FMO DATABASE

FMODB ID: G56N1

Calculation Name: 2O9X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O9X

Chain ID: A

ChEMBL ID:

UniProt ID: O30064

Base Structure: X-ray

Registration Date: 2023-09-21

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	161
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1720349.144284
FMO2-HF: Nuclear repulsion	1655117.736884
FMO2-HF: Total energy	-65231.4074
FMO2-MP2: Total energy	-65423.799962

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:-8:ARG)

Summations of interaction energy for fragment #1(A:-8:ARG)

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.
-153.389	-151.371	14.672	-7.456	-9.233	-0.075

Interaction energy analysis for fragmet #1(A:-8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.890 / q_NPA : 0.939

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	-6	ASN	0	-0.011	-0.020	1.779	-39.717	-39.770	12.722	-6.679	-5.990	-0.078
4	A	-5	LEU	0	0.007	0.000	2.602	-6.043	-4.067	1.951	-0.774	-3.152	0.003
5	A	-4	TYR	0	-0.038	-0.018	4.987	3.457	3.552	-0.001	-0.003	-0.091	0.000
6	A	-3	PHE	0	-0.018	-0.010	8.059	3.160	3.160	0.000	0.000	0.000	0.000
7	A	-2	GLN	0	-0.006	0.004	8.831	-3.622	-3.622	0.000	0.000	0.000	0.000
8	A	-1	GLY	0	0.042	0.023	10.325	1.825	1.825	0.000	0.000	0.000	0.000
9	A	0	HIS	0	-0.011	-0.008	7.342	2.072	2.072	0.000	0.000	0.000	0.000
10	A	1	MET	0	0.002	-0.003	10.903	1.178	1.178	0.000	0.000	0.000	0.000
11	A	2	ARG	1	0.831	0.926	10.991	23.931	23.931	0.000	0.000	0.000	0.000
12	A	3	GLU	-1	-0.814	-0.922	7.307	-30.529	-30.529	0.000	0.000	0.000	0.000
13	A	4	HIS	0	-0.009	-0.009	10.084	0.998	0.998	0.000	0.000	0.000	0.000
14	A	5	LEU	0	-0.027	-0.006	13.552	1.167	1.167	0.000	0.000	0.000	0.000
15	A	6	LYS	1	0.875	0.925	10.247	20.049	20.049	0.000	0.000	0.000	0.000
16	A	7	LEU	0	-0.011	0.003	12.492	0.704	0.704	0.000	0.000	0.000	0.000
17	A	8	PHE	0	0.020	-0.006	13.620	0.949	0.949	0.000	0.000	0.000	0.000
18	A	9	SER	0	-0.016	-0.006	14.997	0.558	0.558	0.000	0.000	0.000	0.000
19	A	10	LEU	0	-0.011	0.011	11.842	0.650	0.650	0.000	0.000	0.000	0.000
20	A	11	ILE	0	-0.005	0.018	16.304	0.730	0.730	0.000	0.000	0.000	0.000
21	A	12	PHE	0	0.018	0.000	18.939	0.693	0.693	0.000	0.000	0.000	0.000
22	A	13	SER	0	-0.042	-0.019	19.018	0.490	0.490	0.000	0.000	0.000	0.000
23	A	14	TYR	0	0.004	-0.010	21.126	0.204	0.204	0.000	0.000	0.000	0.000
24	A	15	PRO	0	-0.006	0.016	20.646	-0.490	-0.490	0.000	0.000	0.000	0.000
25	A	16	ASP	-1	-0.754	-0.876	19.244	-13.125	-13.125	0.000	0.000	0.000	0.000
26	A	17	GLU	-1	-0.870	-0.951	19.395	-12.850	-12.850	0.000	0.000	0.000	0.000
27	A	18	ASP	-1	-0.833	-0.880	14.500	-17.624	-17.624	0.000	0.000	0.000	0.000
28	A	19	LYS	1	0.799	0.879	14.771	12.176	12.176	0.000	0.000	0.000	0.000
29	A	20	LEU	0	0.017	0.014	15.180	-0.825	-0.825	0.000	0.000	0.000	0.000
30	A	21	GLY	0	0.031	0.019	14.870	-0.557	-0.557	0.000	0.000	0.000	0.000
31	A	22	LYS	1	0.776	0.849	10.243	17.245	17.245	0.000	0.000	0.000	0.000
32	A	23	ALA	0	0.015	0.012	10.970	-1.492	-1.492	0.000	0.000	0.000	0.000
33	A	24	ILE	0	-0.001	0.001	13.120	-0.664	-0.664	0.000	0.000	0.000	0.000
34	A	25	ALA	0	-0.002	0.002	9.163	-0.651	-0.651	0.000	0.000	0.000	0.000
35	A	26	LEU	0	-0.034	-0.023	7.517	-2.031	-2.031	0.000	0.000	0.000	0.000
36	A	27	ALA	0	-0.017	-0.005	9.546	-1.048	-1.048	0.000	0.000	0.000	0.000
37	A	28	GLU	-1	-0.827	-0.913	11.769	-17.537	-17.537	0.000	0.000	0.000	0.000
38	A	29	GLY	0	-0.056	-0.013	8.264	-0.394	-0.394	0.000	0.000	0.000	0.000
39	A	30	ILE	0	-0.055	-0.022	9.246	-1.115	-1.115	0.000	0.000	0.000	0.000
40	A	31	GLY	0	0.013	0.008	10.968	1.271	1.271	0.000	0.000	0.000	0.000
41	A	32	LEU	0	-0.055	-0.025	13.723	1.876	1.876	0.000	0.000	0.000	0.000
42	A	33	THR	0	0.029	-0.001	16.270	0.715	0.715	0.000	0.000	0.000	0.000
43	A	34	GLU	-1	-0.883	-0.925	18.216	-12.393	-12.393	0.000	0.000	0.000	0.000
44	A	35	ILE	0	-0.019	-0.008	17.107	0.283	0.283	0.000	0.000	0.000	0.000
45	A	36	ALA	0	0.087	0.036	15.705	0.120	0.120	0.000	0.000	0.000	0.000
46	A	37	GLN	0	-0.025	-0.002	17.296	-0.349	-0.349	0.000	0.000	0.000	0.000
47	A	38	THR	0	-0.026	-0.046	20.633	0.466	0.466	0.000	0.000	0.000	0.000
48	A	39	LEU	0	-0.051	-0.021	16.674	0.322	0.322	0.000	0.000	0.000	0.000
49	A	40	LYS	1	0.760	0.857	16.680	16.331	16.331	0.000	0.000	0.000	0.000
50	A	41	GLN	0	-0.079	-0.028	19.990	0.183	0.183	0.000	0.000	0.000	0.000
51	A	42	VAL	0	-0.014	0.006	22.859	0.574	0.574	0.000	0.000	0.000	0.000
52	A	43	ASP	-1	-0.839	-0.923	24.600	-10.037	-10.037	0.000	0.000	0.000	0.000
53	A	44	ILE	0	0.044	0.021	22.581	0.032	0.032	0.000	0.000	0.000	0.000
54	A	45	GLU	-1	-0.894	-0.919	25.382	-9.449	-9.449	0.000	0.000	0.000	0.000
55	A	46	ALA	0	-0.004	-0.018	28.920	0.112	0.112	0.000	0.000	0.000	0.000
56	A	47	LEU	0	-0.004	0.009	22.512	0.068	0.068	0.000	0.000	0.000	0.000
57	A	48	GLN	0	0.016	-0.003	25.830	-0.326	-0.326	0.000	0.000	0.000	0.000
58	A	49	VAL	0	-0.005	0.012	27.222	0.217	0.217	0.000	0.000	0.000	0.000
59	A	50	GLU	-1	-0.754	-0.865	29.097	-9.558	-9.558	0.000	0.000	0.000	0.000
60	A	51	TYR	0	0.004	-0.007	23.980	0.242	0.242	0.000	0.000	0.000	0.000
61	A	52	THR	0	-0.026	-0.043	28.107	0.102	0.102	0.000	0.000	0.000	0.000
62	A	53	SER	0	-0.078	-0.041	30.794	0.205	0.205	0.000	0.000	0.000	0.000
63	A	54	LEU	0	0.017	0.005	28.683	0.227	0.227	0.000	0.000	0.000	0.000
64	A	55	PHE	0	-0.072	-0.039	26.516	0.034	0.034	0.000	0.000	0.000	0.000
65	A	56	ILE	0	-0.012	0.001	27.943	0.009	0.009	0.000	0.000	0.000	0.000
66	A	57	SER	0	-0.021	-0.022	32.128	0.172	0.172	0.000	0.000	0.000	0.000
67	A	58	SER	0	-0.018	-0.020	35.575	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	59	HIS	0	0.007	0.014	36.977	0.008	0.008	0.000	0.000	0.000	0.000
69	A	60	PRO	0	-0.072	-0.015	40.399	0.172	0.172	0.000	0.000	0.000	0.000
70	A	61	SER	0	0.011	-0.020	38.839	0.037	0.037	0.000	0.000	0.000	0.000
71	A	62	VAL	0	0.027	0.025	33.753	0.044	0.044	0.000	0.000	0.000	0.000
72	A	63	PRO	0	-0.046	-0.015	34.164	0.051	0.051	0.000	0.000	0.000	0.000
73	A	64	CYS	0	-0.043	0.007	31.064	0.357	0.357	0.000	0.000	0.000	0.000
74	A	65	PRO	0	0.034	0.019	30.470	-0.346	-0.346	0.000	0.000	0.000	0.000
75	A	66	PRO	0	0.031	0.034	26.075	0.007	0.007	0.000	0.000	0.000	0.000
76	A	67	TYR	0	-0.107	-0.086	26.949	-0.237	-0.237	0.000	0.000	0.000	0.000
77	A	68	GLN	0	0.020	0.003	27.989	0.613	0.613	0.000	0.000	0.000	0.000
78	A	69	SER	0	-0.037	-0.059	29.942	0.324	0.324	0.000	0.000	0.000	0.000
79	A	70	TYR	0	-0.012	-0.006	32.728	0.315	0.315	0.000	0.000	0.000	0.000
80	A	71	PHE	0	-0.016	-0.016	31.626	0.210	0.210	0.000	0.000	0.000	0.000
81	A	72	GLU	-1	-0.821	-0.873	31.552	-9.394	-9.394	0.000	0.000	0.000	0.000
82	A	73	GLU	-1	-0.851	-0.927	35.298	-8.340	-8.340	0.000	0.000	0.000	0.000
83	A	74	GLY	0	-0.013	0.014	37.105	0.239	0.239	0.000	0.000	0.000	0.000
84	A	75	SER	0	-0.054	-0.026	37.515	0.150	0.150	0.000	0.000	0.000	0.000
85	A	76	VAL	0	0.010	-0.005	31.804	-0.157	-0.157	0.000	0.000	0.000	0.000
86	A	77	TYR	0	-0.001	-0.010	30.943	0.187	0.187	0.000	0.000	0.000	0.000
87	A	78	GLY	0	0.052	0.049	33.843	0.255	0.255	0.000	0.000	0.000	0.000
88	A	79	LYS	1	0.815	0.897	33.766	8.738	8.738	0.000	0.000	0.000	0.000
89	A	80	ALA	0	0.060	0.033	31.654	-0.186	-0.186	0.000	0.000	0.000	0.000
90	A	81	SER	0	-0.024	-0.036	29.573	-0.227	-0.227	0.000	0.000	0.000	0.000
91	A	82	LEU	0	-0.058	-0.026	29.427	-0.236	-0.236	0.000	0.000	0.000	0.000
92	A	83	ARG	1	0.739	0.827	30.246	9.139	9.139	0.000	0.000	0.000	0.000
93	A	84	ALA	0	0.064	0.052	25.514	-0.258	-0.258	0.000	0.000	0.000	0.000
94	A	85	ALA	0	0.052	0.020	25.654	-0.374	-0.374	0.000	0.000	0.000	0.000
95	A	86	GLU	-1	-0.881	-0.919	26.619	-9.695	-9.695	0.000	0.000	0.000	0.000
96	A	87	LEU	0	-0.034	-0.015	24.203	-0.032	-0.032	0.000	0.000	0.000	0.000
97	A	88	TYR	0	-0.001	-0.028	22.243	-0.543	-0.543	0.000	0.000	0.000	0.000
98	A	89	SER	0	0.012	0.003	22.797	-0.301	-0.301	0.000	0.000	0.000	0.000
99	A	90	LYS	1	0.788	0.875	24.989	10.283	10.283	0.000	0.000	0.000	0.000
100	A	91	TYR	0	-0.015	0.001	19.339	0.259	0.259	0.000	0.000	0.000	0.000
101	A	92	GLY	0	-0.051	-0.011	19.959	-0.656	-0.656	0.000	0.000	0.000	0.000
102	A	93	LEU	0	-0.025	-0.008	16.923	-0.371	-0.371	0.000	0.000	0.000	0.000
103	A	94	ASN	0	-0.024	-0.026	20.018	0.892	0.892	0.000	0.000	0.000	0.000
104	A	95	TYR	0	0.018	-0.014	20.186	-0.702	-0.702	0.000	0.000	0.000	0.000
105	A	96	VAL	0	-0.055	-0.029	18.893	0.509	0.509	0.000	0.000	0.000	0.000
106	A	97	TYR	0	-0.018	-0.011	20.839	-0.230	-0.230	0.000	0.000	0.000	0.000
107	A	98	GLU	-1	-0.898	-0.958	22.776	-11.016	-11.016	0.000	0.000	0.000	0.000
108	A	99	SER	0	-0.056	-0.018	25.080	0.441	0.441	0.000	0.000	0.000	0.000
109	A	100	GLU	-1	-0.792	-0.875	24.573	-10.169	-10.169	0.000	0.000	0.000	0.000
110	A	101	PRO	0	-0.019	0.020	26.477	-0.131	-0.131	0.000	0.000	0.000	0.000
111	A	102	PRO	0	-0.009	-0.008	24.483	-0.276	-0.276	0.000	0.000	0.000	0.000
112	A	103	ASP	-1	-0.712	-0.811	24.253	-10.403	-10.403	0.000	0.000	0.000	0.000
113	A	104	HIS	0	0.008	0.022	23.588	-0.175	-0.175	0.000	0.000	0.000	0.000
114	A	105	ILE	0	0.026	0.010	22.587	-0.553	-0.553	0.000	0.000	0.000	0.000
115	A	106	SER	0	-0.069	-0.040	18.907	-0.648	-0.648	0.000	0.000	0.000	0.000
116	A	107	VAL	0	0.042	0.028	18.497	-0.929	-0.929	0.000	0.000	0.000	0.000
117	A	108	GLU	-1	-0.805	-0.905	19.219	-12.254	-12.254	0.000	0.000	0.000	0.000
118	A	109	LEU	0	-0.026	-0.013	17.409	-0.540	-0.540	0.000	0.000	0.000	0.000
119	A	110	GLU	-1	-0.892	-0.921	14.826	-18.236	-18.236	0.000	0.000	0.000	0.000
120	A	111	PHE	0	0.014	0.016	15.256	-1.145	-1.145	0.000	0.000	0.000	0.000
121	A	112	LEU	0	-0.002	-0.004	17.360	-0.546	-0.546	0.000	0.000	0.000	0.000
122	A	113	SER	0	-0.083	-0.050	12.205	-1.052	-1.052	0.000	0.000	0.000	0.000
123	A	114	MET	0	-0.035	-0.027	12.802	-1.584	-1.584	0.000	0.000	0.000	0.000
124	A	115	ASN	0	-0.025	-0.004	14.262	-0.691	-0.691	0.000	0.000	0.000	0.000
125	A	116	PRO	0	0.010	0.011	15.218	0.899	0.899	0.000	0.000	0.000	0.000
126	A	117	GLU	-1	-0.885	-0.960	16.869	-17.249	-17.249	0.000	0.000	0.000	0.000
127	A	118	LEU	0	0.023	0.016	20.583	0.628	0.628	0.000	0.000	0.000	0.000
128	A	119	LEU	0	-0.005	-0.007	19.837	0.360	0.360	0.000	0.000	0.000	0.000
129	A	120	SER	0	-0.101	-0.077	22.761	0.213	0.213	0.000	0.000	0.000	0.000
130	A	121	ASP	-1	-0.899	-0.919	25.967	-11.098	-11.098	0.000	0.000	0.000	0.000
131	A	122	PHE	0	0.011	-0.005	22.548	0.320	0.320	0.000	0.000	0.000	0.000
132	A	123	ARG	1	0.880	0.954	24.190	12.414	12.414	0.000	0.000	0.000	0.000
133	A	124	ASP	-1	-0.849	-0.933	26.690	-10.009	-10.009	0.000	0.000	0.000	0.000
134	A	125	TRP	0	-0.007	-0.016	26.060	0.320	0.320	0.000	0.000	0.000	0.000
135	A	126	PHE	0	0.020	-0.004	21.292	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	127	LEU	0	-0.025	0.000	26.643	-0.089	-0.089	0.000	0.000	0.000	0.000
137	A	128	GLU	-1	-0.815	-0.901	28.815	-8.762	-8.762	0.000	0.000	0.000	0.000
138	A	129	PHE	0	0.021	0.018	24.932	0.153	0.153	0.000	0.000	0.000	0.000
139	A	130	ALA	0	-0.003	-0.007	26.445	0.061	0.061	0.000	0.000	0.000	0.000
140	A	131	LYS	1	0.775	0.865	28.067	8.981	8.981	0.000	0.000	0.000	0.000
141	A	133	VAL	0	0.029	-0.006	27.034	0.149	0.149	0.000	0.000	0.000	0.000
142	A	134	GLU	-1	-0.843	-0.898	29.611	-9.913	-9.913	0.000	0.000	0.000	0.000
143	A	135	GLU	-1	-0.922	-0.957	30.844	-8.162	-8.162	0.000	0.000	0.000	0.000
144	A	136	LYS	1	0.781	0.879	33.542	8.486	8.486	0.000	0.000	0.000	0.000
145	A	137	SER	0	-0.031	-0.032	31.298	0.259	0.259	0.000	0.000	0.000	0.000
146	A	138	GLU	-1	-0.931	-0.947	31.373	-9.053	-9.053	0.000	0.000	0.000	0.000
147	A	139	ILE	0	-0.029	-0.013	26.307	-0.275	-0.275	0.000	0.000	0.000	0.000
148	A	140	TYR	0	-0.019	-0.032	22.675	-0.375	-0.375	0.000	0.000	0.000	0.000
149	A	141	ALA	0	0.043	0.041	26.423	-0.384	-0.384	0.000	0.000	0.000	0.000
150	A	142	THR	0	-0.034	-0.013	24.477	-0.113	-0.113	0.000	0.000	0.000	0.000
151	A	143	PHE	0	0.003	-0.012	21.221	-0.443	-0.443	0.000	0.000	0.000	0.000
152	A	144	ALA	0	0.009	0.029	23.340	-0.402	-0.402	0.000	0.000	0.000	0.000
153	A	145	ARG	1	0.830	0.887	25.898	9.817	9.817	0.000	0.000	0.000	0.000
154	A	146	ALA	0	-0.061	-0.032	21.584	-0.127	-0.127	0.000	0.000	0.000	0.000
155	A	147	PHE	0	0.014	0.006	20.573	-0.501	-0.501	0.000	0.000	0.000	0.000
156	A	148	ARG	1	0.876	0.904	22.651	10.036	10.036	0.000	0.000	0.000	0.000
157	A	149	LYS	1	0.911	0.948	24.146	12.035	12.035	0.000	0.000	0.000	0.000
158	A	150	PHE	0	-0.041	-0.023	17.427	-0.155	-0.155	0.000	0.000	0.000	0.000
159	A	151	LEU	0	0.004	0.012	22.023	-0.388	-0.388	0.000	0.000	0.000	0.000
160	A	152	GLU	-1	-0.808	-0.859	23.935	-9.993	-9.993	0.000	0.000	0.000	0.000
161	A	153	LYS	1	0.786	0.906	20.060	15.191	15.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:ARG)