FMO DATABASE

FMODB ID: 1N74Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1722281.367832
FMO2-HF: Nuclear repulsion	1657051.782367
FMO2-HF: Total energy	-65229.585465
FMO2-MP2: Total energy	-65422.469902

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.
-145.354	-143.165	13.149	-6.559	-8.778	-0.07

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 : 0.872 / q_NPA : 0.922

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	-0.029	-0.017	1.813	-36.538	-36.325	11.234	-5.888	-5.559	-0.073
4	A	-5	LEU	0	0.019	0.007	2.610	-2.043	-0.172	1.916	-0.666	-3.121	0.003
5	A	-4	TYR	0	-0.043	-0.036	4.813	3.673	3.778	-0.001	-0.005	-0.098	0.000
6	A	-3	PHE	0	0.009	0.011	7.941	3.016	3.016	0.000	0.000	0.000	0.000
7	A	-2	GLN	0	-0.051	-0.018	8.961	-3.348	-3.348	0.000	0.000	0.000	0.000
8	A	-1	GLY	0	0.083	0.025	9.734	1.440	1.440	0.000	0.000	0.000	0.000
9	A	0	HIS	0	0.006	0.006	7.566	2.995	2.995	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.015	0.011	11.301	0.721	0.721	0.000	0.000	0.000	0.000
11	A	2	ARG	1	0.867	0.941	10.438	24.150	24.150	0.000	0.000	0.000	0.000
12	A	3	GLU	-1	-0.832	-0.929	7.881	-31.219	-31.219	0.000	0.000	0.000	0.000
13	A	4	HIS	0	-0.035	-0.032	10.701	1.041	1.041	0.000	0.000	0.000	0.000
14	A	5	LEU	0	0.012	0.009	14.135	0.987	0.987	0.000	0.000	0.000	0.000
15	A	6	LYS	1	0.892	0.954	11.163	19.767	19.767	0.000	0.000	0.000	0.000
16	A	7	LEU	0	0.009	0.012	13.289	0.920	0.920	0.000	0.000	0.000	0.000
17	A	8	PHE	0	0.029	0.015	14.458	1.011	1.011	0.000	0.000	0.000	0.000
18	A	9	SER	0	-0.001	-0.012	16.061	0.585	0.585	0.000	0.000	0.000	0.000
19	A	10	LEU	0	-0.051	-0.027	12.427	0.590	0.590	0.000	0.000	0.000	0.000
20	A	11	ILE	0	-0.038	-0.018	16.952	0.682	0.682	0.000	0.000	0.000	0.000
21	A	12	PHE	0	-0.042	-0.026	19.514	0.744	0.744	0.000	0.000	0.000	0.000
22	A	13	SER	0	0.002	0.013	19.675	0.262	0.262	0.000	0.000	0.000	0.000
23	A	14	TYR	0	0.014	0.008	22.087	0.267	0.267	0.000	0.000	0.000	0.000
24	A	15	PRO	0	-0.001	0.009	21.229	-0.558	-0.558	0.000	0.000	0.000	0.000
25	A	16	ASP	-1	-0.753	-0.880	19.328	-13.437	-13.437	0.000	0.000	0.000	0.000
26	A	17	GLU	-1	-0.872	-0.925	19.449	-12.891	-12.891	0.000	0.000	0.000	0.000
27	A	18	ASP	-1	-0.795	-0.883	14.545	-18.158	-18.158	0.000	0.000	0.000	0.000
28	A	19	LYS	1	0.800	0.896	15.375	12.494	12.494	0.000	0.000	0.000	0.000
29	A	20	LEU	0	-0.014	-0.009	15.346	-0.916	-0.916	0.000	0.000	0.000	0.000
30	A	21	GLY	0	0.032	0.013	14.902	-0.437	-0.437	0.000	0.000	0.000	0.000
31	A	22	LYS	1	0.795	0.855	10.971	17.800	17.800	0.000	0.000	0.000	0.000
32	A	23	ALA	0	0.001	0.006	11.397	-1.405	-1.405	0.000	0.000	0.000	0.000
33	A	24	ILE	0	-0.011	-0.006	13.197	-0.796	-0.796	0.000	0.000	0.000	0.000
34	A	25	ALA	0	0.013	0.012	9.731	-0.442	-0.442	0.000	0.000	0.000	0.000
35	A	26	LEU	0	-0.033	-0.017	8.463	-1.777	-1.777	0.000	0.000	0.000	0.000
36	A	27	ALA	0	-0.022	-0.009	9.975	-0.720	-0.720	0.000	0.000	0.000	0.000
37	A	28	GLU	-1	-0.819	-0.894	11.858	-17.841	-17.841	0.000	0.000	0.000	0.000
38	A	29	GLY	0	-0.016	0.001	8.478	-0.373	-0.373	0.000	0.000	0.000	0.000
39	A	30	ILE	0	-0.100	-0.039	9.388	-0.479	-0.479	0.000	0.000	0.000	0.000
40	A	31	GLY	0	0.009	0.001	11.236	1.290	1.290	0.000	0.000	0.000	0.000
41	A	32	LEU	0	-0.067	-0.032	13.651	1.891	1.891	0.000	0.000	0.000	0.000
42	A	33	THR	0	0.035	-0.004	16.587	0.428	0.428	0.000	0.000	0.000	0.000
43	A	34	GLU	-1	-0.849	-0.904	18.664	-12.388	-12.388	0.000	0.000	0.000	0.000
44	A	35	ILE	0	-0.063	-0.038	17.675	0.301	0.301	0.000	0.000	0.000	0.000
45	A	36	ALA	0	0.054	0.023	16.496	-0.158	-0.158	0.000	0.000	0.000	0.000
46	A	37	GLN	0	-0.001	0.006	18.269	-0.328	-0.328	0.000	0.000	0.000	0.000
47	A	38	THR	0	-0.030	-0.026	21.287	0.333	0.333	0.000	0.000	0.000	0.000
48	A	39	LEU	0	-0.049	-0.018	17.458	0.304	0.304	0.000	0.000	0.000	0.000
49	A	40	LYS	1	0.779	0.857	16.847	16.647	16.647	0.000	0.000	0.000	0.000
50	A	41	GLN	0	-0.102	-0.038	20.218	0.182	0.182	0.000	0.000	0.000	0.000
51	A	42	VAL	0	0.018	0.010	23.336	0.490	0.490	0.000	0.000	0.000	0.000
52	A	43	ASP	-1	-0.925	-0.962	25.201	-9.974	-9.974	0.000	0.000	0.000	0.000
53	A	44	ILE	0	0.056	0.037	22.908	0.166	0.166	0.000	0.000	0.000	0.000
54	A	45	GLU	-1	-0.847	-0.909	25.899	-9.487	-9.487	0.000	0.000	0.000	0.000
55	A	46	ALA	0	-0.008	-0.012	29.298	0.135	0.135	0.000	0.000	0.000	0.000
56	A	47	LEU	0	-0.004	-0.002	23.018	0.060	0.060	0.000	0.000	0.000	0.000
57	A	48	GLN	0	0.004	-0.024	26.366	-0.310	-0.310	0.000	0.000	0.000	0.000
58	A	49	VAL	0	0.025	0.036	27.989	0.162	0.162	0.000	0.000	0.000	0.000
59	A	50	GLU	-1	-0.712	-0.842	29.733	-9.468	-9.468	0.000	0.000	0.000	0.000
60	A	51	TYR	0	0.085	0.041	24.878	0.254	0.254	0.000	0.000	0.000	0.000
61	A	52	THR	0	-0.062	-0.070	28.778	0.087	0.087	0.000	0.000	0.000	0.000
62	A	53	SER	0	-0.090	-0.044	31.452	0.245	0.245	0.000	0.000	0.000	0.000
63	A	54	LEU	0	-0.036	-0.034	29.781	0.206	0.206	0.000	0.000	0.000	0.000
64	A	55	PHE	0	-0.085	-0.031	27.586	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	56	ILE	0	-0.015	0.004	28.525	0.084	0.084	0.000	0.000	0.000	0.000
66	A	57	SER	0	0.003	-0.002	32.402	0.176	0.176	0.000	0.000	0.000	0.000
67	A	58	SER	0	-0.010	-0.029	36.123	-0.100	-0.100	0.000	0.000	0.000	0.000
68	A	59	HIS	0	-0.004	0.006	37.524	0.037	0.037	0.000	0.000	0.000	0.000
69	A	60	PRO	0	-0.036	0.003	40.770	0.176	0.176	0.000	0.000	0.000	0.000
70	A	61	SER	0	0.016	-0.011	38.707	0.054	0.054	0.000	0.000	0.000	0.000
71	A	62	VAL	0	-0.010	0.002	34.628	0.066	0.066	0.000	0.000	0.000	0.000
72	A	63	PRO	0	-0.038	-0.016	34.674	0.056	0.056	0.000	0.000	0.000	0.000
73	A	64	CYS	0	-0.031	0.030	31.757	0.331	0.331	0.000	0.000	0.000	0.000
74	A	65	PRO	0	0.032	0.032	31.296	-0.337	-0.337	0.000	0.000	0.000	0.000
75	A	66	PRO	0	0.024	0.012	27.054	0.047	0.047	0.000	0.000	0.000	0.000
76	A	67	TYR	0	-0.099	-0.077	27.978	-0.215	-0.215	0.000	0.000	0.000	0.000
77	A	68	GLN	0	0.003	0.001	28.813	0.463	0.463	0.000	0.000	0.000	0.000
78	A	69	SER	0	-0.033	-0.029	30.892	0.258	0.258	0.000	0.000	0.000	0.000
79	A	70	TYR	0	0.034	0.015	33.984	0.206	0.206	0.000	0.000	0.000	0.000
80	A	71	PHE	0	-0.034	-0.025	32.641	0.187	0.187	0.000	0.000	0.000	0.000
81	A	72	GLU	-1	-0.849	-0.888	32.333	-9.335	-9.335	0.000	0.000	0.000	0.000
82	A	73	GLU	-1	-0.840	-0.922	35.971	-8.282	-8.282	0.000	0.000	0.000	0.000
83	A	74	GLY	0	-0.007	0.011	37.817	0.255	0.255	0.000	0.000	0.000	0.000
84	A	75	SER	0	-0.056	-0.029	38.665	0.044	0.044	0.000	0.000	0.000	0.000
85	A	76	VAL	0	0.000	-0.018	32.828	-0.167	-0.167	0.000	0.000	0.000	0.000
86	A	77	TYR	0	-0.022	-0.008	31.133	0.182	0.182	0.000	0.000	0.000	0.000
87	A	78	GLY	0	0.046	0.035	34.479	0.256	0.256	0.000	0.000	0.000	0.000
88	A	79	LYS	1	0.858	0.933	34.003	8.611	8.611	0.000	0.000	0.000	0.000
89	A	80	ALA	0	0.069	0.017	31.939	-0.177	-0.177	0.000	0.000	0.000	0.000
90	A	81	SER	0	-0.029	-0.023	30.226	-0.255	-0.255	0.000	0.000	0.000	0.000
91	A	82	LEU	0	-0.014	-0.010	30.222	-0.211	-0.211	0.000	0.000	0.000	0.000
92	A	83	ARG	1	0.748	0.841	30.594	9.104	9.104	0.000	0.000	0.000	0.000
93	A	84	ALA	0	0.070	0.037	26.540	-0.247	-0.247	0.000	0.000	0.000	0.000
94	A	85	ALA	0	0.045	0.016	26.320	-0.359	-0.359	0.000	0.000	0.000	0.000
95	A	86	GLU	-1	-0.943	-0.957	26.744	-9.667	-9.667	0.000	0.000	0.000	0.000
96	A	87	LEU	0	-0.012	-0.009	23.885	-0.101	-0.101	0.000	0.000	0.000	0.000
97	A	88	TYR	0	-0.007	-0.013	22.353	-0.598	-0.598	0.000	0.000	0.000	0.000
98	A	89	SER	0	0.043	0.016	22.419	-0.296	-0.296	0.000	0.000	0.000	0.000
99	A	90	LYS	1	0.774	0.884	24.449	10.212	10.212	0.000	0.000	0.000	0.000
100	A	91	TYR	0	-0.053	-0.032	18.937	0.246	0.246	0.000	0.000	0.000	0.000
101	A	92	GLY	0	-0.062	-0.026	19.701	-0.640	-0.640	0.000	0.000	0.000	0.000
102	A	93	LEU	0	0.018	0.027	16.688	-0.494	-0.494	0.000	0.000	0.000	0.000
103	A	94	ASN	0	-0.051	-0.048	19.161	1.012	1.012	0.000	0.000	0.000	0.000
104	A	95	TYR	0	-0.012	-0.032	20.582	-0.569	-0.569	0.000	0.000	0.000	0.000
105	A	96	VAL	0	-0.041	-0.012	19.457	0.500	0.500	0.000	0.000	0.000	0.000
106	A	97	TYR	0	0.011	-0.008	21.808	0.027	0.027	0.000	0.000	0.000	0.000
107	A	98	GLU	-1	-0.935	-0.960	23.655	-10.972	-10.972	0.000	0.000	0.000	0.000
108	A	99	SER	0	-0.052	-0.041	25.625	0.354	0.354	0.000	0.000	0.000	0.000
109	A	100	GLU	-1	-0.816	-0.883	25.171	-10.060	-10.060	0.000	0.000	0.000	0.000
110	A	101	PRO	0	0.005	0.034	26.965	-0.139	-0.139	0.000	0.000	0.000	0.000
111	A	102	PRO	0	-0.004	-0.009	25.240	-0.291	-0.291	0.000	0.000	0.000	0.000
112	A	103	ASP	-1	-0.719	-0.828	25.306	-10.220	-10.220	0.000	0.000	0.000	0.000
113	A	104	HIS	0	0.003	0.021	24.358	-0.244	-0.244	0.000	0.000	0.000	0.000
114	A	105	ILE	0	0.015	0.016	23.347	-0.478	-0.478	0.000	0.000	0.000	0.000
115	A	106	SER	0	-0.044	-0.032	19.817	-0.678	-0.678	0.000	0.000	0.000	0.000
116	A	107	VAL	0	0.025	0.017	19.434	-0.913	-0.913	0.000	0.000	0.000	0.000
117	A	108	GLU	-1	-0.752	-0.874	19.773	-12.317	-12.317	0.000	0.000	0.000	0.000
118	A	109	LEU	0	-0.056	-0.016	18.294	-0.638	-0.638	0.000	0.000	0.000	0.000
119	A	110	GLU	-1	-0.852	-0.905	15.438	-17.885	-17.885	0.000	0.000	0.000	0.000
120	A	111	PHE	0	0.013	0.017	15.965	-0.996	-0.996	0.000	0.000	0.000	0.000
121	A	112	LEU	0	0.035	0.022	17.235	-0.578	-0.578	0.000	0.000	0.000	0.000
122	A	113	SER	0	-0.161	-0.103	13.382	-1.139	-1.139	0.000	0.000	0.000	0.000
123	A	114	MET	0	-0.060	-0.035	12.764	-1.809	-1.809	0.000	0.000	0.000	0.000
124	A	115	ASN	0	-0.025	-0.008	13.992	-0.998	-0.998	0.000	0.000	0.000	0.000
125	A	116	PRO	0	0.025	0.022	14.818	0.820	0.820	0.000	0.000	0.000	0.000
126	A	117	GLU	-1	-0.898	-0.967	16.971	-16.038	-16.038	0.000	0.000	0.000	0.000
127	A	118	LEU	0	0.006	-0.003	20.163	0.560	0.560	0.000	0.000	0.000	0.000
128	A	119	LEU	0	0.012	0.005	21.083	0.384	0.384	0.000	0.000	0.000	0.000
129	A	120	SER	0	-0.130	-0.089	22.835	0.323	0.323	0.000	0.000	0.000	0.000
130	A	121	ASP	-1	-0.926	-0.930	25.651	-10.928	-10.928	0.000	0.000	0.000	0.000
131	A	122	PHE	0	0.036	0.019	23.028	0.306	0.306	0.000	0.000	0.000	0.000
132	A	123	ARG	1	0.911	0.953	24.667	12.152	12.152	0.000	0.000	0.000	0.000
133	A	124	ASP	-1	-0.864	-0.929	27.514	-9.978	-9.978	0.000	0.000	0.000	0.000
134	A	125	TRP	0	0.069	0.027	26.819	0.291	0.291	0.000	0.000	0.000	0.000
135	A	126	PHE	0	-0.020	-0.003	21.712	-0.121	-0.121	0.000	0.000	0.000	0.000
136	A	127	LEU	0	-0.101	-0.077	27.049	-0.210	-0.210	0.000	0.000	0.000	0.000
137	A	128	GLU	-1	-0.797	-0.894	29.615	-8.749	-8.749	0.000	0.000	0.000	0.000
138	A	129	PHE	0	0.007	0.008	25.851	0.122	0.122	0.000	0.000	0.000	0.000
139	A	130	ALA	0	0.012	0.007	27.379	0.083	0.083	0.000	0.000	0.000	0.000
140	A	131	LYS	1	0.760	0.875	28.848	8.935	8.935	0.000	0.000	0.000	0.000
141	A	133	VAL	0	0.031	0.012	28.071	0.132	0.132	0.000	0.000	0.000	0.000
142	A	134	GLU	-1	-0.850	-0.895	30.447	-9.756	-9.756	0.000	0.000	0.000	0.000
143	A	135	GLU	-1	-0.914	-0.971	31.557	-8.180	-8.180	0.000	0.000	0.000	0.000
144	A	136	LYS	1	0.766	0.850	34.641	8.417	8.417	0.000	0.000	0.000	0.000
145	A	137	SER	0	-0.006	-0.011	32.299	0.205	0.205	0.000	0.000	0.000	0.000
146	A	138	GLU	-1	-0.952	-0.958	31.727	-9.155	-9.155	0.000	0.000	0.000	0.000
147	A	139	ILE	0	-0.031	-0.014	26.954	-0.261	-0.261	0.000	0.000	0.000	0.000
148	A	140	TYR	0	-0.041	-0.042	23.634	-0.310	-0.310	0.000	0.000	0.000	0.000
149	A	141	ALA	0	0.048	0.032	26.682	-0.423	-0.423	0.000	0.000	0.000	0.000
150	A	142	THR	0	-0.030	-0.002	24.733	-0.153	-0.153	0.000	0.000	0.000	0.000
151	A	143	PHE	0	0.024	-0.009	21.824	-0.308	-0.308	0.000	0.000	0.000	0.000
152	A	144	ALA	0	0.045	0.042	24.021	-0.292	-0.292	0.000	0.000	0.000	0.000
153	A	145	ARG	1	0.840	0.888	26.524	9.861	9.861	0.000	0.000	0.000	0.000
154	A	146	ALA	0	-0.075	-0.057	22.510	-0.201	-0.201	0.000	0.000	0.000	0.000
155	A	147	PHE	0	0.019	0.022	21.386	-0.544	-0.544	0.000	0.000	0.000	0.000
156	A	148	ARG	1	0.914	0.943	23.584	9.917	9.917	0.000	0.000	0.000	0.000
157	A	149	LYS	1	0.900	0.947	24.867	11.848	11.848	0.000	0.000	0.000	0.000
158	A	150	PHE	0	-0.036	-0.023	18.185	-0.151	-0.151	0.000	0.000	0.000	0.000
159	A	151	LEU	0	0.008	0.024	23.115	-0.285	-0.285	0.000	0.000	0.000	0.000
160	A	152	GLU	-1	-0.863	-0.907	24.514	-9.933	-9.933	0.000	0.000	0.000	0.000
161	A	153	LYS	1	0.775	0.901	20.429	14.914	14.914	0.000	0.000	0.000	0.000

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