FMO DATABASE

FMODB ID: 1N7JZ

Calculation Name: 2O3A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O3A

Chain ID: A

ChEMBL ID:

UniProt ID: O29507

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	OptH
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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1689104.377584
FMO2-HF: Nuclear repulsion	1624354.878542
FMO2-HF: Total energy	-64749.499043
FMO2-MP2: Total energy	-64943.023759

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:1:LEU)

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

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.
-16.214	-8.735	16.623	-8.776	-15.327	-0.048

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.008

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	3	VAL	0	0.007	-0.005	2.577	-3.110	0.071	0.444	-1.278	-2.347	0.003
4	A	4	TYR	0	0.005	0.015	4.992	-0.094	-0.011	-0.001	-0.008	-0.073	0.000
5	A	5	VAL	0	0.036	0.021	8.503	-0.026	-0.026	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.021	-0.005	11.081	0.011	0.011	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.861	0.929	13.912	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.024	-0.022	17.031	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.023	0.002	19.514	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.062	-0.024	22.697	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.912	0.925	24.215	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.040	0.019	28.048	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.811	-0.910	30.341	0.029	0.029	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.762	0.853	30.384	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.714	-0.839	25.447	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.812	0.925	25.325	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.968	0.986	25.656	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.073	0.036	21.898	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.024	-0.007	20.962	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.019	0.006	20.106	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.058	-0.026	20.035	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.031	0.038	15.701	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.026	0.011	15.632	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.012	-0.013	15.604	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	-0.017	14.086	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.002	-0.011	11.747	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.885	0.943	11.207	-0.140	-0.140	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.046	-0.025	12.763	0.013	0.013	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.027	-0.001	10.466	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.013	0.013	8.073	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.057	-0.025	7.228	0.035	0.035	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.905	0.960	5.145	-0.544	-0.544	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.047	0.012	9.629	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.101	-0.038	11.488	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.004	-0.014	11.630	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.029	0.001	15.955	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.868	-0.928	19.106	0.035	0.035	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.021	-0.018	21.357	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.917	-0.942	23.822	0.071	0.071	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.860	-0.924	25.654	0.045	0.045	0.000	0.000	0.000	0.000
41	A	41	LYS	1	1.042	0.993	26.044	-0.054	-0.054	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.049	0.036	27.853	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.033	-0.016	22.240	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.014	-0.016	21.938	0.009	0.009	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.954	-0.959	23.608	0.074	0.074	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.028	0.017	24.877	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.035	-0.025	18.732	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.931	0.965	21.087	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.886	-0.932	22.895	0.084	0.084	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.098	-0.050	20.323	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.008	-0.003	18.019	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.813	-0.894	20.536	0.140	0.140	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.853	0.936	23.907	-0.071	-0.071	0.000	0.000	0.000	0.000
54	A	54	TRP	0	-0.021	-0.038	20.928	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.022	0.021	19.949	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.020	0.005	16.280	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.893	-0.939	14.076	0.403	0.403	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.027	0.007	12.003	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.011	0.006	12.494	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.005	-0.011	15.656	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.927	0.963	17.260	-0.168	-0.168	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.036	0.028	19.020	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.026	-0.018	17.267	0.007	0.007	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.014	0.009	20.671	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	TRP	0	0.081	0.022	18.429	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.922	0.967	17.936	0.007	0.007	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.835	0.910	19.259	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.025	0.012	13.199	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.002	-0.013	13.244	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.907	0.953	15.229	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.860	-0.913	15.956	0.057	0.057	0.000	0.000	0.000	0.000
72	A	72	PHE	0	-0.046	0.008	6.449	0.030	0.030	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.824	-0.910	10.553	0.110	0.110	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.015	-0.005	6.933	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.018	0.011	5.631	0.053	0.053	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.841	0.933	6.968	0.233	0.233	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.006	-0.005	7.010	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	78	HIS	0	0.022	0.006	9.688	0.046	0.046	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.065	-0.028	10.601	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.002	-0.014	14.034	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	MET	0	0.051	0.023	17.520	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.035	-0.023	20.011	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.018	0.023	17.008	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.020	-0.014	15.301	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.015	0.012	14.670	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.073	0.032	7.992	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.053	-0.039	11.118	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.002	0.001	12.877	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.991	1.003	10.706	0.227	0.227	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.020	0.002	6.403	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.947	-0.973	6.601	-0.619	-0.619	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.937	-0.983	7.159	-0.678	-0.678	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.020	-0.016	3.546	-0.419	-0.154	0.006	-0.046	-0.225	0.000
94	A	94	LYS	1	0.904	0.942	2.316	-1.253	-0.108	1.008	-0.803	-1.351	0.000
95	A	95	ARG	1	0.940	0.978	3.246	-1.402	-0.579	0.061	-0.167	-0.717	-0.004
96	A	96	ALA	0	-0.027	0.019	2.425	-0.040	0.463	0.556	-0.244	-0.815	0.001
97	A	97	ASP	-1	-0.863	-0.922	2.768	-6.098	-3.357	0.923	-1.551	-2.113	-0.017
98	A	98	LYS	1	0.839	0.897	2.329	-3.122	-0.885	3.547	-3.004	-2.779	-0.031
99	A	99	VAL	0	0.002	0.003	2.045	2.675	-2.238	8.430	-1.020	-2.497	-0.001
100	A	100	LEU	0	-0.024	-0.011	4.411	-0.006	0.033	-0.001	-0.026	-0.012	0.000
101	A	101	VAL	0	-0.004	-0.007	7.526	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.003	-0.012	9.036	0.019	0.019	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.016	-0.021	12.795	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.058	0.047	15.466	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.054	-0.029	18.534	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.893	-0.962	19.849	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	LYN	0	-0.002	0.014	22.666	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.018	-0.005	22.223	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.009	-0.014	21.876	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.063	0.040	22.045	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.804	-0.911	21.981	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.044	-0.025	16.615	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.024	-0.010	17.058	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.925	-0.958	18.454	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.078	-0.040	17.155	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	CYS	0	-0.083	-0.021	12.982	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.785	-0.880	10.665	-0.234	-0.234	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.049	-0.026	9.039	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.006	0.002	12.604	0.034	0.034	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.018	-0.006	10.355	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.003	0.011	13.662	0.018	0.018	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.052	-0.027	11.876	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.006	-0.003	15.786	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.011	-0.003	19.164	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.010	-0.001	21.991	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.068	0.034	22.480	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.023	-0.018	17.611	0.007	0.007	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.016	0.004	20.397	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.761	-0.904	17.606	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.046	-0.023	16.198	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.012	-0.002	16.218	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.033	-0.013	14.998	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.044	-0.001	10.489	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.001	0.012	11.168	0.012	0.012	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.006	0.001	11.972	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	PHE	0	0.006	-0.003	5.934	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.014	-0.007	6.765	0.018	0.018	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.915	-0.949	7.415	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.923	0.964	8.681	0.075	0.075	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.071	-0.031	2.462	-0.366	-0.372	1.233	-0.201	-1.027	0.002
141	A	141	LEU	0	-0.049	-0.028	2.673	-1.376	-0.047	0.418	-0.425	-1.322	-0.001
142	A	142	GLY	0	0.010	0.027	4.684	-0.192	-0.140	-0.001	-0.003	-0.049	0.000
143	A	143	LYS	1	0.961	0.974	6.042	-0.114	-0.114	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.001	0.006	9.811	0.022	0.022	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.042	-0.028	12.736	0.013	0.013	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.882	-0.927	12.675	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.113	-0.039	10.444	0.031	0.031	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.062	-0.032	14.235	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.022	0.002	13.959	0.023	0.023	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.911	-0.963	17.332	0.175	0.175	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.906	-0.949	19.084	0.205	0.205	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.120	-0.046	20.902	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.892	0.949	22.482	-0.121	-0.121	0.000	0.000	0.000	0.000
154	A	154	ILE	0	-0.058	-0.022	25.122	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.960	0.987	20.605	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.007	0.002	23.919	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.008	0.005	24.419	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.041	0.007	23.524	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.059	-0.040	26.434	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.902	-0.950	29.616	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.952	0.969	31.598	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.004	0.023	32.516	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.932	0.956	30.802	-0.030	-0.030	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.972	0.996	30.072	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.014	0.008	27.880	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.014	0.006	26.619	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.022	0.014	28.155	0.003	0.003	0.000	0.000	0.000	0.000

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