FMO DATABASE

FMODB ID: R9M48

Calculation Name: 2R0F-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R0F

Chain ID: B

ChEMBL ID:

UniProt ID: Q206Z5

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	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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1697926.456351
FMO2-HF: Nuclear repulsion	1633043.239798
FMO2-HF: Total energy	-64883.216553
FMO2-MP2: Total energy	-65073.965932

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-25.55	-19.889	17.957	-9.441	-14.176	-0.065

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.011

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	B	3	HIS	0	0.011	0.004	2.564	-10.241	-6.091	4.396	-2.929	-5.616	-0.025
4	B	4	ILE	0	-0.003	0.003	4.851	0.963	1.025	-0.001	-0.009	-0.052	0.000
5	B	5	LEU	0	-0.021	-0.007	8.207	-0.113	-0.113	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.984	0.996	10.342	1.204	1.204	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.041	0.032	14.160	-0.060	-0.060	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.798	-0.893	17.445	-0.541	-0.541	0.000	0.000	0.000	0.000
9	B	9	SER	0	-0.100	-0.051	13.880	-0.022	-0.022	0.000	0.000	0.000	0.000
10	B	10	THR	0	0.008	-0.027	12.487	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.032	-0.007	6.719	0.072	0.072	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.818	-0.894	7.818	-1.411	-1.411	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.029	-0.018	4.643	-1.119	-0.981	-0.001	-0.006	-0.130	0.000
14	B	14	SER	0	0.004	-0.026	2.333	-7.216	-8.431	8.014	-2.920	-3.879	-0.006
15	B	15	GLU	-1	-0.845	-0.908	4.255	0.453	0.698	0.000	-0.060	-0.185	0.000
16	B	16	PRO	0	-0.013	-0.004	6.863	-0.491	-0.491	0.000	0.000	0.000	0.000
17	B	17	LEU	0	-0.031	0.009	7.083	0.058	0.058	0.000	0.000	0.000	0.000
18	B	18	LYS	1	0.847	0.898	8.466	0.490	0.490	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.816	-0.905	11.145	-0.490	-0.490	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.082	-0.032	12.856	0.040	0.040	0.000	0.000	0.000	0.000
21	B	21	GLY	0	0.044	0.025	9.189	0.033	0.033	0.000	0.000	0.000	0.000
22	B	22	ILE	0	-0.042	-0.026	7.834	0.183	0.183	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.019	0.009	6.730	-0.591	-0.591	0.000	0.000	0.000	0.000
24	B	24	VAL	0	-0.006	-0.006	7.367	0.449	0.449	0.000	0.000	0.000	0.000
25	B	25	PHE	0	0.005	-0.002	8.824	-0.348	-0.348	0.000	0.000	0.000	0.000
26	B	26	GLN	0	0.000	-0.016	10.301	0.273	0.273	0.000	0.000	0.000	0.000
27	B	27	SER	0	0.029	0.014	12.925	-0.088	-0.088	0.000	0.000	0.000	0.000
28	B	28	ASP	-1	-0.937	-0.970	16.398	-0.203	-0.203	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.881	0.925	18.510	0.315	0.315	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.008	-0.010	21.114	-0.046	-0.046	0.000	0.000	0.000	0.000
31	B	31	ASP	-1	-0.893	-0.937	23.559	-0.194	-0.194	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.010	-0.013	25.342	-0.021	-0.021	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.892	-0.924	28.267	-0.152	-0.152	0.000	0.000	0.000	0.000
34	B	34	PRO	0	-0.054	-0.045	29.898	-0.018	-0.018	0.000	0.000	0.000	0.000
35	B	35	SER	0	-0.022	-0.009	28.916	0.004	0.004	0.000	0.000	0.000	0.000
36	B	36	PRO	0	-0.017	-0.007	30.691	0.008	0.008	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.014	0.010	32.412	0.020	0.020	0.000	0.000	0.000	0.000
38	B	38	LEU	0	0.036	0.003	31.925	-0.014	-0.014	0.000	0.000	0.000	0.000
39	B	39	GLY	0	0.017	0.029	32.459	-0.013	-0.013	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.017	-0.002	32.302	0.010	0.010	0.000	0.000	0.000	0.000
41	B	41	THR	0	-0.012	0.004	30.136	0.003	0.003	0.000	0.000	0.000	0.000
42	B	42	GLY	0	0.007	0.013	33.431	0.006	0.006	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.020	-0.014	30.175	0.008	0.008	0.000	0.000	0.000	0.000
44	B	44	ASP	-1	-0.812	-0.877	28.356	-0.296	-0.296	0.000	0.000	0.000	0.000
45	B	45	ASN	0	-0.026	-0.027	24.748	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	46	THR	0	0.045	0.025	20.484	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	47	ASN	0	-0.033	-0.017	20.277	-0.024	-0.024	0.000	0.000	0.000	0.000
48	B	48	VAL	0	0.051	0.032	14.772	-0.045	-0.045	0.000	0.000	0.000	0.000
49	B	49	ASN	0	-0.033	-0.016	15.255	0.149	0.149	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.025	0.019	11.851	-0.185	-0.185	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.020	-0.023	13.168	0.158	0.158	0.000	0.000	0.000	0.000
52	B	52	ASN	0	0.004	-0.011	13.257	-0.150	-0.150	0.000	0.000	0.000	0.000
53	B	53	ALA	0	0.037	0.014	14.795	-0.013	-0.013	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.829	0.905	15.622	0.446	0.446	0.000	0.000	0.000	0.000
55	B	55	GLY	0	0.019	0.017	17.654	0.046	0.046	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.790	-0.863	19.046	-0.445	-0.445	0.000	0.000	0.000	0.000
57	B	57	VAL	0	-0.026	-0.010	17.993	-0.089	-0.089	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.007	-0.008	14.850	0.061	0.061	0.000	0.000	0.000	0.000
59	B	59	LEU	0	-0.022	-0.004	16.057	0.068	0.068	0.000	0.000	0.000	0.000
60	B	60	HIS	0	-0.045	-0.007	17.448	-0.033	-0.033	0.000	0.000	0.000	0.000
61	B	61	ILE	0	0.027	-0.006	16.448	0.060	0.060	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.007	0.008	20.065	-0.034	-0.034	0.000	0.000	0.000	0.000
63	B	63	ILE	0	0.004	-0.002	20.338	0.025	0.025	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.830	0.901	24.540	0.318	0.318	0.000	0.000	0.000	0.000
65	B	65	ARG	1	0.855	0.903	26.990	0.300	0.300	0.000	0.000	0.000	0.000
66	B	66	ARG	1	0.915	0.964	29.871	0.201	0.201	0.000	0.000	0.000	0.000
67	B	67	GLU	-1	-0.811	-0.885	31.592	-0.244	-0.244	0.000	0.000	0.000	0.000
68	B	68	ASN	0	-0.005	-0.002	30.995	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	69	ALA	0	0.046	-0.003	28.845	0.009	0.009	0.000	0.000	0.000	0.000
70	B	70	PHE	0	-0.024	-0.002	21.435	-0.021	-0.021	0.000	0.000	0.000	0.000
71	B	71	VAL	0	-0.048	-0.027	24.665	0.023	0.023	0.000	0.000	0.000	0.000
72	B	72	PHE	0	0.026	0.006	21.077	-0.046	-0.046	0.000	0.000	0.000	0.000
73	B	73	ASN	0	-0.031	-0.038	22.522	0.037	0.037	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.009	-0.008	21.358	-0.035	-0.035	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.045	-0.036	22.295	0.042	0.042	0.000	0.000	0.000	0.000
76	B	76	PRO	0	0.048	0.047	22.699	-0.049	-0.049	0.000	0.000	0.000	0.000
77	B	77	TYR	0	0.023	0.001	21.727	0.018	0.018	0.000	0.000	0.000	0.000
78	B	78	GLY	0	-0.042	-0.017	23.870	0.027	0.027	0.000	0.000	0.000	0.000
79	B	79	GLU	-1	-0.951	-0.962	26.820	-0.266	-0.266	0.000	0.000	0.000	0.000
80	B	80	SER	0	-0.030	-0.011	27.920	-0.011	-0.011	0.000	0.000	0.000	0.000
81	B	81	ARG	1	0.874	0.934	25.092	0.386	0.386	0.000	0.000	0.000	0.000
82	B	82	GLY	0	0.063	0.045	27.362	0.024	0.024	0.000	0.000	0.000	0.000
83	B	83	PRO	0	0.004	0.004	29.241	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.790	-0.895	28.115	-0.316	-0.316	0.000	0.000	0.000	0.000
85	B	85	GLU	-1	-0.814	-0.858	26.319	-0.295	-0.295	0.000	0.000	0.000	0.000
86	B	86	ARG	1	0.757	0.850	26.816	0.233	0.233	0.000	0.000	0.000	0.000
87	B	87	ILE	0	-0.017	0.004	24.134	0.013	0.013	0.000	0.000	0.000	0.000
88	B	88	PRO	0	0.056	0.026	28.462	-0.013	-0.013	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.027	0.022	25.233	-0.013	-0.013	0.000	0.000	0.000	0.000
90	B	90	GLU	-1	-0.896	-0.940	27.145	-0.150	-0.150	0.000	0.000	0.000	0.000
91	B	91	GLY	0	-0.008	-0.003	28.826	0.001	0.001	0.000	0.000	0.000	0.000
92	B	92	THR	0	-0.099	-0.046	23.448	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	93	PHE	0	0.013	-0.009	19.328	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	94	GLY	0	0.023	0.005	23.902	0.015	0.015	0.000	0.000	0.000	0.000
95	B	95	ASP	-1	-0.890	-0.921	24.113	-0.095	-0.095	0.000	0.000	0.000	0.000
96	B	96	ARG	1	0.780	0.862	17.299	0.110	0.110	0.000	0.000	0.000	0.000
97	B	97	ARG	1	0.942	0.974	22.256	0.025	0.025	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.846	-0.902	17.484	-0.090	-0.090	0.000	0.000	0.000	0.000
99	B	99	PRO	0	0.004	0.024	17.632	0.012	0.012	0.000	0.000	0.000	0.000
100	B	100	SER	0	-0.003	-0.016	13.365	-0.063	-0.063	0.000	0.000	0.000	0.000
101	B	101	ILE	0	0.027	0.019	14.194	0.054	0.054	0.000	0.000	0.000	0.000
102	B	102	THR	0	-0.027	-0.014	11.035	-0.156	-0.156	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.014	-0.001	11.793	0.124	0.124	0.000	0.000	0.000	0.000
104	B	104	PHE	0	-0.007	-0.012	11.562	-0.118	-0.118	0.000	0.000	0.000	0.000
105	B	105	ASP	-1	-0.799	-0.897	12.655	-0.586	-0.586	0.000	0.000	0.000	0.000
106	B	106	HIS	1	0.837	0.915	14.434	0.451	0.451	0.000	0.000	0.000	0.000
107	B	107	PRO	0	0.055	0.017	17.717	-0.036	-0.036	0.000	0.000	0.000	0.000
108	B	108	ASP	-1	-0.877	-0.937	19.815	-0.294	-0.294	0.000	0.000	0.000	0.000
109	B	109	ARG	1	0.884	0.950	20.226	0.261	0.261	0.000	0.000	0.000	0.000
110	B	110	TYR	0	0.020	0.004	14.424	-0.003	-0.003	0.000	0.000	0.000	0.000
111	B	111	GLN	0	-0.009	0.007	16.968	0.041	0.041	0.000	0.000	0.000	0.000
112	B	112	ILE	0	0.024	0.013	16.228	-0.079	-0.079	0.000	0.000	0.000	0.000
113	B	113	MET	0	-0.048	-0.036	14.509	0.090	0.090	0.000	0.000	0.000	0.000
114	B	114	ILE	0	0.031	0.034	16.790	-0.074	-0.074	0.000	0.000	0.000	0.000
115	B	115	ASP	-1	-0.769	-0.906	17.396	-0.218	-0.218	0.000	0.000	0.000	0.000
116	B	116	TYR	0	-0.081	-0.043	11.772	0.064	0.064	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.913	0.972	16.953	0.178	0.178	0.000	0.000	0.000	0.000
118	B	118	THR	0	-0.051	-0.032	19.325	-0.040	-0.040	0.000	0.000	0.000	0.000
119	B	119	VAL	0	0.027	0.019	20.667	0.027	0.027	0.000	0.000	0.000	0.000
120	B	120	TYR	0	-0.054	-0.053	21.721	0.020	0.020	0.000	0.000	0.000	0.000
121	B	121	TYR	0	-0.021	-0.017	20.609	-0.031	-0.031	0.000	0.000	0.000	0.000
122	B	122	TYR	0	0.033	0.006	20.671	0.030	0.030	0.000	0.000	0.000	0.000
123	B	123	LYS	1	0.971	0.987	21.449	0.247	0.247	0.000	0.000	0.000	0.000
124	B	124	LYS	1	0.801	0.892	16.166	0.552	0.552	0.000	0.000	0.000	0.000
125	B	125	ARG	1	0.806	0.876	22.022	0.376	0.376	0.000	0.000	0.000	0.000
126	B	126	LEU	0	-0.007	0.009	21.134	0.020	0.020	0.000	0.000	0.000	0.000
127	B	127	GLU	-1	-0.916	-0.947	21.084	-0.316	-0.316	0.000	0.000	0.000	0.000
128	B	128	GLY	0	0.014	0.002	18.106	-0.026	-0.026	0.000	0.000	0.000	0.000
129	B	129	ARG	1	0.803	0.883	12.809	0.504	0.504	0.000	0.000	0.000	0.000
130	B	130	CYS	0	0.010	0.000	10.251	0.023	0.023	0.000	0.000	0.000	0.000
131	B	131	GLU	-1	-0.916	-0.976	9.411	-0.928	-0.928	0.000	0.000	0.000	0.000
132	B	132	LYS	1	0.849	0.919	9.161	0.946	0.946	0.000	0.000	0.000	0.000
133	B	133	VAL	0	0.022	0.021	8.534	0.150	0.150	0.000	0.000	0.000	0.000
134	B	134	SER	0	-0.012	-0.008	11.340	0.003	0.003	0.000	0.000	0.000	0.000
135	B	135	TYR	0	0.020	-0.001	13.941	0.030	0.030	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.814	0.907	15.941	0.700	0.700	0.000	0.000	0.000	0.000
137	B	137	ILE	0	-0.017	-0.011	19.662	0.006	0.006	0.000	0.000	0.000	0.000
138	B	138	ASN	0	-0.018	0.016	23.073	-0.022	-0.022	0.000	0.000	0.000	0.000
139	B	139	GLU	-1	-0.884	-0.971	26.647	-0.263	-0.263	0.000	0.000	0.000	0.000
140	B	140	GLY	0	0.008	-0.007	28.246	0.017	0.017	0.000	0.000	0.000	0.000
141	B	141	GLN	0	-0.097	-0.050	27.287	0.005	0.005	0.000	0.000	0.000	0.000
142	B	142	THR	0	0.024	0.014	25.929	-0.010	-0.010	0.000	0.000	0.000	0.000
143	B	143	PRO	0	0.047	0.020	21.572	0.016	0.016	0.000	0.000	0.000	0.000
144	B	144	PRO	0	-0.017	0.002	22.210	0.026	0.026	0.000	0.000	0.000	0.000
145	B	145	PHE	0	-0.024	-0.020	18.623	0.012	0.012	0.000	0.000	0.000	0.000
146	B	146	SER	0	0.041	0.028	16.837	0.025	0.025	0.000	0.000	0.000	0.000
147	B	147	ASP	-1	-0.909	-0.952	18.345	-0.479	-0.479	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.035	-0.031	12.836	-0.087	-0.087	0.000	0.000	0.000	0.000
149	B	149	LEU	0	-0.005	0.016	12.568	0.082	0.082	0.000	0.000	0.000	0.000
150	B	150	GLY	0	-0.012	0.000	9.570	-0.186	-0.186	0.000	0.000	0.000	0.000
151	B	151	VAL	0	-0.013	-0.018	6.629	0.189	0.189	0.000	0.000	0.000	0.000
152	B	152	THR	0	0.014	0.003	3.532	-1.307	-0.900	0.013	-0.163	-0.257	0.000
153	B	153	VAL	0	-0.005	0.006	2.350	0.164	1.818	0.645	-0.703	-1.597	0.000
154	B	154	LEU	0	-0.026	-0.013	2.044	-6.457	-6.318	4.892	-2.632	-2.399	-0.034
155	B	155	TYR	0	0.049	0.023	4.571	-0.019	0.062	-0.001	-0.019	-0.061	0.000
156	B	156	PHE	0	0.045	0.012	8.140	0.275	0.275	0.000	0.000	0.000	0.000
157	B	157	ALA	0	0.016	-0.002	10.800	0.096	0.096	0.000	0.000	0.000	0.000
158	B	158	ASN	0	0.007	0.004	6.160	-0.302	-0.302	0.000	0.000	0.000	0.000
159	B	159	VAL	0	-0.009	0.011	8.728	0.230	0.230	0.000	0.000	0.000	0.000
160	B	160	MET	0	-0.050	-0.019	10.963	-0.090	-0.090	0.000	0.000	0.000	0.000
161	B	161	PRO	0	0.022	0.006	13.246	0.080	0.080	0.000	0.000	0.000	0.000
162	B	162	ARG	1	0.905	0.962	15.486	-0.527	-0.527	0.000	0.000	0.000	0.000
163	B	163	ALA	0	0.064	0.040	13.198	0.048	0.048	0.000	0.000	0.000	0.000

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