FMO DATABASE

FMODB ID: MNVMZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1658760.669158
FMO2-HF: Nuclear repulsion	1590238.612876
FMO2-HF: Total energy	-68522.056281
FMO2-MP2: Total energy	-68727.117264

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.
0.059	2.147	-0.016	-1.089	-0.983	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 : -0.024 / q_NPA : -0.023

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	0.042	0.032	3.895	0.372	2.192	-0.014	-1.011	-0.795
4	1	60	PRO	0	-0.007	-0.020	6.244	-0.208	-0.208	0.000	0.000	0.000
5	1	61	GLY	0	0.035	0.010	8.663	-0.222	-0.222	0.000	0.000	0.000
6	1	62	SER	0	-0.064	-0.054	8.947	-0.216	-0.216	0.000	0.000	0.000
7	1	63	ALA	0	0.030	0.031	10.367	0.080	0.080	0.000	0.000	0.000
8	1	64	ALA	0	-0.020	-0.022	10.206	-0.118	-0.118	0.000	0.000	0.000
9	1	65	THR	0	-0.049	-0.022	4.276	-0.054	0.082	-0.001	-0.068	-0.067
10	1	66	LEU	0	0.021	0.006	4.676	0.213	0.345	-0.001	-0.010	-0.121
11	1	67	ASN	0	0.026	0.023	6.082	-0.496	-0.496	0.000	0.000	0.000
12	1	68	THR	0	-0.037	-0.041	5.307	0.291	0.291	0.000	0.000	0.000
13	1	69	SER	0	-0.043	-0.022	8.188	0.188	0.188	0.000	0.000	0.000
14	1	70	ILE	0	0.003	0.012	11.383	0.130	0.130	0.000	0.000	0.000
15	1	71	THR	0	0.042	0.006	12.516	0.014	0.014	0.000	0.000	0.000
16	1	72	LYS	1	0.817	0.928	13.668	0.319	0.319	0.000	0.000	0.000
17	1	73	ASN	0	0.015	-0.004	13.955	0.071	0.071	0.000	0.000	0.000
18	1	74	ILE	0	-0.042	-0.013	7.666	-0.009	-0.009	0.000	0.000	0.000
19	1	75	GLN	0	0.066	0.030	10.003	-0.020	-0.020	0.000	0.000	0.000
20	1	76	ASN	0	-0.030	-0.030	7.751	-0.026	-0.026	0.000	0.000	0.000
21	1	77	GLY	0	0.012	0.011	5.181	0.141	0.141	0.000	0.000	0.000
22	1	78	ASN	0	-0.081	-0.029	5.952	0.330	0.330	0.000	0.000	0.000
23	1	79	ALA	0	0.050	0.017	9.420	-0.142	-0.142	0.000	0.000	0.000
24	1	80	TYR	0	-0.053	-0.032	11.683	0.093	0.093	0.000	0.000	0.000
25	1	81	ILE	0	0.021	0.001	15.180	-0.020	-0.020	0.000	0.000	0.000
26	1	82	ASP	-1	-0.696	-0.797	18.328	-0.182	-0.182	0.000	0.000	0.000
27	1	83	LEU	0	-0.010	-0.036	21.729	0.001	0.001	0.000	0.000	0.000
28	1	84	TYR	0	0.019	0.026	24.506	0.012	0.012	0.000	0.000	0.000
29	1	85	ASP	-1	-0.815	-0.924	22.126	-0.252	-0.252	0.000	0.000	0.000
30	1	86	VAL	0	-0.058	-0.033	21.961	0.002	0.002	0.000	0.000	0.000
31	1	87	LYS	1	0.809	0.896	24.392	0.142	0.142	0.000	0.000	0.000
32	1	88	LEU	0	-0.031	-0.004	27.141	0.010	0.010	0.000	0.000	0.000
33	1	89	GLY	0	-0.006	0.001	25.769	-0.001	-0.001	0.000	0.000	0.000
34	1	90	LYS	1	0.860	0.939	23.151	0.230	0.230	0.000	0.000	0.000
35	1	91	ILE	0	-0.019	-0.010	18.113	-0.031	-0.031	0.000	0.000	0.000
36	1	92	ASP	-1	-0.767	-0.876	18.852	-0.224	-0.224	0.000	0.000	0.000
37	1	93	PRO	0	0.000	-0.019	15.530	-0.045	-0.045	0.000	0.000	0.000
38	1	94	LEU	0	-0.005	0.009	14.382	-0.061	-0.061	0.000	0.000	0.000
39	1	95	GLN	0	-0.026	-0.013	14.962	-0.038	-0.038	0.000	0.000	0.000
40	1	96	LEU	0	-0.038	-0.009	11.634	-0.063	-0.063	0.000	0.000	0.000
41	1	97	ILE	0	-0.053	-0.014	9.093	-0.233	-0.233	0.000	0.000	0.000
42	1	98	VAL	0	-0.011	-0.004	9.631	0.079	0.079	0.000	0.000	0.000
43	1	99	LEU	0	-0.004	0.000	10.700	-0.001	-0.001	0.000	0.000	0.000
44	1	100	GLU	-1	-0.926	-0.954	13.028	0.272	0.272	0.000	0.000	0.000
45	1	101	GLN	0	-0.028	-0.035	14.729	-0.015	-0.015	0.000	0.000	0.000
46	1	102	GLY	0	0.019	0.020	18.397	0.030	0.030	0.000	0.000	0.000
47	1	103	PHE	0	-0.035	-0.014	16.592	0.021	0.021	0.000	0.000	0.000
48	1	104	THR	0	-0.033	-0.010	18.692	-0.037	-0.037	0.000	0.000	0.000
49	1	105	ALA	0	0.036	0.010	15.376	0.018	0.018	0.000	0.000	0.000
50	1	106	LYS	1	0.799	0.897	17.320	0.074	0.074	0.000	0.000	0.000
51	1	107	TYR	0	0.040	0.029	16.144	0.018	0.018	0.000	0.000	0.000
52	1	108	VAL	0	-0.039	-0.017	16.856	0.019	0.019	0.000	0.000	0.000
53	1	109	PHE	0	0.048	0.034	16.608	-0.006	-0.006	0.000	0.000	0.000
54	1	110	ARG	1	0.839	0.928	18.510	0.023	0.023	0.000	0.000	0.000
55	1	111	GLN	0	0.039	0.006	19.584	-0.008	-0.008	0.000	0.000	0.000
56	1	112	GLY	0	0.031	0.025	22.332	0.006	0.006	0.000	0.000	0.000
57	1	113	THR	0	-0.014	-0.027	24.693	0.008	0.008	0.000	0.000	0.000
58	1	114	LYS	1	0.937	0.974	25.765	0.038	0.038	0.000	0.000	0.000
59	1	115	TYR	0	0.049	0.018	20.418	-0.002	-0.002	0.000	0.000	0.000
60	1	116	TYR	0	0.004	0.003	22.219	0.006	0.006	0.000	0.000	0.000
61	1	117	GLY	0	0.016	0.008	21.629	-0.005	-0.005	0.000	0.000	0.000
62	1	118	ASP	-1	-0.831	-0.901	22.820	-0.129	-0.129	0.000	0.000	0.000
63	1	119	VAL	0	0.032	0.017	20.265	0.006	0.006	0.000	0.000	0.000
64	1	120	SER	0	-0.023	-0.024	22.291	0.004	0.004	0.000	0.000	0.000
65	1	121	GLN	0	0.022	-0.004	25.222	0.011	0.011	0.000	0.000	0.000
66	1	122	LEU	0	-0.037	-0.007	20.056	0.011	0.011	0.000	0.000	0.000
67	1	123	GLN	0	-0.002	-0.002	24.627	-0.005	-0.005	0.000	0.000	0.000
68	1	124	SER	0	-0.046	-0.032	25.721	0.012	0.012	0.000	0.000	0.000
69	1	125	THR	0	0.023	0.039	23.894	-0.007	-0.007	0.000	0.000	0.000
70	1	126	GLY	0	-0.012	-0.016	22.383	0.017	0.017	0.000	0.000	0.000
71	1	127	ARG	1	0.934	0.976	14.158	0.080	0.080	0.000	0.000	0.000
72	1	128	ALA	0	-0.012	-0.007	17.600	0.020	0.020	0.000	0.000	0.000
73	1	129	SER	0	-0.020	-0.008	14.354	0.009	0.009	0.000	0.000	0.000
74	1	130	LEU	0	-0.024	-0.007	12.718	0.022	0.022	0.000	0.000	0.000
75	1	131	THR	0	0.028	0.016	12.383	-0.021	-0.021	0.000	0.000	0.000
76	1	132	TYR	0	-0.004	-0.024	10.843	-0.011	-0.011	0.000	0.000	0.000
77	1	133	ASN	0	0.006	0.005	13.510	0.061	0.061	0.000	0.000	0.000
78	1	134	ILE	0	0.039	0.015	12.403	-0.056	-0.056	0.000	0.000	0.000
79	1	135	PHE	0	-0.044	-0.022	16.219	0.034	0.034	0.000	0.000	0.000
80	1	136	GLY	0	0.086	0.048	19.422	-0.006	-0.006	0.000	0.000	0.000
81	1	137	GLU	-1	-0.940	-0.980	21.516	0.023	0.023	0.000	0.000	0.000
82	1	138	ASP	-1	-0.908	-0.954	24.404	0.086	0.086	0.000	0.000	0.000
83	1	139	GLY	0	-0.028	-0.009	24.457	-0.005	-0.005	0.000	0.000	0.000
84	1	140	LEU	0	-0.063	-0.026	24.250	-0.004	-0.004	0.000	0.000	0.000
85	1	141	PRO	0	-0.051	-0.035	20.006	0.001	0.001	0.000	0.000	0.000
86	1	142	HIS	0	-0.001	-0.006	15.114	0.007	0.007	0.000	0.000	0.000
87	1	143	VAL	0	-0.049	-0.030	17.981	0.008	0.008	0.000	0.000	0.000
88	1	144	LYS	1	0.815	0.928	11.373	-0.755	-0.755	0.000	0.000	0.000
89	1	145	THR	0	0.015	-0.012	14.572	0.001	0.001	0.000	0.000	0.000
90	1	146	ASP	-1	-0.868	-0.925	13.043	0.702	0.702	0.000	0.000	0.000
91	1	147	GLY	0	-0.021	-0.007	16.065	-0.031	-0.031	0.000	0.000	0.000
92	1	148	GLN	0	-0.044	-0.009	13.588	0.001	0.001	0.000	0.000	0.000
93	1	149	ILE	0	0.018	0.000	16.703	0.002	0.002	0.000	0.000	0.000
94	1	150	ASP	-1	-0.759	-0.841	12.530	0.380	0.380	0.000	0.000	0.000
95	1	151	ILE	0	-0.022	-0.011	12.935	-0.086	-0.086	0.000	0.000	0.000
96	1	152	VAL	0	0.038	0.020	7.227	0.099	0.099	0.000	0.000	0.000
97	1	153	SER	0	-0.048	-0.035	9.962	-0.092	-0.092	0.000	0.000	0.000
98	1	154	VAL	0	-0.004	0.003	7.765	0.049	0.049	0.000	0.000	0.000
99	1	155	ALA	0	-0.025	-0.008	9.812	0.048	0.048	0.000	0.000	0.000
100	1	156	LEU	0	-0.002	-0.001	11.720	-0.093	-0.093	0.000	0.000	0.000
101	1	157	THR	0	-0.052	-0.024	14.433	0.069	0.069	0.000	0.000	0.000
102	1	158	ILE	0	-0.006	0.000	17.081	-0.031	-0.031	0.000	0.000	0.000
103	1	159	TYR	0	0.026	0.000	18.659	0.012	0.012	0.000	0.000	0.000
104	1	160	ASP	-1	-0.755	-0.854	22.664	-0.147	-0.147	0.000	0.000	0.000
105	1	161	SER	0	-0.015	-0.035	25.131	0.012	0.012	0.000	0.000	0.000
106	1	162	THR	0	-0.052	-0.056	27.049	0.003	0.003	0.000	0.000	0.000
107	1	163	THR	0	0.037	0.013	30.115	0.001	0.001	0.000	0.000	0.000
108	1	164	LEU	0	-0.018	0.007	27.850	0.004	0.004	0.000	0.000	0.000
109	1	165	ARG	1	0.795	0.877	25.275	0.195	0.195	0.000	0.000	0.000
110	1	166	ASP	-1	-0.867	-0.935	31.916	-0.106	-0.106	0.000	0.000	0.000
111	1	167	LYS	1	0.803	0.899	34.948	0.090	0.090	0.000	0.000	0.000
112	1	168	ILE	0	0.004	-0.010	30.927	0.003	0.003	0.000	0.000	0.000
113	1	169	GLU	-1	-0.789	-0.875	34.699	-0.121	-0.121	0.000	0.000	0.000
114	1	170	GLU	-1	-0.899	-0.923	37.338	-0.077	-0.077	0.000	0.000	0.000
115	1	171	VAL	0	-0.028	-0.003	38.481	0.004	0.004	0.000	0.000	0.000
116	1	172	ARG	1	0.743	0.821	34.394	0.128	0.128	0.000	0.000	0.000
117	1	173	THR	0	-0.047	-0.031	40.040	0.004	0.004	0.000	0.000	0.000
118	1	174	ASN	0	-0.035	-0.044	43.020	0.007	0.007	0.000	0.000	0.000
119	1	175	ALA	0	0.030	0.015	42.250	0.004	0.004	0.000	0.000	0.000
120	1	176	ASN	0	-0.062	-0.042	42.008	0.002	0.002	0.000	0.000	0.000
121	1	177	ASP	-1	-0.822	-0.879	45.693	-0.058	-0.058	0.000	0.000	0.000
122	1	178	PRO	0	0.001	-0.010	49.032	0.000	0.000	0.000	0.000	0.000
123	1	179	LYS	1	0.759	0.885	48.929	0.064	0.064	0.000	0.000	0.000
124	1	180	TRP	0	0.004	-0.008	47.154	0.004	0.004	0.000	0.000	0.000
125	1	181	THR	0	-0.049	-0.040	49.028	0.001	0.001	0.000	0.000	0.000
126	1	182	GLU	-1	-0.897	-0.930	46.194	-0.080	-0.080	0.000	0.000	0.000
127	1	183	GLU	-1	-0.882	-0.932	46.232	-0.070	-0.070	0.000	0.000	0.000
128	1	184	SER	0	0.067	0.033	44.526	-0.004	-0.004	0.000	0.000	0.000
129	1	185	ALA	0	-0.004	0.004	43.556	-0.003	-0.003	0.000	0.000	0.000
130	1	186	THR	0	-0.006	-0.041	41.730	-0.006	-0.006	0.000	0.000	0.000
131	1	187	GLU	-1	-0.957	-0.961	40.214	-0.094	-0.094	0.000	0.000	0.000
132	1	188	VAL	0	0.008	-0.002	38.760	-0.007	-0.007	0.000	0.000	0.000
133	1	189	LEU	0	-0.018	-0.009	37.868	-0.007	-0.007	0.000	0.000	0.000
134	1	190	THR	0	-0.003	-0.006	35.406	-0.009	-0.009	0.000	0.000	0.000
135	1	191	GLY	0	0.000	0.013	34.292	-0.010	-0.010	0.000	0.000	0.000
136	1	192	LEU	0	-0.010	-0.010	33.093	-0.009	-0.009	0.000	0.000	0.000
137	1	193	ASP	-1	-0.798	-0.887	32.329	-0.145	-0.145	0.000	0.000	0.000
138	1	194	THR	0	-0.065	-0.023	29.213	-0.016	-0.016	0.000	0.000	0.000
139	1	195	ILE	0	0.015	0.005	28.407	-0.017	-0.017	0.000	0.000	0.000
140	1	196	LYS	1	0.845	0.915	27.604	0.158	0.158	0.000	0.000	0.000
141	1	197	THR	0	0.001	-0.014	25.795	-0.014	-0.014	0.000	0.000	0.000
142	1	198	ASP	-1	-0.797	-0.874	23.092	-0.281	-0.281	0.000	0.000	0.000
143	1	199	ILE	0	0.001	-0.009	22.789	-0.025	-0.025	0.000	0.000	0.000
144	1	200	ASP	-1	-0.819	-0.873	23.500	-0.210	-0.210	0.000	0.000	0.000
145	1	201	ASN	0	-0.081	-0.040	21.133	-0.029	-0.029	0.000	0.000	0.000
146	1	202	ASN	0	-0.047	-0.029	18.389	-0.078	-0.078	0.000	0.000	0.000
147	1	203	PRO	0	-0.018	0.010	14.548	0.039	0.039	0.000	0.000	0.000
148	1	204	LYS	1	0.802	0.897	17.597	0.286	0.286	0.000	0.000	0.000
149	1	205	THR	0	-0.007	-0.014	18.818	-0.004	-0.004	0.000	0.000	0.000
150	1	206	GLN	0	0.046	0.001	20.924	-0.008	-0.008	0.000	0.000	0.000
151	1	207	THR	0	0.011	0.003	24.339	0.003	0.003	0.000	0.000	0.000
152	1	208	ASP	-1	-0.866	-0.920	23.112	-0.195	-0.195	0.000	0.000	0.000
153	1	209	ILE	0	0.012	0.022	24.010	0.004	0.004	0.000	0.000	0.000
154	1	210	ASP	-1	-0.820	-0.920	26.546	-0.108	-0.108	0.000	0.000	0.000
155	1	211	SER	0	-0.097	-0.061	27.546	0.006	0.006	0.000	0.000	0.000
156	1	212	LYS	1	0.914	0.930	25.548	0.172	0.172	0.000	0.000	0.000
157	1	213	ILE	0	-0.015	-0.003	30.110	0.005	0.005	0.000	0.000	0.000
158	1	214	VAL	0	-0.054	-0.018	32.830	0.007	0.007	0.000	0.000	0.000
159	1	215	GLU	-1	-0.858	-0.922	29.827	-0.139	-0.139	0.000	0.000	0.000
160	1	216	VAL	0	0.017	0.008	33.017	0.003	0.003	0.000	0.000	0.000
161	1	217	ASN	0	-0.005	-0.012	35.575	0.004	0.004	0.000	0.000	0.000
162	1	218	GLU	-1	-0.858	-0.912	37.604	-0.070	-0.070	0.000	0.000	0.000
163	1	219	LEU	0	0.005	0.006	34.925	0.003	0.003	0.000	0.000	0.000
164	1	220	GLU	-1	-0.804	-0.890	39.123	-0.076	-0.076	0.000	0.000	0.000
165	1	221	LYS	1	0.725	0.838	41.536	0.075	0.075	0.000	0.000	0.000
166	1	222	LEU	0	-0.008	0.006	40.023	0.003	0.003	0.000	0.000	0.000
167	1	223	LEU	0	-0.044	-0.001	43.620	0.001	0.001	0.000	0.000	0.000
168	1	224	VAL	0	0.048	0.030	46.343	0.004	0.004	0.000	0.000	0.000
169	1	225	LEU	0	-0.033	-0.017	49.921	0.000	0.000	0.000	0.000	0.000
170	1	226	LYS	1	0.891	0.931	52.391	0.062	0.062	0.000	0.000	0.000
171	1	227	LEU	0	-0.038	-0.013	55.237	0.001	0.001	0.000	0.000	0.000
172	1	228	ALA	0	0.019	0.015	54.712	0.002	0.002	0.000	0.000	0.000
173	1	229	ALA	0	0.110	0.055	54.080	0.001	0.001	0.000	0.000	0.000
174	1	230	ALA	0	-0.045	-0.027	56.123	0.001	0.001	0.000	0.000	0.000
175	1	231	LEU	0	-0.070	-0.036	59.648	0.002	0.002	0.000	0.000	0.000
176	1	232	GLU	-1	-0.944	-0.977	54.977	-0.049	-0.049	0.000	0.000	0.000
177	1	233	HIS	0	-0.041	-0.007	58.934	0.000	0.000	0.000	0.000	0.000
178	1	234	HIS	0	-0.077	-0.028	60.468	0.002	0.002	0.000	0.000	0.000
179	1	235	HIS	0	0.030	0.016	63.969	0.000	0.000	0.000	0.000	0.000
180	1	236	HIS	0	-0.054	-0.026	65.857	0.002	0.002	0.000	0.000	0.000

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