FMO DATABASE

FMODB ID: LNZL9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1654128.475198
FMO2-HF: Nuclear repulsion	1585607.960942
FMO2-HF: Total energy	-68520.514256
FMO2-MP2: Total energy	-68725.654683

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.
-0.842	1.03	-0.017	-0.945	-0.911	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 : -0.031 / q_NPA : -0.032

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	0.030	0.009	3.837	-0.416	1.456	-0.017	-0.945	-0.911
4	1	60	PRO	0	-0.014	-0.026	6.002	-0.087	-0.087	0.000	0.000	0.000
5	1	61	GLY	0	0.019	0.013	8.532	-0.111	-0.111	0.000	0.000	0.000
6	1	62	SER	0	-0.061	-0.029	8.868	-0.123	-0.123	0.000	0.000	0.000
7	1	63	ALA	0	0.073	0.052	10.503	0.073	0.073	0.000	0.000	0.000
8	1	64	ALA	0	-0.031	-0.028	10.469	-0.041	-0.041	0.000	0.000	0.000
9	1	65	THR	0	-0.032	0.001	5.242	-0.542	-0.542	0.000	0.000	0.000
10	1	66	LEU	0	0.004	-0.007	4.925	0.271	0.271	0.000	0.000	0.000
11	1	67	ASN	0	0.042	0.042	6.222	-0.203	-0.203	0.000	0.000	0.000
12	1	68	THR	0	-0.015	-0.023	5.366	0.064	0.064	0.000	0.000	0.000
13	1	69	SER	0	-0.044	-0.051	8.297	0.100	0.100	0.000	0.000	0.000
14	1	70	ILE	0	-0.002	0.014	11.581	0.055	0.055	0.000	0.000	0.000
15	1	71	THR	0	0.025	-0.012	12.717	-0.027	-0.027	0.000	0.000	0.000
16	1	72	LYS	1	0.850	0.952	13.743	0.153	0.153	0.000	0.000	0.000
17	1	73	ASN	0	0.024	0.000	13.958	0.031	0.031	0.000	0.000	0.000
18	1	74	ILE	0	-0.034	-0.005	7.587	-0.047	-0.047	0.000	0.000	0.000
19	1	75	GLN	0	0.067	0.019	9.771	0.027	0.027	0.000	0.000	0.000
20	1	76	ASN	0	-0.056	-0.034	7.267	-0.026	-0.026	0.000	0.000	0.000
21	1	77	GLY	0	0.007	0.016	5.020	0.038	0.038	0.000	0.000	0.000
22	1	78	ASN	0	-0.043	-0.021	5.651	0.104	0.104	0.000	0.000	0.000
23	1	79	ALA	0	0.047	0.015	9.149	-0.055	-0.055	0.000	0.000	0.000
24	1	80	TYR	0	-0.060	-0.036	11.627	0.073	0.073	0.000	0.000	0.000
25	1	81	ILE	0	0.020	0.000	15.188	-0.009	-0.009	0.000	0.000	0.000
26	1	82	ASP	-1	-0.691	-0.814	18.363	-0.095	-0.095	0.000	0.000	0.000
27	1	83	LEU	0	-0.015	-0.029	21.844	0.003	0.003	0.000	0.000	0.000
28	1	84	TYR	0	0.022	0.027	24.643	0.006	0.006	0.000	0.000	0.000
29	1	85	ASP	-1	-0.845	-0.935	21.938	-0.122	-0.122	0.000	0.000	0.000
30	1	86	VAL	0	-0.076	-0.030	22.084	0.001	0.001	0.000	0.000	0.000
31	1	87	LYS	1	0.925	0.967	24.523	0.075	0.075	0.000	0.000	0.000
32	1	88	LEU	0	-0.081	-0.035	27.545	0.005	0.005	0.000	0.000	0.000
33	1	89	GLY	0	0.008	-0.002	25.996	0.001	0.001	0.000	0.000	0.000
34	1	90	LYS	1	0.895	0.950	23.208	0.104	0.104	0.000	0.000	0.000
35	1	91	ILE	0	-0.036	-0.016	18.341	-0.016	-0.016	0.000	0.000	0.000
36	1	92	ASP	-1	-0.794	-0.905	19.185	-0.111	-0.111	0.000	0.000	0.000
37	1	93	PRO	0	0.004	-0.009	15.990	-0.023	-0.023	0.000	0.000	0.000
38	1	94	LEU	0	-0.024	0.016	14.740	-0.051	-0.051	0.000	0.000	0.000
39	1	95	GLN	0	-0.007	0.012	15.758	-0.003	-0.003	0.000	0.000	0.000
40	1	96	LEU	0	-0.049	-0.018	11.455	-0.012	-0.012	0.000	0.000	0.000
41	1	97	ILE	0	-0.016	0.006	9.407	-0.192	-0.192	0.000	0.000	0.000
42	1	98	VAL	0	-0.025	-0.011	9.946	0.089	0.089	0.000	0.000	0.000
43	1	99	LEU	0	-0.030	-0.013	11.182	0.002	0.002	0.000	0.000	0.000
44	1	100	GLU	-1	-0.947	-0.958	12.764	0.273	0.273	0.000	0.000	0.000
45	1	101	GLN	0	0.003	-0.041	14.820	-0.013	-0.013	0.000	0.000	0.000
46	1	102	GLY	0	0.000	0.006	18.500	0.013	0.013	0.000	0.000	0.000
47	1	103	PHE	0	-0.005	0.018	16.888	0.000	0.000	0.000	0.000	0.000
48	1	104	THR	0	-0.026	-0.003	18.581	-0.014	-0.014	0.000	0.000	0.000
49	1	105	ALA	0	0.051	0.019	15.500	0.003	0.003	0.000	0.000	0.000
50	1	106	LYS	1	0.918	0.974	17.476	0.049	0.049	0.000	0.000	0.000
51	1	107	TYR	0	0.035	0.023	16.131	-0.002	-0.002	0.000	0.000	0.000
52	1	108	VAL	0	-0.067	-0.050	16.879	0.023	0.023	0.000	0.000	0.000
53	1	109	PHE	0	0.032	0.030	17.037	-0.012	-0.012	0.000	0.000	0.000
54	1	110	ARG	1	0.888	0.958	18.702	0.043	0.043	0.000	0.000	0.000
55	1	111	GLN	0	0.045	0.002	19.808	-0.008	-0.008	0.000	0.000	0.000
56	1	112	GLY	0	0.010	0.021	22.365	0.005	0.005	0.000	0.000	0.000
57	1	113	THR	0	-0.033	-0.029	24.842	0.003	0.003	0.000	0.000	0.000
58	1	114	LYS	1	0.939	0.958	25.672	0.030	0.030	0.000	0.000	0.000
59	1	115	TYR	0	0.048	0.014	20.917	-0.003	-0.003	0.000	0.000	0.000
60	1	116	TYR	0	0.004	0.007	22.249	0.005	0.005	0.000	0.000	0.000
61	1	117	GLY	0	-0.035	-0.019	21.645	-0.009	-0.009	0.000	0.000	0.000
62	1	118	ASP	-1	-0.843	-0.923	22.611	-0.077	-0.077	0.000	0.000	0.000
63	1	119	VAL	0	0.059	0.026	20.553	0.003	0.003	0.000	0.000	0.000
64	1	120	SER	0	0.000	-0.003	22.364	0.003	0.003	0.000	0.000	0.000
65	1	121	GLN	0	-0.049	-0.032	25.660	0.008	0.008	0.000	0.000	0.000
66	1	122	LEU	0	-0.066	-0.024	20.173	0.005	0.005	0.000	0.000	0.000
67	1	123	GLN	0	0.033	0.013	24.903	-0.002	-0.002	0.000	0.000	0.000
68	1	124	SER	0	-0.037	-0.015	26.282	0.003	0.003	0.000	0.000	0.000
69	1	125	THR	0	0.043	0.040	23.711	-0.005	-0.005	0.000	0.000	0.000
70	1	126	GLY	0	-0.016	-0.017	22.216	0.011	0.011	0.000	0.000	0.000
71	1	127	ARG	1	0.947	0.983	15.470	0.044	0.044	0.000	0.000	0.000
72	1	128	ALA	0	-0.015	-0.011	17.635	0.016	0.016	0.000	0.000	0.000
73	1	129	SER	0	-0.051	-0.018	14.598	-0.005	-0.005	0.000	0.000	0.000
74	1	130	LEU	0	0.026	0.022	12.214	0.028	0.028	0.000	0.000	0.000
75	1	131	THR	0	0.004	-0.001	12.430	-0.027	-0.027	0.000	0.000	0.000
76	1	132	TYR	0	-0.025	-0.057	11.138	0.000	0.000	0.000	0.000	0.000
77	1	133	ASN	0	-0.009	-0.002	13.628	0.012	0.012	0.000	0.000	0.000
78	1	134	ILE	0	0.060	0.030	12.743	-0.021	-0.021	0.000	0.000	0.000
79	1	135	PHE	0	-0.054	-0.037	16.364	0.014	0.014	0.000	0.000	0.000
80	1	136	GLY	0	0.098	0.051	19.802	0.002	0.002	0.000	0.000	0.000
81	1	137	GLU	-1	-0.949	-0.985	21.719	0.033	0.033	0.000	0.000	0.000
82	1	138	ASP	-1	-0.905	-0.945	24.702	0.036	0.036	0.000	0.000	0.000
83	1	139	GLY	0	-0.068	-0.037	24.932	-0.003	-0.003	0.000	0.000	0.000
84	1	140	LEU	0	-0.057	-0.028	24.450	-0.006	-0.006	0.000	0.000	0.000
85	1	141	PRO	0	-0.046	-0.029	19.904	0.002	0.002	0.000	0.000	0.000
86	1	142	HIS	0	0.042	0.031	15.280	0.004	0.004	0.000	0.000	0.000
87	1	143	VAL	0	-0.040	-0.015	17.832	0.002	0.002	0.000	0.000	0.000
88	1	144	LYS	1	0.911	0.977	11.225	-0.280	-0.280	0.000	0.000	0.000
89	1	145	THR	0	0.027	0.001	14.882	-0.015	-0.015	0.000	0.000	0.000
90	1	146	ASP	-1	-0.909	-0.952	13.292	0.242	0.242	0.000	0.000	0.000
91	1	147	GLY	0	-0.030	-0.013	16.011	-0.014	-0.014	0.000	0.000	0.000
92	1	148	GLN	0	-0.048	-0.029	14.304	0.008	0.008	0.000	0.000	0.000
93	1	149	ILE	0	-0.006	-0.012	16.490	0.005	0.005	0.000	0.000	0.000
94	1	150	ASP	-1	-0.804	-0.897	12.432	0.118	0.118	0.000	0.000	0.000
95	1	151	ILE	0	-0.016	-0.001	13.185	-0.038	-0.038	0.000	0.000	0.000
96	1	152	VAL	0	0.015	0.007	7.517	0.028	0.028	0.000	0.000	0.000
97	1	153	SER	0	-0.030	-0.013	9.797	-0.017	-0.017	0.000	0.000	0.000
98	1	154	VAL	0	0.009	0.002	7.554	-0.005	-0.005	0.000	0.000	0.000
99	1	155	ALA	0	-0.030	-0.016	9.690	0.074	0.074	0.000	0.000	0.000
100	1	156	LEU	0	0.008	0.008	11.768	-0.061	-0.061	0.000	0.000	0.000
101	1	157	THR	0	-0.061	-0.030	14.324	0.051	0.051	0.000	0.000	0.000
102	1	158	ILE	0	-0.028	-0.006	16.973	-0.017	-0.017	0.000	0.000	0.000
103	1	159	TYR	0	0.023	-0.003	18.623	0.007	0.007	0.000	0.000	0.000
104	1	160	ASP	-1	-0.824	-0.918	22.566	-0.080	-0.080	0.000	0.000	0.000
105	1	161	SER	0	-0.035	-0.035	25.379	0.007	0.007	0.000	0.000	0.000
106	1	162	THR	0	-0.033	-0.039	27.178	0.005	0.005	0.000	0.000	0.000
107	1	163	THR	0	0.032	0.012	30.143	0.003	0.003	0.000	0.000	0.000
108	1	164	LEU	0	-0.003	0.020	27.951	0.003	0.003	0.000	0.000	0.000
109	1	165	ARG	1	0.803	0.861	25.010	0.093	0.093	0.000	0.000	0.000
110	1	166	ASP	-1	-0.863	-0.918	31.776	-0.049	-0.049	0.000	0.000	0.000
111	1	167	LYS	1	0.915	0.965	34.767	0.042	0.042	0.000	0.000	0.000
112	1	168	ILE	0	-0.049	-0.034	30.926	0.002	0.002	0.000	0.000	0.000
113	1	169	GLU	-1	-0.899	-0.957	35.028	-0.048	-0.048	0.000	0.000	0.000
114	1	170	GLU	-1	-0.976	-0.974	37.571	-0.036	-0.036	0.000	0.000	0.000
115	1	171	VAL	0	0.000	0.000	38.500	0.002	0.002	0.000	0.000	0.000
116	1	172	ARG	1	0.836	0.912	34.570	0.051	0.051	0.000	0.000	0.000
117	1	173	THR	0	-0.071	-0.047	40.173	0.002	0.002	0.000	0.000	0.000
118	1	174	ASN	0	-0.092	-0.042	43.155	0.003	0.003	0.000	0.000	0.000
119	1	175	ALA	0	0.041	0.006	42.254	0.002	0.002	0.000	0.000	0.000
120	1	176	ASN	0	-0.039	-0.009	41.953	0.001	0.001	0.000	0.000	0.000
121	1	177	ASP	-1	-0.859	-0.925	45.743	-0.023	-0.023	0.000	0.000	0.000
122	1	178	PRO	0	0.001	-0.008	49.061	0.000	0.000	0.000	0.000	0.000
123	1	179	LYS	1	0.868	0.946	50.546	0.025	0.025	0.000	0.000	0.000
124	1	180	TRP	0	-0.002	-0.010	48.013	0.001	0.001	0.000	0.000	0.000
125	1	181	THR	0	-0.037	-0.018	49.592	0.000	0.000	0.000	0.000	0.000
126	1	182	GLU	-1	-0.896	-0.954	46.279	-0.029	-0.029	0.000	0.000	0.000
127	1	183	GLU	-1	-0.880	-0.933	46.149	-0.026	-0.026	0.000	0.000	0.000
128	1	184	SER	0	0.023	0.009	44.474	-0.002	-0.002	0.000	0.000	0.000
129	1	185	ALA	0	-0.018	-0.010	43.466	-0.002	-0.002	0.000	0.000	0.000
130	1	186	THR	0	0.002	-0.016	41.319	-0.002	-0.002	0.000	0.000	0.000
131	1	187	GLU	-1	-0.948	-0.967	40.054	-0.037	-0.037	0.000	0.000	0.000
132	1	188	VAL	0	0.001	-0.007	38.787	-0.003	-0.003	0.000	0.000	0.000
133	1	189	LEU	0	-0.011	-0.005	37.798	-0.003	-0.003	0.000	0.000	0.000
134	1	190	THR	0	-0.005	0.010	35.059	-0.003	-0.003	0.000	0.000	0.000
135	1	191	GLY	0	0.010	0.006	34.233	-0.004	-0.004	0.000	0.000	0.000
136	1	192	LEU	0	-0.016	-0.015	33.008	-0.005	-0.005	0.000	0.000	0.000
137	1	193	ASP	-1	-0.818	-0.898	32.246	-0.056	-0.056	0.000	0.000	0.000
138	1	194	THR	0	-0.046	-0.015	29.106	-0.006	-0.006	0.000	0.000	0.000
139	1	195	ILE	0	0.010	0.008	28.199	-0.008	-0.008	0.000	0.000	0.000
140	1	196	LYS	1	0.874	0.927	27.424	0.065	0.065	0.000	0.000	0.000
141	1	197	THR	0	-0.012	-0.016	25.618	-0.006	-0.006	0.000	0.000	0.000
142	1	198	ASP	-1	-0.840	-0.926	22.743	-0.126	-0.126	0.000	0.000	0.000
143	1	199	ILE	0	-0.028	-0.020	22.798	-0.013	-0.013	0.000	0.000	0.000
144	1	200	ASP	-1	-0.831	-0.871	23.101	-0.097	-0.097	0.000	0.000	0.000
145	1	201	ASN	0	0.003	-0.002	20.987	-0.010	-0.010	0.000	0.000	0.000
146	1	202	ASN	0	-0.038	-0.015	18.334	-0.031	-0.031	0.000	0.000	0.000
147	1	203	PRO	0	-0.012	0.025	14.749	0.020	0.020	0.000	0.000	0.000
148	1	204	LYS	1	0.830	0.918	17.892	0.137	0.137	0.000	0.000	0.000
149	1	205	THR	0	-0.003	-0.006	18.534	-0.002	-0.002	0.000	0.000	0.000
150	1	206	GLN	0	0.143	0.054	20.777	-0.003	-0.003	0.000	0.000	0.000
151	1	207	THR	0	-0.047	-0.028	23.845	0.004	0.004	0.000	0.000	0.000
152	1	208	ASP	-1	-0.882	-0.939	22.542	-0.095	-0.095	0.000	0.000	0.000
153	1	209	ILE	0	-0.001	0.021	23.784	0.003	0.003	0.000	0.000	0.000
154	1	210	ASP	-1	-0.856	-0.942	26.460	-0.056	-0.056	0.000	0.000	0.000
155	1	211	SER	0	-0.089	-0.058	27.489	0.004	0.004	0.000	0.000	0.000
156	1	212	LYS	1	0.977	0.989	24.439	0.095	0.095	0.000	0.000	0.000
157	1	213	ILE	0	-0.016	-0.010	30.091	0.003	0.003	0.000	0.000	0.000
158	1	214	VAL	0	-0.056	-0.020	32.760	0.004	0.004	0.000	0.000	0.000
159	1	215	GLU	-1	-0.940	-0.978	29.855	-0.060	-0.060	0.000	0.000	0.000
160	1	216	VAL	0	0.013	0.012	33.187	0.002	0.002	0.000	0.000	0.000
161	1	217	ASN	0	-0.022	-0.021	35.696	0.001	0.001	0.000	0.000	0.000
162	1	218	GLU	-1	-0.914	-0.960	37.464	-0.032	-0.032	0.000	0.000	0.000
163	1	219	LEU	0	-0.001	0.002	34.884	0.002	0.002	0.000	0.000	0.000
164	1	220	GLU	-1	-0.871	-0.941	39.095	-0.032	-0.032	0.000	0.000	0.000
165	1	221	LYS	1	0.821	0.907	41.609	0.033	0.033	0.000	0.000	0.000
166	1	222	LEU	0	-0.014	0.007	39.878	0.001	0.001	0.000	0.000	0.000
167	1	223	LEU	0	-0.048	-0.009	43.754	0.001	0.001	0.000	0.000	0.000
168	1	224	VAL	0	0.066	0.031	46.035	0.001	0.001	0.000	0.000	0.000
169	1	225	LEU	0	-0.054	-0.021	49.613	0.000	0.000	0.000	0.000	0.000
170	1	226	LYS	1	0.925	0.948	52.571	0.023	0.023	0.000	0.000	0.000
171	1	227	LEU	0	-0.056	-0.013	54.804	0.001	0.001	0.000	0.000	0.000
172	1	228	ALA	0	0.049	0.010	54.512	0.001	0.001	0.000	0.000	0.000
173	1	229	ALA	0	0.077	0.046	53.891	0.001	0.001	0.000	0.000	0.000
174	1	230	ALA	0	-0.042	-0.027	55.793	0.001	0.001	0.000	0.000	0.000
175	1	231	LEU	0	-0.075	-0.040	59.199	0.001	0.001	0.000	0.000	0.000
176	1	232	GLU	-1	-0.925	-0.947	55.087	-0.019	-0.019	0.000	0.000	0.000
177	1	233	HIS	0	-0.083	-0.026	58.494	0.000	0.000	0.000	0.000	0.000
178	1	234	HIS	0	-0.052	-0.024	60.127	0.001	0.001	0.000	0.000	0.000
179	1	235	HIS	0	-0.008	-0.005	63.647	0.000	0.000	0.000	0.000	0.000
180	1	236	HIS	0	-0.009	-0.003	65.753	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)