FMO DATABASE

FMODB ID: 894RY

Calculation Name: 3MR7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MR7

Chain ID: A

ChEMBL ID:

UniProt ID: Q5LP28

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	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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1774174.43994
FMO2-HF: Nuclear repulsion	1705635.046824
FMO2-HF: Total energy	-68539.393116
FMO2-MP2: Total energy	-68737.40955

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:ASN)

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

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.
-26.748	-25.147	11.274	-6.638	-6.237	-0.069

Interaction energy analysis for fragmet #1(A:-1:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.102 / q_NPA : -0.063

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	1	GLU	-1	-0.894	-0.946	3.861	-0.589	1.297	-0.023	-0.988	-0.875	0.000
4	A	2	ARG	1	0.921	0.937	6.617	-0.865	-0.865	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.805	0.901	10.415	0.926	0.926	0.000	0.000	0.000	0.000
6	A	4	LEU	0	0.040	0.035	13.336	-0.023	-0.023	0.000	0.000	0.000	0.000
7	A	5	CYS	0	-0.051	-0.017	15.610	-0.137	-0.137	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.024	0.019	17.711	0.084	0.084	0.000	0.000	0.000	0.000
9	A	7	ILE	0	-0.017	-0.019	17.741	-0.084	-0.084	0.000	0.000	0.000	0.000
10	A	8	LEU	0	0.005	0.009	20.358	0.060	0.060	0.000	0.000	0.000	0.000
11	A	9	ALA	0	0.015	0.002	21.277	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	10	ALA	0	0.031	0.004	23.165	0.030	0.030	0.000	0.000	0.000	0.000
13	A	11	ASP	-1	-0.786	-0.871	25.231	-0.230	-0.230	0.000	0.000	0.000	0.000
14	A	12	MET	0	-0.044	-0.013	27.757	0.005	0.005	0.000	0.000	0.000	0.000
15	A	13	ALA	0	-0.003	0.002	31.173	0.014	0.014	0.000	0.000	0.000	0.000
16	A	14	GLY	0	-0.003	-0.006	34.323	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	15	TYR	0	-0.041	-0.046	35.829	0.000	0.000	0.000	0.000	0.000	0.000
18	A	16	SER	0	0.034	0.018	36.121	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.983	0.971	30.672	0.143	0.143	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.008	0.011	36.927	0.002	0.002	0.000	0.000	0.000	0.000
21	A	19	MET	0	-0.056	-0.021	39.995	0.007	0.007	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.967	-0.979	40.843	-0.059	-0.059	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.859	0.926	40.573	0.099	0.099	0.000	0.000	0.000	0.000
24	A	22	ASN	0	-0.032	-0.017	36.955	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	23	GLU	-1	-0.762	-0.869	37.875	-0.115	-0.115	0.000	0.000	0.000	0.000
26	A	24	THR	0	-0.020	-0.032	37.370	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	25	ASP	-1	-0.862	-0.922	37.423	-0.162	-0.162	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.001	0.010	36.639	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	27	LEU	0	0.003	-0.009	32.522	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	28	ASN	0	-0.012	-0.010	33.413	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	29	ARG	1	0.849	0.906	34.909	0.148	0.148	0.000	0.000	0.000	0.000
32	A	30	GLN	0	0.075	0.057	28.390	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	31	LYS	1	0.814	0.896	30.147	0.224	0.224	0.000	0.000	0.000	0.000
34	A	32	LEU	0	-0.013	0.007	30.697	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	33	TYR	0	0.046	-0.011	32.111	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	34	ARG	1	0.838	0.907	21.678	0.506	0.506	0.000	0.000	0.000	0.000
37	A	35	ARG	1	0.941	0.967	26.295	0.385	0.385	0.000	0.000	0.000	0.000
38	A	36	GLU	-1	-0.827	-0.880	29.191	-0.258	-0.258	0.000	0.000	0.000	0.000
39	A	37	LEU	0	-0.022	0.003	30.953	0.007	0.007	0.000	0.000	0.000	0.000
40	A	38	ILE	0	0.010	-0.002	25.766	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.825	-0.910	24.505	-0.529	-0.529	0.000	0.000	0.000	0.000
42	A	40	PRO	0	-0.036	-0.018	25.206	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	41	ALA	0	0.093	0.066	27.387	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	42	ILE	0	-0.053	-0.046	21.485	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	43	ALA	0	-0.016	-0.004	23.010	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	44	GLN	0	-0.044	-0.022	24.036	0.007	0.007	0.000	0.000	0.000	0.000
47	A	45	ALA	0	-0.024	-0.002	25.780	0.009	0.009	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.019	-0.014	22.747	0.002	0.002	0.000	0.000	0.000	0.000
49	A	47	GLY	0	-0.012	-0.004	20.112	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.012	-0.014	14.568	-0.157	-0.157	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.006	-0.004	17.593	0.030	0.030	0.000	0.000	0.000	0.000
52	A	50	VAL	0	-0.063	-0.013	12.638	-0.118	-0.118	0.000	0.000	0.000	0.000
53	A	51	LYS	1	0.831	0.890	13.707	0.459	0.459	0.000	0.000	0.000	0.000
54	A	52	THR	0	-0.033	-0.016	16.492	0.070	0.070	0.000	0.000	0.000	0.000
55	A	53	THR	0	-0.062	-0.059	17.217	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	54	GLY	0	-0.024	-0.016	20.349	0.015	0.015	0.000	0.000	0.000	0.000
57	A	55	ASP	-1	-0.890	-0.918	20.520	-0.166	-0.166	0.000	0.000	0.000	0.000
58	A	56	GLY	0	0.029	0.037	23.179	0.011	0.011	0.000	0.000	0.000	0.000
59	A	57	MET	0	-0.072	-0.042	21.171	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.013	0.009	15.675	0.057	0.057	0.000	0.000	0.000	0.000
61	A	59	ALA	0	0.014	0.004	18.137	-0.107	-0.107	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.901	0.947	12.019	1.478	1.478	0.000	0.000	0.000	0.000
63	A	61	PHE	0	0.033	0.017	18.353	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.787	-0.880	16.268	-0.762	-0.762	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.028	-0.016	19.154	0.073	0.073	0.000	0.000	0.000	0.000
66	A	64	ALA	0	0.064	0.022	22.762	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	65	GLN	0	0.018	0.003	25.071	0.019	0.019	0.000	0.000	0.000	0.000
68	A	66	ALA	0	-0.012	0.005	24.112	0.010	0.010	0.000	0.000	0.000	0.000
69	A	67	ALA	0	0.021	0.013	23.622	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	68	LEU	0	0.020	0.006	25.387	0.005	0.005	0.000	0.000	0.000	0.000
71	A	69	ARG	1	0.902	0.946	29.024	0.230	0.230	0.000	0.000	0.000	0.000
72	A	70	CYS	0	0.008	0.044	26.625	0.000	0.000	0.000	0.000	0.000	0.000
73	A	71	ALA	0	0.012	-0.006	28.192	0.007	0.007	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.019	-0.014	29.620	0.012	0.012	0.000	0.000	0.000	0.000
75	A	73	GLU	-1	-0.895	-0.947	30.680	-0.306	-0.306	0.000	0.000	0.000	0.000
76	A	74	ILE	0	-0.034	-0.025	27.631	0.007	0.007	0.000	0.000	0.000	0.000
77	A	75	GLN	0	-0.029	-0.040	32.217	0.004	0.004	0.000	0.000	0.000	0.000
78	A	76	GLN	0	-0.026	-0.013	34.747	0.010	0.010	0.000	0.000	0.000	0.000
79	A	77	ALA	0	0.015	0.018	35.153	0.009	0.009	0.000	0.000	0.000	0.000
80	A	78	MET	0	-0.071	-0.044	34.039	0.002	0.002	0.000	0.000	0.000	0.000
81	A	79	GLN	0	-0.084	-0.043	37.129	0.005	0.005	0.000	0.000	0.000	0.000
82	A	80	GLN	0	0.015	0.014	40.233	0.000	0.000	0.000	0.000	0.000	0.000
83	A	81	ARG	1	0.788	0.851	37.452	0.219	0.219	0.000	0.000	0.000	0.000
84	A	82	GLU	-1	-0.713	-0.801	38.931	-0.164	-0.164	0.000	0.000	0.000	0.000
85	A	83	GLU	-1	-0.947	-0.984	41.925	-0.122	-0.122	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.874	-0.930	45.090	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	85	THR	0	-0.090	-0.036	42.600	0.006	0.006	0.000	0.000	0.000	0.000
88	A	86	PRO	0	0.042	0.025	45.702	0.004	0.004	0.000	0.000	0.000	0.000
89	A	87	ARG	1	0.983	0.974	44.762	0.080	0.080	0.000	0.000	0.000	0.000
90	A	88	LYS	1	0.818	0.899	43.913	0.082	0.082	0.000	0.000	0.000	0.000
91	A	89	GLU	-1	-0.821	-0.906	42.686	-0.097	-0.097	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.816	0.930	40.702	0.111	0.111	0.000	0.000	0.000	0.000
93	A	91	ILE	0	-0.045	-0.006	34.676	0.002	0.002	0.000	0.000	0.000	0.000
94	A	92	GLN	0	0.007	-0.004	35.913	0.006	0.006	0.000	0.000	0.000	0.000
95	A	93	TYR	0	0.014	-0.017	29.868	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.723	0.871	28.472	0.171	0.171	0.000	0.000	0.000	0.000
97	A	95	ILE	0	0.053	0.002	27.156	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	96	GLY	0	0.003	0.021	26.754	0.027	0.027	0.000	0.000	0.000	0.000
99	A	97	ILE	0	-0.022	-0.008	24.879	-0.037	-0.037	0.000	0.000	0.000	0.000
100	A	98	ASN	0	-0.044	-0.013	22.411	0.050	0.050	0.000	0.000	0.000	0.000
101	A	99	ILE	0	0.010	0.008	21.499	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	100	GLY	0	-0.003	-0.011	20.002	0.052	0.052	0.000	0.000	0.000	0.000
103	A	101	ASP	-1	-0.912	-0.954	15.663	0.018	0.018	0.000	0.000	0.000	0.000
104	A	102	ILE	0	-0.100	-0.043	13.124	0.080	0.080	0.000	0.000	0.000	0.000
105	A	103	VAL	0	0.005	-0.007	8.047	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.047	-0.018	8.664	-0.049	-0.049	0.000	0.000	0.000	0.000
107	A	105	GLU	-1	-0.918	-0.972	3.701	4.309	4.921	0.025	-0.171	-0.466	0.001
108	A	106	ASP	-1	-0.861	-0.927	1.868	-31.700	-32.685	11.273	-5.461	-4.827	-0.070
109	A	107	GLY	0	-0.022	-0.005	4.628	1.360	1.448	-0.001	-0.018	-0.069	0.000
110	A	108	ASP	-1	-0.810	-0.879	7.938	-0.140	-0.140	0.000	0.000	0.000	0.000
111	A	109	ILE	0	-0.038	-0.032	9.209	-0.212	-0.212	0.000	0.000	0.000	0.000
112	A	110	PHE	0	0.012	0.007	7.947	0.301	0.301	0.000	0.000	0.000	0.000
113	A	111	GLY	0	0.067	0.021	12.887	0.083	0.083	0.000	0.000	0.000	0.000
114	A	112	ASP	-1	-0.907	-0.960	15.805	0.223	0.223	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.007	-0.005	18.938	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	114	VAL	0	0.079	0.042	15.342	-0.046	-0.046	0.000	0.000	0.000	0.000
117	A	115	ASN	0	-0.011	-0.008	18.747	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	116	VAL	0	-0.032	-0.016	21.011	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	117	ALA	0	0.019	0.017	21.262	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	118	ALA	0	0.063	0.025	21.323	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.833	0.925	23.349	0.034	0.034	0.000	0.000	0.000	0.000
122	A	120	LEU	0	0.009	-0.017	26.403	0.008	0.008	0.000	0.000	0.000	0.000
123	A	121	GLU	-1	-0.743	-0.850	25.518	-0.165	-0.165	0.000	0.000	0.000	0.000
124	A	122	ALA	0	-0.005	0.002	27.440	0.010	0.010	0.000	0.000	0.000	0.000
125	A	123	ILE	0	-0.138	-0.077	29.250	0.022	0.022	0.000	0.000	0.000	0.000
126	A	124	SER	0	0.006	0.014	31.386	0.003	0.003	0.000	0.000	0.000	0.000
127	A	125	GLU	-1	-0.907	-0.935	33.067	-0.084	-0.084	0.000	0.000	0.000	0.000
128	A	126	PRO	0	-0.033	-0.045	35.348	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	127	GLY	0	-0.010	-0.004	35.138	0.007	0.007	0.000	0.000	0.000	0.000
130	A	128	ALA	0	-0.011	0.016	35.462	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	129	ILE	0	0.000	0.009	30.244	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	130	CYS	0	-0.023	0.023	30.892	0.020	0.020	0.000	0.000	0.000	0.000
133	A	131	VAL	0	-0.006	-0.013	29.028	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	132	SER	0	0.015	-0.018	26.408	0.017	0.017	0.000	0.000	0.000	0.000
135	A	133	ASP	-1	-0.824	-0.916	29.465	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	134	ILE	0	-0.004	0.004	24.983	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	135	VAL	0	0.026	0.010	26.118	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	136	HIS	0	0.024	0.040	28.349	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	137	GLN	0	-0.056	-0.044	30.897	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	138	ILE	0	-0.050	-0.011	25.765	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	139	THR	0	-0.094	-0.079	28.729	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	140	GLN	0	0.029	0.026	31.454	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	141	ASP	-1	-0.886	-0.936	34.856	-0.085	-0.085	0.000	0.000	0.000	0.000
144	A	142	ARG	1	0.798	0.888	31.468	0.123	0.123	0.000	0.000	0.000	0.000
145	A	143	VAL	0	0.004	0.004	33.137	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	144	SER	0	-0.018	-0.013	35.865	0.009	0.009	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.825	-0.893	37.267	-0.149	-0.149	0.000	0.000	0.000	0.000
148	A	146	PRO	0	-0.005	0.002	38.481	0.000	0.000	0.000	0.000	0.000	0.000
149	A	147	PHE	0	0.024	-0.004	33.152	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	148	THR	0	-0.034	-0.012	38.619	0.009	0.009	0.000	0.000	0.000	0.000
151	A	149	ASP	-1	-0.809	-0.873	38.050	-0.019	-0.019	0.000	0.000	0.000	0.000
152	A	150	LEU	0	0.019	0.008	35.314	0.000	0.000	0.000	0.000	0.000	0.000
153	A	151	GLY	0	-0.004	0.011	37.977	0.007	0.007	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.074	-0.046	34.549	0.000	0.000	0.000	0.000	0.000	0.000
155	A	153	GLN	0	0.040	0.021	31.102	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	154	LYS	1	0.826	0.900	29.093	-0.128	-0.128	0.000	0.000	0.000	0.000
157	A	155	VAL	0	0.060	0.026	25.185	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	156	LYS	1	0.948	0.963	23.882	-0.136	-0.136	0.000	0.000	0.000	0.000
159	A	157	ASN	0	0.012	0.003	22.978	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	158	ILE	0	0.059	0.053	21.840	0.030	0.030	0.000	0.000	0.000	0.000
161	A	159	THR	0	-0.004	0.004	25.145	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	160	ARG	1	0.973	0.980	28.091	-0.197	-0.197	0.000	0.000	0.000	0.000
163	A	161	PRO	0	-0.006	0.002	28.959	0.000	0.000	0.000	0.000	0.000	0.000
164	A	162	ILE	0	0.021	0.010	26.575	0.006	0.006	0.000	0.000	0.000	0.000
165	A	163	ARG	1	0.829	0.893	30.519	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	164	VAL	0	-0.034	-0.017	30.852	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	165	TRP	0	-0.001	-0.011	33.125	0.006	0.006	0.000	0.000	0.000	0.000
168	A	166	GLN	0	0.008	-0.033	33.664	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	167	TRP	0	0.040	0.039	35.269	0.004	0.004	0.000	0.000	0.000	0.000
170	A	168	VAL	0	0.005	-0.020	36.539	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	169	PRO	0	0.035	0.025	38.205	0.001	0.001	0.000	0.000	0.000	0.000
172	A	170	ASP	-1	-0.898	-0.945	40.733	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.080	-0.030	43.126	0.009	0.009	0.000	0.000	0.000	0.000

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