FMO DATABASE

FMODB ID: 2NQMR

Calculation Name: 3O7I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O7I

Chain ID: A

ChEMBL ID:

UniProt ID: A6T925

Base Structure: X-ray

Registration Date: 2023-09-23

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1296951.198035
FMO2-HF: Nuclear repulsion	1239093.919857
FMO2-HF: Total energy	-57857.278179
FMO2-MP2: Total energy	-58026.554754

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.
-13.1	-8.927	12.58	-2.572	-14.18	-0.067

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 : -0.068 / q_NPA : -0.014

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	ALA	0	0.035	0.003	2.965	-1.692	0.756	0.258	-1.193	-1.513	-0.002
4	A	4	LEU	0	0.035	0.014	5.015	-0.301	-0.249	-0.001	-0.003	-0.047	0.000
5	A	5	SER	0	0.006	-0.003	7.471	-0.104	-0.104	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.058	0.039	6.515	-0.315	-0.315	0.000	0.000	0.000	0.000
7	A	7	PHE	0	0.052	0.032	7.639	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.016	-0.016	9.465	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.054	-0.036	12.195	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.023	0.021	9.069	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.009	-0.025	13.439	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.953	0.951	14.885	0.061	0.061	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.842	-0.925	15.850	-0.078	-0.078	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.844	-0.883	12.350	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.041	-0.021	10.787	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.044	0.015	11.090	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.001	0.000	12.481	-0.033	-0.033	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.062	-0.028	4.769	-0.007	0.059	-0.001	-0.001	-0.063	0.000
19	A	19	LEU	0	0.001	-0.009	8.051	-0.120	-0.120	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.019	0.025	10.143	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.006	0.002	9.205	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.089	-0.033	9.512	-0.165	-0.165	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.029	-0.004	11.661	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.010	0.023	15.429	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.001	-0.012	17.432	0.025	0.025	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.010	-0.001	17.842	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.103	0.061	18.443	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	TRP	0	-0.022	0.002	11.042	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.032	0.005	14.482	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.904	-0.966	15.283	-0.131	-0.131	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.022	-0.015	18.051	0.020	0.020	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.010	12.144	0.012	0.012	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.017	-0.011	13.647	0.014	0.014	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.140	-0.080	15.661	0.032	0.032	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.005	0.002	17.261	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.751	0.904	13.077	0.177	0.177	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.041	-0.023	15.126	0.015	0.015	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.050	0.006	12.034	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.010	-0.001	13.199	0.031	0.031	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.011	-0.011	11.995	0.051	0.051	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.901	0.945	3.278	0.098	0.591	0.035	-0.119	-0.409	0.000
42	A	42	HIS	0	0.013	0.005	9.312	-0.211	-0.211	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.013	0.006	11.705	-0.080	-0.080	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.023	0.026	8.195	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.002	-0.010	7.207	-0.066	-0.066	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.037	-0.019	11.204	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	47	THR	0	0.032	0.012	14.681	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.022	-0.005	12.046	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.934	0.943	11.178	0.463	0.463	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.953	-0.966	16.038	-0.120	-0.120	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.006	-0.004	16.810	0.015	0.015	0.000	0.000	0.000	0.000
52	A	52	MET	0	-0.050	-0.004	13.600	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.002	0.020	18.824	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.037	-0.023	21.295	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.000	0.010	16.249	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.055	0.016	23.527	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.849	-0.937	25.970	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.894	-0.941	27.978	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.858	-0.932	22.800	-0.148	-0.148	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.027	-0.015	23.310	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	61	ASN	0	0.008	-0.014	24.592	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.006	0.011	24.511	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.003	0.013	20.290	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.028	-0.033	21.153	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.065	-0.023	23.585	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.002	0.000	22.256	0.010	0.010	0.000	0.000	0.000	0.000
67	A	67	HIS	0	-0.084	-0.028	19.393	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.046	-0.031	21.849	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.939	0.988	24.796	0.091	0.091	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.036	-0.023	27.415	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.061	-0.041	28.628	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.866	-0.927	27.654	-0.084	-0.084	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.891	0.943	21.576	0.104	0.104	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.008	0.012	27.278	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.013	0.011	27.175	0.003	0.003	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.769	-0.861	39.702	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	93	SER	0	-0.069	-0.051	36.147	0.000	0.000	0.000	0.000	0.000	0.000
78	A	94	GLU	-1	-0.889	-0.951	34.129	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	95	ASN	0	-0.040	-0.022	29.293	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	96	GLU	-1	-0.897	-0.945	32.309	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	97	ARG	1	0.912	0.929	34.855	0.053	0.053	0.000	0.000	0.000	0.000
82	A	98	LEU	0	-0.017	0.002	28.328	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	99	ALA	0	-0.003	-0.009	30.128	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	100	GLN	0	-0.009	-0.008	31.161	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	101	ALA	0	0.024	0.019	33.329	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	102	LEU	0	-0.039	-0.021	26.961	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	103	ARG	1	0.897	0.955	29.146	0.084	0.084	0.000	0.000	0.000	0.000
88	A	104	GLU	-1	-0.838	-0.908	31.560	-0.068	-0.068	0.000	0.000	0.000	0.000
89	A	105	GLY	0	-0.012	-0.008	32.716	0.002	0.002	0.000	0.000	0.000	0.000
90	A	106	ASN	0	0.020	-0.003	26.413	0.000	0.000	0.000	0.000	0.000	0.000
91	A	107	ALA	0	0.017	0.012	30.589	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.857	0.908	33.524	0.077	0.077	0.000	0.000	0.000	0.000
93	A	109	TYR	0	-0.047	-0.049	28.047	0.002	0.002	0.000	0.000	0.000	0.000
94	A	110	GLU	-1	-0.806	-0.909	29.073	-0.107	-0.107	0.000	0.000	0.000	0.000
95	A	111	ALA	0	-0.053	-0.020	32.416	0.002	0.002	0.000	0.000	0.000	0.000
96	A	112	ARG	1	0.798	0.911	34.916	0.086	0.086	0.000	0.000	0.000	0.000
97	A	113	PHE	0	-0.026	-0.031	31.628	0.002	0.002	0.000	0.000	0.000	0.000
98	A	114	GLY	0	0.020	0.032	32.841	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	115	ARG	1	0.815	0.897	27.040	0.122	0.122	0.000	0.000	0.000	0.000
100	A	116	VAL	0	0.047	0.022	23.936	0.005	0.005	0.000	0.000	0.000	0.000
101	A	117	PHE	0	0.020	0.007	25.432	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	118	LEU	0	-0.011	0.018	19.208	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	119	ILE	0	0.014	-0.010	21.111	0.010	0.010	0.000	0.000	0.000	0.000
104	A	120	ARG	1	0.797	0.888	15.020	0.317	0.317	0.000	0.000	0.000	0.000
105	A	121	ALA	0	0.019	0.005	17.265	0.021	0.021	0.000	0.000	0.000	0.000
106	A	122	LYS	1	0.990	0.990	9.087	0.885	0.885	0.000	0.000	0.000	0.000
107	A	123	GLY	0	-0.002	-0.010	15.542	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	124	ARG	1	0.858	0.954	17.262	0.228	0.228	0.000	0.000	0.000	0.000
109	A	125	SER	0	0.015	-0.011	20.631	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	126	GLY	0	0.041	-0.001	23.377	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	127	GLU	-1	-0.868	-0.945	25.538	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	128	GLU	-1	-0.797	-0.876	23.222	-0.162	-0.162	0.000	0.000	0.000	0.000
113	A	129	ILE	0	-0.028	-0.016	21.259	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	130	LEU	0	0.035	0.019	25.439	0.003	0.003	0.000	0.000	0.000	0.000
115	A	131	GLN	0	-0.030	-0.003	28.616	0.005	0.005	0.000	0.000	0.000	0.000
116	A	132	ALA	0	-0.011	-0.005	26.135	0.005	0.005	0.000	0.000	0.000	0.000
117	A	133	LEU	0	-0.011	-0.002	28.078	0.004	0.004	0.000	0.000	0.000	0.000
118	A	134	THR	0	-0.030	-0.033	29.443	0.008	0.008	0.000	0.000	0.000	0.000
119	A	135	ARG	1	0.803	0.877	27.096	0.134	0.134	0.000	0.000	0.000	0.000
120	A	136	ARG	1	0.794	0.866	23.851	0.173	0.173	0.000	0.000	0.000	0.000
121	A	137	LEU	0	-0.055	-0.021	31.176	0.003	0.003	0.000	0.000	0.000	0.000
122	A	138	GLN	0	-0.107	-0.054	33.966	0.009	0.009	0.000	0.000	0.000	0.000
123	A	139	HIS	0	-0.045	-0.001	29.272	0.006	0.006	0.000	0.000	0.000	0.000
124	A	140	THR	0	0.010	-0.027	34.628	0.003	0.003	0.000	0.000	0.000	0.000
125	A	141	ALA	0	-0.001	-0.022	33.960	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	142	ASP	-1	-0.856	-0.928	32.563	-0.089	-0.089	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.845	-0.890	31.376	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	144	GLU	-1	-0.755	-0.820	27.876	-0.153	-0.153	0.000	0.000	0.000	0.000
129	A	145	VAL	0	0.008	0.014	27.855	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	146	ALA	0	0.014	0.009	26.541	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.780	-0.866	24.738	-0.169	-0.169	0.000	0.000	0.000	0.000
132	A	148	ALA	0	-0.006	-0.010	23.471	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	149	LEU	0	0.017	0.006	22.071	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	150	ALA	0	-0.028	-0.007	20.569	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	151	GLN	0	-0.007	-0.005	19.041	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	152	LEU	0	0.025	0.015	17.538	-0.051	-0.051	0.000	0.000	0.000	0.000
137	A	153	ARG	1	0.849	0.923	16.239	0.155	0.155	0.000	0.000	0.000	0.000
138	A	154	GLU	-1	-0.816	-0.889	14.591	-0.394	-0.394	0.000	0.000	0.000	0.000
139	A	155	ILE	0	-0.047	-0.028	12.968	-0.115	-0.115	0.000	0.000	0.000	0.000
140	A	156	THR	0	-0.001	-0.010	11.703	-0.133	-0.133	0.000	0.000	0.000	0.000
141	A	157	MET	0	-0.030	-0.014	10.140	-0.160	-0.160	0.000	0.000	0.000	0.000
142	A	158	LEU	0	-0.018	-0.005	8.437	-0.253	-0.253	0.000	0.000	0.000	0.000
143	A	159	ARG	1	0.837	0.923	7.017	0.109	0.109	0.000	0.000	0.000	0.000
144	A	160	LEU	0	0.038	0.018	6.253	-0.544	-0.544	0.000	0.000	0.000	0.000
145	A	161	GLU	-1	-0.920	-0.962	4.703	-1.972	-1.817	-0.001	-0.033	-0.120	0.000
146	A	162	GLY	0	-0.014	-0.001	2.512	-2.917	-2.681	2.762	-1.032	-1.966	-0.013
147	A	163	ALA	0	-0.002	0.006	2.644	-5.095	-2.813	2.135	-1.203	-3.215	-0.021
148	A	164	ILE	0	-0.001	0.003	2.498	-4.600	-1.461	2.784	-2.605	-3.318	-0.028
149	A	165	GLY	0	0.052	0.031	2.811	2.292	2.410	4.477	-1.569	-3.026	-0.003
150	A	166	GLU	-1	-0.929	-0.983	3.523	2.399	-2.417	0.132	5.186	-0.503	0.000

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