.025	-0.011	7.287	0.034	0.034	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.007	0.026	8.750	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.029	0.031	10.423	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.011	-0.023	12.575	0.055	0.055	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.059	-0.034	15.166	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	12	HIS	0	-0.007	0.015	14.631	-0.052	-0.052	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.010	-0.011	12.972	0.086	0.086	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.011	-0.002	17.230	-0.065	-0.065	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.004	-0.009	18.406	0.035	0.035	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.786	-0.863	21.789	0.190	0.190	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.008	0.006	22.938	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.844	-0.898	25.630	0.166	0.166	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.025	-0.026	25.880	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.038	0.026	29.294	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.044	-0.035	30.298	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.848	0.911	24.838	-0.302	-0.302	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.839	0.921	26.820	-0.183	-0.183	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.815	0.877	28.345	-0.210	-0.210	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.038	0.021	22.249	0.002	0.002	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.014	-0.022	22.397	0.025	0.025	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.817	-0.877	24.431	0.213	0.213	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.817	-0.894	24.259	0.242	0.242	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.026	-0.012	20.252	0.013	0.013	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.026	0.005	21.031	0.019	0.019	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.016	-0.025	23.299	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.041	-0.022	19.430	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.016	0.026	16.137	0.027	0.027	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.794	-0.860	19.785	0.192	0.192	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.905	0.950	22.765	-0.176	-0.176	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.867	-0.916	16.744	0.443	0.443	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.017	-0.004	18.275	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.085	-0.050	19.258	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.048	-0.007	21.338	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.005	-0.026	24.145	0.006	0.006	0.000	0.000	0.000	0.000
40	A	41	HIS	0	-0.028	-0.043	25.058	0.014	0.014	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.004	0.002	26.142	0.014	0.014	0.000	0.000	0.000	0.000
42	A	43	ASP	-1	-0.846	-0.894	25.458	0.210	0.210	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.032	-0.006	20.440	0.018	0.018	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.012	0.001	22.709	0.023	0.023	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.824	-0.908	24.849	0.243	0.243	0.000	0.000	0.000	0.000
46	A	47	CYS	0	-0.071	-0.007	21.169	0.019	0.019	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.020	0.010	18.170	0.020	0.020	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.005	-0.014	21.822	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.015	0.004	25.019	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.838	0.910	19.788	-0.423	-0.423	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.742	-0.832	22.544	0.377	0.377	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.781	0.862	24.588	-0.252	-0.252	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.062	-0.014	23.837	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.001	0.006	26.519	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.031	-0.008	24.438	0.038	0.038	0.000	0.000	0.000	0.000
56	A	57	THR	0	-0.042	-0.052	18.954	0.016	0.016	0.000	0.000	0.000	0.000
57	A	58	GLY	0	-0.006	-0.010	19.328	0.056	0.056	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.023	-0.025	15.244	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.003	0.013	19.961	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.051	-0.056	21.463	0.021	0.021	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.054	0.037	22.182	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.023	-0.010	16.263	0.010	0.010	0.000	0.000	0.000	0.000
63	A	64	ALA	0	-0.012	-0.001	18.538	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.006	0.007	13.745	0.072	0.072	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.036	0.026	16.188	0.009	0.009	0.000	0.000	0.000	0.000
66	A	67	HIS	0	0.006	-0.007	14.953	0.024	0.024	0.000	0.000	0.000	0.000
67	A	68	GLY	0	0.039	0.010	16.565	-0.080	-0.080	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.864	0.933	14.490	-0.511	-0.511	0.000	0.000	0.000	0.000
69	A	70	HIS	0	0.137	0.050	18.964	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.038	0.030	20.513	0.015	0.015	0.000	0.000	0.000	0.000
71	A	72	GLY	0	-0.040	-0.012	22.590	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.022	0.019	16.266	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.827	0.896	17.524	-0.211	-0.211	0.000	0.000	0.000	0.000
74	A	75	GLN	0	-0.031	-0.007	10.594	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.032	-0.015	9.934	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.005	-0.021	11.906	0.012	0.012	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.035	0.004	12.161	0.050	0.050	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.027	0.009	13.053	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.039	-0.027	13.413	0.110	0.110	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.015	-0.001	15.441	-0.079	-0.079	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.803	0.897	19.061	-0.291	-0.291	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.070	-0.057	20.795	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	84	ARG	1	0.744	0.853	24.377	-0.181	-0.181	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.853	-0.937	27.574	0.177	0.177	0.000	0.000	0.000	0.000
85	A	86	PRO	0	-0.053	-0.014	26.780	0.017	0.017	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.016	0.020	26.051	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.009	-0.011	27.200	0.012	0.012	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.055	0.000	21.847	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.844	-0.909	26.108	0.264	0.264	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.012	0.011	24.626	0.007	0.007	0.000	0.000	0.000	0.000
91	A	92	PRO	0	0.027	0.001	23.317	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.796	-0.880	26.005	0.250	0.250	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.008	0.003	27.946	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.782	0.889	26.846	-0.230	-0.230	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.007	0.002	27.185	0.014	0.014	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.060	-0.038	22.097	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.054	0.022	22.656	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.036	0.002	17.318	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.005	-0.004	17.866	0.008	0.008	0.000	0.000	0.000	0.000
100	A	101	PHE	0	0.031	0.017	9.091	0.040	0.040	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.029	-0.015	14.508	-0.062	-0.062	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.022	-0.014	9.825	0.139	0.139	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.020	0.022	13.535	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.016	-0.021	11.638	0.119	0.119	0.000	0.000	0.000	0.000
105	A	106	PRO	0	0.026	0.022	13.109	-0.078	-0.078	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.922	-0.967	16.099	0.306	0.306	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.007	-0.009	15.725	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.016	0.017	12.160	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.002	-0.018	12.809	0.090	0.090	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.024	0.006	13.247	0.078	0.078	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.875	-0.938	7.531	0.924	0.924	0.000	0.000	0.000	0.000
112	A	113	HIS	0	0.041	0.012	8.322	0.316	0.316	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.023	0.000	10.422	0.104	0.104	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.781	-0.874	7.216	0.520	0.520	0.000	0.000	0.000	0.000
115	A	116	VAL	0	-0.005	0.002	5.126	0.222	0.222	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.018	0.005	6.982	0.060	0.060	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.042	-0.004	9.914	-0.105	-0.105	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.827	0.883	5.601	-0.791	-0.791	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.027	0.007	7.695	-0.133	-0.133	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.026	0.007	9.559	-0.227	-0.227	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.000	0.004	11.417	-0.137	-0.137	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.861	0.945	6.234	-1.606	-1.606	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.025	0.004	11.505	-0.118	-0.118	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.042	-0.018	14.515	-0.125	-0.125	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.002	-0.004	12.897	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.866	0.916	16.877	-0.172	-0.172	0.000	0.000	0.000	0.000
127	A	128	SER	0	0.056	0.024	18.432	0.021	0.021	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.005	0.029	11.954	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.859	0.927	16.045	-0.352	-0.352	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.821	-0.910	18.288	0.202	0.202	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.001	0.004	16.949	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.010	-0.002	13.497	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	134	MET	0	-0.019	-0.008	17.750	0.006	0.006	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.074	-0.046	20.970	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.042	-0.002	17.273	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	137	SER	0	0.018	0.002	20.550	0.007	0.007	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.071	-0.059	18.606	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.064	0.025	16.266	0.041	0.041	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.841	-0.945	13.869	0.308	0.308	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.806	-0.871	13.336	0.245	0.245	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.009	0.011	13.408	0.062	0.062	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.879	0.921	8.359	-0.284	-0.284	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.012	0.022	8.987	0.239	0.239	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.001	0.016	9.499	0.100	0.100	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.009	0.001	8.714	0.105	0.105	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.118	-0.083	3.858	0.462	0.667	0.001	-0.024	-0.183	0.000

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