FMO DATABASE

FMODB ID: 984Y2

Calculation Name: 2O0I-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O0I

Chain ID: 1

ChEMBL ID:

UniProt ID: Q02192

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1655733.228998
FMO2-HF: Nuclear repulsion	1587211.704211
FMO2-HF: Total energy	-68521.524787
FMO2-MP2: Total energy	-68726.674245

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(1:57:SER)

Summations of interaction energy for fragment #1(1:57: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.
-0.226	1.786	-0.02	-1.029	-0.964	0

Interaction energy analysis for fragmet #1(1:57:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.031

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].
3	1	59	ILE	0	0.038	0.021	3.837	-0.484	1.489	-0.019	-1.015	-0.939
4	1	60	PRO	0	-0.014	-0.027	6.079	-0.120	-0.120	0.000	0.000	0.000
5	1	61	GLY	0	0.020	0.016	8.613	-0.113	-0.113	0.000	0.000	0.000
6	1	62	SER	0	-0.064	-0.050	8.886	-0.127	-0.127	0.000	0.000	0.000
7	1	63	ALA	0	0.044	0.037	10.633	0.067	0.067	0.000	0.000	0.000
8	1	64	ALA	0	-0.021	-0.021	10.467	-0.048	-0.048	0.000	0.000	0.000
9	1	65	THR	0	-0.038	-0.001	4.709	0.021	0.060	-0.001	-0.014	-0.025
10	1	66	LEU	0	0.004	-0.009	4.922	0.239	0.239	0.000	0.000	0.000
11	1	67	ASN	0	0.041	0.020	6.202	-0.231	-0.231	0.000	0.000	0.000
12	1	68	THR	0	-0.011	-0.022	5.400	0.069	0.069	0.000	0.000	0.000
13	1	69	SER	0	-0.050	-0.031	8.273	0.093	0.093	0.000	0.000	0.000
14	1	70	ILE	0	0.005	0.019	11.563	0.052	0.052	0.000	0.000	0.000
15	1	71	THR	0	0.024	-0.012	12.654	-0.024	-0.024	0.000	0.000	0.000
16	1	72	LYS	1	0.873	0.972	13.654	0.149	0.149	0.000	0.000	0.000
17	1	73	ASN	0	0.002	-0.009	13.752	0.036	0.036	0.000	0.000	0.000
18	1	74	ILE	0	-0.029	-0.004	7.527	-0.038	-0.038	0.000	0.000	0.000
19	1	75	GLN	0	0.060	0.019	9.691	0.028	0.028	0.000	0.000	0.000
20	1	76	ASN	0	-0.043	-0.031	7.292	-0.015	-0.015	0.000	0.000	0.000
21	1	77	GLY	0	0.010	0.017	4.970	0.036	0.036	0.000	0.000	0.000
22	1	78	ASN	0	-0.047	-0.020	5.603	0.189	0.189	0.000	0.000	0.000
23	1	79	ALA	0	0.053	0.018	9.120	-0.063	-0.063	0.000	0.000	0.000
24	1	80	TYR	0	-0.062	-0.036	11.599	0.070	0.070	0.000	0.000	0.000
25	1	81	ILE	0	0.022	0.001	15.148	-0.009	-0.009	0.000	0.000	0.000
26	1	82	ASP	-1	-0.693	-0.805	18.328	-0.091	-0.091	0.000	0.000	0.000
27	1	83	LEU	0	-0.002	-0.025	21.802	0.003	0.003	0.000	0.000	0.000
28	1	84	TYR	0	0.023	0.030	24.611	0.006	0.006	0.000	0.000	0.000
29	1	85	ASP	-1	-0.837	-0.941	22.087	-0.115	-0.115	0.000	0.000	0.000
30	1	86	VAL	0	-0.063	-0.024	22.032	0.002	0.002	0.000	0.000	0.000
31	1	87	LYS	1	0.862	0.934	24.494	0.070	0.070	0.000	0.000	0.000
32	1	88	LEU	0	-0.070	-0.032	27.421	0.005	0.005	0.000	0.000	0.000
33	1	89	GLY	0	0.005	-0.004	25.968	0.001	0.001	0.000	0.000	0.000
34	1	90	LYS	1	0.868	0.944	23.157	0.101	0.101	0.000	0.000	0.000
35	1	91	ILE	0	-0.037	-0.017	18.304	-0.015	-0.015	0.000	0.000	0.000
36	1	92	ASP	-1	-0.758	-0.870	19.141	-0.092	-0.092	0.000	0.000	0.000
37	1	93	PRO	0	0.003	-0.015	15.983	-0.021	-0.021	0.000	0.000	0.000
38	1	94	LEU	0	-0.025	0.001	14.736	-0.043	-0.043	0.000	0.000	0.000
39	1	95	GLN	0	-0.042	-0.017	15.736	-0.001	-0.001	0.000	0.000	0.000
40	1	96	LEU	0	-0.056	-0.026	11.501	-0.017	-0.017	0.000	0.000	0.000
41	1	97	ILE	0	-0.029	0.000	9.321	-0.183	-0.183	0.000	0.000	0.000
42	1	98	VAL	0	-0.011	-0.003	9.983	0.077	0.077	0.000	0.000	0.000
43	1	99	LEU	0	-0.019	-0.007	11.181	0.010	0.010	0.000	0.000	0.000
44	1	100	GLU	-1	-0.943	-0.960	13.167	0.292	0.292	0.000	0.000	0.000
45	1	101	GLN	0	-0.019	-0.048	14.830	-0.015	-0.015	0.000	0.000	0.000
46	1	102	GLY	0	0.021	0.017	18.619	0.014	0.014	0.000	0.000	0.000
47	1	103	PHE	0	-0.022	0.010	16.877	0.000	0.000	0.000	0.000	0.000
48	1	104	THR	0	-0.032	-0.007	18.581	-0.016	-0.016	0.000	0.000	0.000
49	1	105	ALA	0	0.043	0.014	15.527	0.006	0.006	0.000	0.000	0.000
50	1	106	LYS	1	0.827	0.927	17.523	0.035	0.035	0.000	0.000	0.000
51	1	107	TYR	0	0.049	0.031	16.275	0.003	0.003	0.000	0.000	0.000
52	1	108	VAL	0	-0.050	-0.034	16.919	0.017	0.017	0.000	0.000	0.000
53	1	109	PHE	0	0.043	0.037	16.661	-0.006	-0.006	0.000	0.000	0.000
54	1	110	ARG	1	0.883	0.956	18.763	0.021	0.021	0.000	0.000	0.000
55	1	111	GLN	0	0.039	0.005	19.841	-0.004	-0.004	0.000	0.000	0.000
56	1	112	GLY	0	0.017	0.022	22.393	0.004	0.004	0.000	0.000	0.000
57	1	113	THR	0	-0.037	-0.039	24.882	0.004	0.004	0.000	0.000	0.000
58	1	114	LYS	1	0.933	0.960	25.712	0.020	0.020	0.000	0.000	0.000
59	1	115	TYR	0	0.054	0.017	20.839	-0.003	-0.003	0.000	0.000	0.000
60	1	116	TYR	0	0.012	0.010	22.287	0.004	0.004	0.000	0.000	0.000
61	1	117	GLY	0	-0.009	0.002	21.676	-0.006	-0.006	0.000	0.000	0.000
62	1	118	ASP	-1	-0.812	-0.896	22.637	-0.061	-0.061	0.000	0.000	0.000
63	1	119	VAL	0	0.046	0.017	20.345	0.002	0.002	0.000	0.000	0.000
64	1	120	SER	0	-0.024	-0.030	22.366	0.001	0.001	0.000	0.000	0.000
65	1	121	GLN	0	-0.006	-0.024	25.669	0.004	0.004	0.000	0.000	0.000
66	1	122	LEU	0	-0.062	-0.023	20.293	0.005	0.005	0.000	0.000	0.000
67	1	123	GLN	0	0.000	-0.002	24.905	0.000	0.000	0.000	0.000	0.000
68	1	124	SER	0	-0.027	-0.008	26.294	0.002	0.002	0.000	0.000	0.000
69	1	125	THR	0	0.036	0.046	23.701	-0.004	-0.004	0.000	0.000	0.000
70	1	126	GLY	0	-0.017	-0.023	22.202	0.010	0.010	0.000	0.000	0.000
71	1	127	ARG	1	0.947	0.983	14.960	0.037	0.037	0.000	0.000	0.000
72	1	128	ALA	0	-0.021	-0.011	17.643	0.015	0.015	0.000	0.000	0.000
73	1	129	SER	0	-0.027	-0.013	14.558	-0.001	-0.001	0.000	0.000	0.000
74	1	130	LEU	0	-0.003	0.011	12.684	0.023	0.023	0.000	0.000	0.000
75	1	131	THR	0	0.025	0.014	12.471	-0.019	-0.019	0.000	0.000	0.000
76	1	132	TYR	0	-0.006	-0.029	11.050	-0.012	-0.012	0.000	0.000	0.000
77	1	133	ASN	0	-0.009	0.002	13.697	0.025	0.025	0.000	0.000	0.000
78	1	134	ILE	0	0.055	0.022	12.661	-0.024	-0.024	0.000	0.000	0.000
79	1	135	PHE	0	-0.056	-0.036	16.435	0.013	0.013	0.000	0.000	0.000
80	1	136	GLY	0	0.100	0.054	19.866	0.002	0.002	0.000	0.000	0.000
81	1	137	GLU	-1	-0.938	-0.981	21.719	0.048	0.048	0.000	0.000	0.000
82	1	138	ASP	-1	-0.910	-0.953	24.702	0.055	0.055	0.000	0.000	0.000
83	1	139	GLY	0	-0.056	-0.029	24.998	-0.004	-0.004	0.000	0.000	0.000
84	1	140	LEU	0	-0.056	-0.022	24.530	-0.005	-0.005	0.000	0.000	0.000
85	1	141	PRO	0	-0.040	-0.030	19.869	0.003	0.003	0.000	0.000	0.000
86	1	142	HIS	0	-0.007	0.000	15.014	-0.001	-0.001	0.000	0.000	0.000
87	1	143	VAL	0	-0.037	-0.016	17.924	0.007	0.007	0.000	0.000	0.000
88	1	144	LYS	1	0.846	0.932	11.780	-0.341	-0.341	0.000	0.000	0.000
89	1	145	THR	0	0.033	0.004	15.088	-0.007	-0.007	0.000	0.000	0.000
90	1	146	ASP	-1	-0.875	-0.929	12.977	0.309	0.309	0.000	0.000	0.000
91	1	147	GLY	0	-0.021	-0.008	16.090	-0.016	-0.016	0.000	0.000	0.000
92	1	148	GLN	0	-0.040	-0.015	14.109	0.010	0.010	0.000	0.000	0.000
93	1	149	ILE	0	-0.004	-0.013	16.576	0.007	0.007	0.000	0.000	0.000
94	1	150	ASP	-1	-0.747	-0.840	12.510	0.219	0.219	0.000	0.000	0.000
95	1	151	ILE	0	-0.025	-0.008	13.349	-0.044	-0.044	0.000	0.000	0.000
96	1	152	VAL	0	0.021	0.010	7.534	0.045	0.045	0.000	0.000	0.000
97	1	153	SER	0	-0.039	-0.026	9.865	-0.040	-0.040	0.000	0.000	0.000
98	1	154	VAL	0	-0.001	-0.002	7.731	0.028	0.028	0.000	0.000	0.000
99	1	155	ALA	0	-0.031	-0.013	9.722	0.053	0.053	0.000	0.000	0.000
100	1	156	LEU	0	0.006	0.002	11.763	-0.062	-0.062	0.000	0.000	0.000
101	1	157	THR	0	-0.057	-0.022	14.322	0.047	0.047	0.000	0.000	0.000
102	1	158	ILE	0	-0.032	-0.014	16.954	-0.016	-0.016	0.000	0.000	0.000
103	1	159	TYR	0	0.032	0.004	18.693	0.007	0.007	0.000	0.000	0.000
104	1	160	ASP	-1	-0.773	-0.879	22.532	-0.074	-0.074	0.000	0.000	0.000
105	1	161	SER	0	-0.023	-0.037	25.257	0.007	0.007	0.000	0.000	0.000
106	1	162	THR	0	-0.052	-0.056	27.126	0.004	0.004	0.000	0.000	0.000
107	1	163	THR	0	0.041	0.015	30.095	0.002	0.002	0.000	0.000	0.000
108	1	164	LEU	0	-0.002	0.017	27.817	0.002	0.002	0.000	0.000	0.000
109	1	165	ARG	1	0.806	0.869	25.087	0.091	0.091	0.000	0.000	0.000
110	1	166	ASP	-1	-0.881	-0.929	31.712	-0.047	-0.047	0.000	0.000	0.000
111	1	167	LYS	1	0.810	0.907	34.738	0.042	0.042	0.000	0.000	0.000
112	1	168	ILE	0	-0.029	-0.027	31.023	0.001	0.001	0.000	0.000	0.000
113	1	169	GLU	-1	-0.803	-0.907	35.039	-0.048	-0.048	0.000	0.000	0.000
114	1	170	GLU	-1	-0.921	-0.931	37.501	-0.035	-0.035	0.000	0.000	0.000
115	1	171	VAL	0	-0.002	0.003	38.465	0.002	0.002	0.000	0.000	0.000
116	1	172	ARG	1	0.784	0.876	34.476	0.053	0.053	0.000	0.000	0.000
117	1	173	THR	0	-0.056	-0.043	40.095	0.002	0.002	0.000	0.000	0.000
118	1	174	ASN	0	-0.073	-0.047	43.080	0.003	0.003	0.000	0.000	0.000
119	1	175	ALA	0	0.041	0.006	42.170	0.002	0.002	0.000	0.000	0.000
120	1	176	ASN	0	-0.074	-0.037	41.828	0.001	0.001	0.000	0.000	0.000
121	1	177	ASP	-1	-0.803	-0.870	45.660	-0.023	-0.023	0.000	0.000	0.000
122	1	178	PRO	0	0.000	-0.010	48.980	0.000	0.000	0.000	0.000	0.000
123	1	179	LYS	1	0.825	0.923	49.552	0.027	0.027	0.000	0.000	0.000
124	1	180	TRP	0	-0.008	-0.013	47.408	0.001	0.001	0.000	0.000	0.000
125	1	181	THR	0	-0.049	-0.031	48.902	0.000	0.000	0.000	0.000	0.000
126	1	182	GLU	-1	-0.888	-0.943	46.115	-0.032	-0.032	0.000	0.000	0.000
127	1	183	GLU	-1	-0.887	-0.933	46.236	-0.029	-0.029	0.000	0.000	0.000
128	1	184	SER	0	0.054	0.033	44.552	-0.002	-0.002	0.000	0.000	0.000
129	1	185	ALA	0	-0.016	-0.007	43.547	-0.002	-0.002	0.000	0.000	0.000
130	1	186	THR	0	-0.004	-0.033	41.473	-0.002	-0.002	0.000	0.000	0.000
131	1	187	GLU	-1	-0.963	-0.964	40.185	-0.040	-0.040	0.000	0.000	0.000
132	1	188	VAL	0	0.012	-0.004	38.865	-0.003	-0.003	0.000	0.000	0.000
133	1	189	LEU	0	-0.016	-0.004	37.882	-0.003	-0.003	0.000	0.000	0.000
134	1	190	THR	0	-0.011	0.000	35.211	-0.003	-0.003	0.000	0.000	0.000
135	1	191	GLY	0	0.018	0.019	34.317	-0.004	-0.004	0.000	0.000	0.000
136	1	192	LEU	0	-0.013	-0.010	33.090	-0.005	-0.005	0.000	0.000	0.000
137	1	193	ASP	-1	-0.813	-0.897	32.249	-0.059	-0.059	0.000	0.000	0.000
138	1	194	THR	0	-0.065	-0.030	29.149	-0.006	-0.006	0.000	0.000	0.000
139	1	195	ILE	0	0.012	0.009	28.284	-0.008	-0.008	0.000	0.000	0.000
140	1	196	LYS	1	0.860	0.916	27.411	0.066	0.066	0.000	0.000	0.000
141	1	197	THR	0	-0.018	-0.025	25.818	-0.006	-0.006	0.000	0.000	0.000
142	1	198	ASP	-1	-0.799	-0.874	22.841	-0.134	-0.134	0.000	0.000	0.000
143	1	199	ILE	0	-0.022	-0.016	22.757	-0.013	-0.013	0.000	0.000	0.000
144	1	200	ASP	-1	-0.819	-0.865	23.027	-0.096	-0.096	0.000	0.000	0.000
145	1	201	ASN	0	-0.023	-0.021	20.994	-0.010	-0.010	0.000	0.000	0.000
146	1	202	ASN	0	-0.065	-0.038	18.286	-0.037	-0.037	0.000	0.000	0.000
147	1	203	PRO	0	-0.015	0.018	14.621	0.021	0.021	0.000	0.000	0.000
148	1	204	LYS	1	0.812	0.897	17.822	0.138	0.138	0.000	0.000	0.000
149	1	205	THR	0	-0.006	-0.011	18.516	-0.001	-0.001	0.000	0.000	0.000
150	1	206	GLN	0	0.089	0.023	20.731	-0.002	-0.002	0.000	0.000	0.000
151	1	207	THR	0	-0.034	-0.026	23.788	0.003	0.003	0.000	0.000	0.000
152	1	208	ASP	-1	-0.865	-0.926	22.902	-0.098	-0.098	0.000	0.000	0.000
153	1	209	ILE	0	-0.008	0.009	23.823	0.003	0.003	0.000	0.000	0.000
154	1	210	ASP	-1	-0.826	-0.924	26.403	-0.055	-0.055	0.000	0.000	0.000
155	1	211	SER	0	-0.087	-0.047	27.444	0.004	0.004	0.000	0.000	0.000
156	1	212	LYS	1	0.923	0.946	25.156	0.087	0.087	0.000	0.000	0.000
157	1	213	ILE	0	-0.033	-0.012	30.080	0.003	0.003	0.000	0.000	0.000
158	1	214	VAL	0	-0.053	-0.024	32.699	0.004	0.004	0.000	0.000	0.000
159	1	215	GLU	-1	-0.873	-0.935	29.587	-0.068	-0.068	0.000	0.000	0.000
160	1	216	VAL	0	0.020	0.014	33.143	0.002	0.002	0.000	0.000	0.000
161	1	217	ASN	0	-0.007	-0.010	35.686	0.003	0.003	0.000	0.000	0.000
162	1	218	GLU	-1	-0.847	-0.906	37.596	-0.033	-0.033	0.000	0.000	0.000
163	1	219	LEU	0	0.022	0.014	34.875	0.002	0.002	0.000	0.000	0.000
164	1	220	GLU	-1	-0.808	-0.899	39.168	-0.034	-0.034	0.000	0.000	0.000
165	1	221	LYS	1	0.729	0.837	41.630	0.036	0.036	0.000	0.000	0.000
166	1	222	LEU	0	-0.017	0.004	39.924	0.001	0.001	0.000	0.000	0.000
167	1	223	LEU	0	-0.051	-0.011	43.765	0.001	0.001	0.000	0.000	0.000
168	1	224	VAL	0	0.046	0.024	46.112	0.001	0.001	0.000	0.000	0.000
169	1	225	LEU	0	-0.039	-0.015	49.689	0.000	0.000	0.000	0.000	0.000
170	1	226	LYS	1	0.869	0.908	52.327	0.024	0.024	0.000	0.000	0.000
171	1	227	LEU	0	-0.055	-0.017	54.886	0.001	0.001	0.000	0.000	0.000
172	1	228	ALA	0	0.043	0.011	54.574	0.001	0.001	0.000	0.000	0.000
173	1	229	ALA	0	0.088	0.049	53.899	0.000	0.000	0.000	0.000	0.000
174	1	230	ALA	0	-0.043	-0.028	55.866	0.000	0.000	0.000	0.000	0.000
175	1	231	LEU	0	-0.075	-0.041	59.273	0.001	0.001	0.000	0.000	0.000
176	1	232	GLU	-1	-0.921	-0.945	55.101	-0.021	-0.021	0.000	0.000	0.000
177	1	233	HIS	0	-0.082	-0.026	58.576	0.000	0.000	0.000	0.000	0.000
178	1	234	HIS	0	-0.071	-0.031	60.196	0.001	0.001	0.000	0.000	0.000
179	1	235	HIS	0	0.011	0.007	63.715	0.000	0.000	0.000	0.000	0.000
180	1	236	HIS	0	-0.011	-0.007	65.816	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:57:SER)