FMO DATABASE

FMODB ID: G6RL1

Calculation Name: 1TO0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TO0

Chain ID: A

ChEMBL ID:

UniProt ID: Q45601

Base Structure: X-ray

Registration Date: 2023-06-22

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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1439802.210402
FMO2-HF: Nuclear repulsion	1380693.850251
FMO2-HF: Total energy	-59108.36015
FMO2-MP2: Total energy	-59280.189218

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:MET)

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

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.
-5.09	-0.735	4.925	-3.704	-5.574	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.017

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	ILE	0	0.005	0.017	3.646	0.855	2.803	-0.006	-0.910	-1.032	0.000
4	A	4	ASN	0	0.041	0.022	6.437	-0.571	-0.571	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.001	0.008	10.071	0.122	0.122	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.020	-0.005	13.115	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.048	-0.012	16.198	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.054	-0.001	19.360	-0.002	-0.002	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.008	0.014	23.089	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.854	0.946	23.442	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.017	0.012	21.834	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.861	0.938	24.912	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.836	-0.946	27.223	-0.047	-0.047	0.000	0.000	0.000	0.000
14	A	14	LYS	1	1.020	1.000	26.244	0.080	0.080	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.075	0.039	26.149	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.008	0.017	23.316	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.962	0.981	21.984	0.083	0.083	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.003	0.009	21.395	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.049	0.026	21.588	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.002	-0.018	16.726	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.950	-0.982	16.829	-0.326	-0.326	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.969	-0.986	17.110	-0.325	-0.325	0.000	0.000	0.000	0.000
23	A	23	TYR	0	-0.020	-0.024	15.278	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.012	-0.004	12.708	-0.138	-0.138	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.911	0.962	12.503	0.312	0.312	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.935	0.964	13.482	0.339	0.339	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.044	0.031	8.238	-0.057	-0.057	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.025	-0.005	8.392	-0.322	-0.322	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.031	-0.005	8.821	-0.140	-0.140	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.075	-0.029	6.657	0.095	0.095	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.025	0.002	3.026	-1.477	-0.931	0.047	-0.196	-0.397	-0.001
32	A	32	LYS	1	0.897	0.984	4.905	1.784	1.913	-0.001	-0.009	-0.118	0.000
33	A	33	ILE	0	0.008	0.010	6.496	-0.259	-0.259	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.930	-0.961	8.751	-0.443	-0.443	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.021	-0.023	11.269	0.133	0.133	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.010	-0.016	12.995	0.011	0.011	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.824	-0.914	16.239	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.048	-0.017	19.970	0.011	0.011	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.069	-0.050	22.475	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.831	-0.917	26.167	0.065	0.065	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.954	-0.984	28.428	0.066	0.066	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.938	0.978	31.664	-0.057	-0.057	0.000	0.000	0.000	0.000
43	A	52	MET	0	0.021	0.003	36.644	0.004	0.004	0.000	0.000	0.000	0.000
44	A	53	LYS	1	1.027	0.987	34.004	-0.108	-0.108	0.000	0.000	0.000	0.000
45	A	54	ILE	0	0.055	0.030	32.693	0.008	0.008	0.000	0.000	0.000	0.000
46	A	55	ILE	0	-0.008	0.001	31.375	0.007	0.007	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.990	1.000	28.366	-0.130	-0.130	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.831	-0.917	27.861	0.176	0.176	0.000	0.000	0.000	0.000
49	A	58	LYS	1	0.922	0.990	27.627	-0.104	-0.104	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.942	-1.001	25.670	0.125	0.125	0.000	0.000	0.000	0.000
51	A	60	GLY	0	0.042	0.011	23.861	0.015	0.015	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.847	-0.927	22.657	0.257	0.257	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.842	0.938	22.193	-0.192	-0.192	0.000	0.000	0.000	0.000
54	A	63	ILE	0	0.016	-0.013	18.489	0.017	0.017	0.000	0.000	0.000	0.000
55	A	64	LEU	0	0.049	0.012	18.267	0.041	0.041	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.109	-0.033	18.363	0.039	0.039	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.886	0.936	15.687	-0.270	-0.270	0.000	0.000	0.000	0.000
58	A	67	ILE	0	-0.032	-0.003	13.480	0.044	0.044	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.043	-0.037	10.948	-0.104	-0.104	0.000	0.000	0.000	0.000
60	A	69	PRO	0	0.022	-0.008	13.109	0.027	0.027	0.000	0.000	0.000	0.000
61	A	70	ASP	-1	-0.861	-0.900	10.064	1.880	1.880	0.000	0.000	0.000	0.000
62	A	71	ALA	0	-0.018	-0.010	8.936	0.384	0.384	0.000	0.000	0.000	0.000
63	A	72	HIS	0	0.048	0.024	8.880	-0.223	-0.223	0.000	0.000	0.000	0.000
64	A	73	VAL	0	-0.051	-0.040	10.601	0.013	0.013	0.000	0.000	0.000	0.000
65	A	74	ILE	0	0.026	0.019	10.924	-0.077	-0.077	0.000	0.000	0.000	0.000
66	A	75	ALA	0	0.000	-0.011	14.376	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	76	LEU	0	-0.028	-0.004	15.486	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.008	-0.007	19.100	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	78	ILE	0	0.013	0.018	22.670	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.958	-0.982	25.359	0.156	0.156	0.000	0.000	0.000	0.000
71	A	80	GLY	0	-0.059	-0.032	22.015	0.008	0.008	0.000	0.000	0.000	0.000
72	A	81	LYN	0	0.008	0.005	19.971	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	82	MET	0	-0.023	-0.021	20.510	0.000	0.000	0.000	0.000	0.000	0.000
74	A	83	LYS	1	0.854	0.941	15.438	-0.250	-0.250	0.000	0.000	0.000	0.000
75	A	84	THR	0	0.070	0.046	19.717	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	85	SER	0	0.001	-0.030	16.759	0.010	0.010	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.901	-0.954	15.690	-0.107	-0.107	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.908	-0.958	15.906	0.071	0.071	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.049	-0.018	12.107	0.056	0.056	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.026	-0.005	11.480	0.041	0.041	0.000	0.000	0.000	0.000
81	A	90	ASP	-1	-0.863	-0.929	11.054	0.111	0.111	0.000	0.000	0.000	0.000
82	A	91	THR	0	-0.045	-0.033	11.830	0.074	0.074	0.000	0.000	0.000	0.000
83	A	92	ILE	0	-0.031	-0.017	6.309	0.198	0.198	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.905	-0.944	7.038	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	94	LYS	1	0.903	0.943	8.344	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.033	-0.016	7.455	0.090	0.090	0.000	0.000	0.000	0.000
87	A	96	ALA	0	0.014	0.011	4.800	0.296	0.359	-0.001	-0.002	-0.059	0.000
88	A	97	THR	0	-0.007	-0.008	6.118	-0.161	-0.161	0.000	0.000	0.000	0.000
89	A	98	TYR	0	-0.086	-0.027	9.717	-0.095	-0.095	0.000	0.000	0.000	0.000
90	A	99	GLY	0	0.020	0.012	8.204	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	100	LYS	1	0.874	0.956	7.263	-0.904	-0.904	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.032	0.013	2.429	-1.497	-2.021	3.984	-1.232	-2.228	0.005
93	A	102	LYS	1	0.924	0.969	2.597	-3.865	-1.882	0.904	-1.342	-1.545	-0.019
94	A	103	VAL	0	0.058	0.039	5.308	-0.738	-0.623	-0.001	-0.005	-0.109	0.000
95	A	104	THR	0	-0.042	-0.024	7.485	-0.490	-0.490	0.000	0.000	0.000	0.000
96	A	105	PHE	0	0.036	0.024	8.995	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	106	VAL	0	0.000	-0.004	13.027	-0.045	-0.045	0.000	0.000	0.000	0.000
98	A	107	ILE	0	-0.017	-0.010	16.692	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.041	0.005	19.421	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.062	0.027	22.861	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	110	SER	0	-0.027	-0.031	25.867	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	111	LEU	0	-0.013	-0.004	28.850	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	112	GLY	0	0.023	0.023	26.413	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	113	LEU	0	-0.035	-0.021	20.825	0.004	0.004	0.000	0.000	0.000	0.000
105	A	114	SER	0	-0.055	-0.025	25.068	0.001	0.001	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.830	-0.929	25.439	0.198	0.198	0.000	0.000	0.000	0.000
107	A	116	THR	0	-0.007	-0.014	23.320	0.016	0.016	0.000	0.000	0.000	0.000
108	A	117	VAL	0	-0.019	0.001	19.915	0.032	0.032	0.000	0.000	0.000	0.000
109	A	118	MET	0	0.001	-0.002	20.545	0.046	0.046	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.914	0.956	22.937	-0.252	-0.252	0.000	0.000	0.000	0.000
111	A	120	ARG	1	0.825	0.928	13.476	-0.796	-0.796	0.000	0.000	0.000	0.000
112	A	121	ALA	0	-0.062	-0.018	17.264	0.074	0.074	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.797	-0.877	13.958	0.823	0.823	0.000	0.000	0.000	0.000
114	A	123	GLU	-1	-0.907	-0.958	14.558	0.415	0.415	0.000	0.000	0.000	0.000
115	A	124	LYS	1	0.934	0.964	17.560	-0.241	-0.241	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.005	0.004	14.648	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	126	SER	0	-0.024	-0.005	18.554	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	127	PHE	0	0.041	-0.007	15.892	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.014	0.004	21.626	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	129	LYS	1	1.018	1.009	25.416	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	130	MET	0	-0.065	-0.029	28.433	0.002	0.002	0.000	0.000	0.000	0.000
122	A	131	THR	0	0.014	0.009	27.475	0.001	0.001	0.000	0.000	0.000	0.000
123	A	132	PHE	0	0.012	0.007	23.313	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	133	PRO	0	0.030	0.013	26.557	0.011	0.011	0.000	0.000	0.000	0.000
125	A	134	HIS	0	0.096	0.032	23.162	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	135	GLN	0	-0.015	-0.010	22.174	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	136	LEU	0	-0.001	-0.009	22.375	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	137	MET	0	0.010	0.019	19.131	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	138	ARG	1	0.869	0.938	17.404	0.022	0.022	0.000	0.000	0.000	0.000
130	A	139	LEU	0	-0.014	-0.005	17.141	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	140	ILE	0	-0.006	-0.001	18.282	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	141	LEU	0	0.009	0.017	12.947	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	142	VAL	0	0.012	-0.007	12.865	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.814	-0.894	13.371	-0.276	-0.276	0.000	0.000	0.000	0.000
135	A	144	GLN	0	0.016	-0.012	14.788	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	145	ILE	0	-0.009	0.010	8.461	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.016	-0.013	10.362	-0.114	-0.114	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.878	0.939	11.999	0.150	0.150	0.000	0.000	0.000	0.000
139	A	148	ALA	0	0.045	0.036	10.440	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	149	PHE	0	-0.010	-0.012	4.065	-0.082	0.013	-0.001	-0.008	-0.086	0.000
141	A	150	ARG	1	0.843	0.917	9.643	0.551	0.551	0.000	0.000	0.000	0.000
142	A	151	ILE	0	0.012	0.005	13.072	0.021	0.021	0.000	0.000	0.000	0.000
143	A	152	ASN	0	0.001	-0.002	8.809	0.081	0.081	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.850	0.937	8.189	1.118	1.118	0.000	0.000	0.000	0.000
145	A	154	GLY	0	0.003	0.015	12.761	0.019	0.019	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.925	-0.976	15.072	-0.549	-0.549	0.000	0.000	0.000	0.000
147	A	156	PRO	0	0.015	0.017	16.709	0.005	0.005	0.000	0.000	0.000	0.000
148	A	157	TYR	0	-0.035	-0.022	17.140	-0.008	-0.008	0.000	0.000	0.000	0.000

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