FMO DATABASE

FMODB ID: LJVY9

Calculation Name: 3MJZ-J-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MJZ

Chain ID: J

ChEMBL ID:

UniProt ID: F2Z288

Base Structure: X-ray

Registration Date: 2023-03-14

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1041885.279621
FMO2-HF: Nuclear repulsion	993302.134629
FMO2-HF: Total energy	-48583.144992
FMO2-MP2: Total energy	-48729.046703

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(J:1:PRO)

Summations of interaction energy for fragment #1(J:1:PRO)

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.
-23.737	-9.431	11.781	-9.621	-16.464	-0.036

Interaction energy analysis for fragmet #1(J:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.008

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	J	3	ILE	0	-0.019	-0.012	2.387	-0.721	2.032	0.951	-1.301	-2.403	0.005
4	J	4	ARG	1	0.929	0.973	4.922	0.405	0.440	-0.001	-0.005	-0.029	0.000
5	J	5	ILE	0	-0.002	-0.003	7.866	0.143	0.143	0.000	0.000	0.000	0.000
6	J	6	ASP	-1	-0.799	-0.875	10.986	-0.378	-0.378	0.000	0.000	0.000	0.000
7	J	7	LEU	0	0.001	-0.006	14.372	0.055	0.055	0.000	0.000	0.000	0.000
8	J	8	THR	0	0.016	-0.019	17.152	-0.013	-0.013	0.000	0.000	0.000	0.000
9	J	9	SER	0	-0.074	-0.064	20.910	-0.019	-0.019	0.000	0.000	0.000	0.000
10	J	10	ASP	-1	-0.815	-0.862	23.166	-0.143	-0.143	0.000	0.000	0.000	0.000
11	J	11	ARG	1	0.879	0.950	19.148	0.138	0.138	0.000	0.000	0.000	0.000
12	J	12	SER	0	0.042	0.023	22.122	-0.030	-0.030	0.000	0.000	0.000	0.000
13	J	13	ARG	1	0.973	0.966	20.359	0.317	0.317	0.000	0.000	0.000	0.000
14	J	14	GLU	-1	-0.823	-0.902	19.018	-0.366	-0.366	0.000	0.000	0.000	0.000
15	J	15	GLN	0	-0.018	-0.013	18.567	-0.026	-0.026	0.000	0.000	0.000	0.000
16	J	16	ARG	1	0.870	0.925	16.605	0.272	0.272	0.000	0.000	0.000	0.000
17	J	17	ARG	1	0.786	0.883	14.599	0.375	0.375	0.000	0.000	0.000	0.000
18	J	18	ALA	0	0.020	0.006	13.845	-0.057	-0.057	0.000	0.000	0.000	0.000
19	J	19	ILE	0	-0.006	-0.004	13.114	0.003	0.003	0.000	0.000	0.000	0.000
20	J	20	ALA	0	0.015	0.004	10.421	-0.011	-0.011	0.000	0.000	0.000	0.000
21	J	21	ASP	-1	-0.769	-0.856	9.299	-0.794	-0.794	0.000	0.000	0.000	0.000
22	J	22	ALA	0	0.046	0.030	10.186	-0.025	-0.025	0.000	0.000	0.000	0.000
23	J	23	VAL	0	-0.027	-0.023	6.800	0.070	0.070	0.000	0.000	0.000	0.000
24	J	24	HIS	0	-0.039	-0.018	5.198	-0.168	-0.168	0.000	0.000	0.000	0.000
25	J	25	ASP	-1	-0.887	-0.956	6.744	-0.385	-0.385	0.000	0.000	0.000	0.000
26	J	26	ALA	0	0.004	0.008	9.521	0.113	0.113	0.000	0.000	0.000	0.000
27	J	27	LEU	0	0.004	-0.003	2.556	-0.228	0.070	1.234	-0.227	-1.305	-0.001
28	J	28	VAL	0	-0.054	-0.024	5.818	0.324	0.324	0.000	0.000	0.000	0.000
29	J	29	GLU	-1	-0.895	-0.936	7.020	0.432	0.432	0.000	0.000	0.000	0.000
30	J	30	VAL	0	-0.029	-0.015	8.346	0.091	0.091	0.000	0.000	0.000	0.000
31	J	31	LEU	0	-0.062	-0.046	3.641	-0.038	0.196	0.003	-0.034	-0.204	0.000
32	J	32	ALA	0	0.004	0.018	7.010	0.219	0.219	0.000	0.000	0.000	0.000
33	J	33	ILE	0	-0.017	0.011	2.268	-0.968	-0.407	2.296	-0.593	-2.264	0.003
34	J	34	PRO	0	0.026	-0.001	4.831	-0.307	-0.307	0.000	0.000	0.000	0.000
35	J	35	ALA	0	0.046	0.018	5.948	-0.488	-0.488	0.000	0.000	0.000	0.000
36	J	36	ARG	1	0.912	0.947	7.914	0.740	0.740	0.000	0.000	0.000	0.000
37	J	37	ASP	-1	-0.866	-0.932	2.810	-7.968	-5.578	1.067	-1.531	-1.925	-0.017
38	J	38	ARG	1	0.794	0.883	2.941	-1.670	-0.301	0.318	-0.717	-0.969	-0.007
39	J	39	PHE	0	-0.007	0.006	3.174	1.143	1.852	0.017	-0.140	-0.586	0.000
40	J	40	GLN	0	0.005	-0.004	5.320	-0.290	-0.290	0.000	0.000	0.000	0.000
41	J	41	ILE	0	-0.037	-0.010	7.784	0.227	0.227	0.000	0.000	0.000	0.000
42	J	42	LEU	0	-0.001	-0.009	10.656	0.065	0.065	0.000	0.000	0.000	0.000
43	J	43	THR	0	-0.049	-0.029	13.253	0.011	0.011	0.000	0.000	0.000	0.000
44	J	44	ALA	0	-0.061	-0.035	15.835	0.019	0.019	0.000	0.000	0.000	0.000
45	J	45	HIS	0	-0.035	-0.017	16.625	0.017	0.017	0.000	0.000	0.000	0.000
46	J	46	ASP	-1	-0.807	-0.882	21.419	-0.143	-0.143	0.000	0.000	0.000	0.000
47	J	47	PRO	0	-0.018	-0.028	23.965	0.005	0.005	0.000	0.000	0.000	0.000
48	J	48	SER	0	-0.087	-0.056	25.026	0.012	0.012	0.000	0.000	0.000	0.000
49	J	49	ASP	-1	-0.892	-0.923	23.481	-0.098	-0.098	0.000	0.000	0.000	0.000
50	J	50	ILE	0	-0.077	-0.033	18.287	0.002	0.002	0.000	0.000	0.000	0.000
51	J	51	ILE	0	0.003	0.008	21.788	0.009	0.009	0.000	0.000	0.000	0.000
52	J	52	ALA	0	-0.023	-0.012	20.155	0.009	0.009	0.000	0.000	0.000	0.000
53	J	53	GLU	-1	-0.920	-0.960	22.094	0.027	0.027	0.000	0.000	0.000	0.000
54	J	54	ASP	-1	-0.811	-0.902	22.686	0.077	0.077	0.000	0.000	0.000	0.000
55	J	55	ALA	0	-0.040	-0.024	22.870	0.015	0.015	0.000	0.000	0.000	0.000
56	J	56	GLY	0	0.005	0.004	24.947	0.009	0.009	0.000	0.000	0.000	0.000
57	J	57	LEU	0	-0.080	-0.040	24.037	0.003	0.003	0.000	0.000	0.000	0.000
58	J	58	GLY	0	-0.029	0.002	27.272	0.000	0.000	0.000	0.000	0.000	0.000
59	J	59	PHE	0	-0.094	-0.052	22.076	-0.005	-0.005	0.000	0.000	0.000	0.000
60	J	60	GLN	0	-0.012	-0.010	27.768	-0.007	-0.007	0.000	0.000	0.000	0.000
61	J	61	ARG	1	0.829	0.884	18.884	-0.044	-0.044	0.000	0.000	0.000	0.000
62	J	62	SER	0	-0.043	-0.040	23.830	-0.002	-0.002	0.000	0.000	0.000	0.000
63	J	63	PRO	0	0.012	-0.007	24.096	-0.001	-0.001	0.000	0.000	0.000	0.000
64	J	64	SER	0	-0.017	-0.017	22.729	-0.001	-0.001	0.000	0.000	0.000	0.000
65	J	65	VAL	0	0.015	0.020	18.173	-0.002	-0.002	0.000	0.000	0.000	0.000
66	J	66	VAL	0	-0.021	-0.028	13.768	-0.041	-0.041	0.000	0.000	0.000	0.000
67	J	67	ILE	0	0.002	0.011	12.401	0.051	0.051	0.000	0.000	0.000	0.000
68	J	68	ILE	0	-0.010	-0.004	7.724	-0.105	-0.105	0.000	0.000	0.000	0.000
69	J	69	HIS	0	-0.037	-0.034	8.439	0.033	0.033	0.000	0.000	0.000	0.000
70	J	70	VAL	0	0.004	0.002	2.702	-0.810	-0.329	0.277	-0.187	-0.570	0.001
71	J	71	PHE	0	0.014	0.009	4.559	0.246	0.471	-0.001	-0.046	-0.179	0.000
72	J	72	THR	0	0.008	-0.021	2.109	-6.300	-2.617	4.521	-3.976	-4.228	-0.013
73	J	73	GLN	0	0.007	0.004	3.373	-3.436	-3.215	0.032	0.039	-0.291	0.000
74	J	74	ALA	0	0.000	-0.009	6.233	-0.044	-0.044	0.000	0.000	0.000	0.000
75	J	75	GLY	0	0.009	0.005	9.592	-0.051	-0.051	0.000	0.000	0.000	0.000
76	J	76	ARG	1	0.874	0.942	5.910	-3.249	-3.249	0.000	0.000	0.000	0.000
77	J	77	THR	0	0.011	-0.015	10.005	-0.073	-0.073	0.000	0.000	0.000	0.000
78	J	78	ILE	0	0.021	0.009	12.370	0.084	0.084	0.000	0.000	0.000	0.000
79	J	79	GLU	-1	-0.776	-0.882	14.159	0.581	0.581	0.000	0.000	0.000	0.000
80	J	80	THR	0	-0.068	-0.031	9.255	-0.007	-0.007	0.000	0.000	0.000	0.000
81	J	81	LYS	1	0.835	0.900	9.174	-1.366	-1.366	0.000	0.000	0.000	0.000
82	J	82	GLN	0	0.009	0.001	10.965	-0.077	-0.077	0.000	0.000	0.000	0.000
83	J	83	ARG	1	0.870	0.934	12.124	-0.524	-0.524	0.000	0.000	0.000	0.000
84	J	84	VAL	0	-0.010	0.009	7.399	-0.057	-0.057	0.000	0.000	0.000	0.000
85	J	85	PHE	0	-0.001	-0.013	10.360	-0.103	-0.103	0.000	0.000	0.000	0.000
86	J	86	ALA	0	-0.013	0.019	13.156	-0.077	-0.077	0.000	0.000	0.000	0.000
87	J	87	ALA	0	0.102	0.047	11.316	-0.054	-0.054	0.000	0.000	0.000	0.000
88	J	88	ILE	0	-0.036	-0.009	7.941	-0.093	-0.093	0.000	0.000	0.000	0.000
89	J	89	THR	0	-0.013	-0.022	12.124	-0.083	-0.083	0.000	0.000	0.000	0.000
90	J	90	GLU	-1	-0.954	-0.984	15.630	0.105	0.105	0.000	0.000	0.000	0.000
91	J	91	SER	0	-0.013	-0.020	13.372	-0.034	-0.034	0.000	0.000	0.000	0.000
92	J	92	LEU	0	-0.032	-0.015	12.813	-0.049	-0.049	0.000	0.000	0.000	0.000
93	J	93	ALA	0	0.020	0.022	16.299	-0.014	-0.014	0.000	0.000	0.000	0.000
94	J	94	PRO	0	-0.069	-0.038	18.641	-0.007	-0.007	0.000	0.000	0.000	0.000
95	J	95	ILE	0	-0.033	0.000	15.944	-0.014	-0.014	0.000	0.000	0.000	0.000
96	J	96	GLY	0	0.003	0.011	20.042	-0.015	-0.015	0.000	0.000	0.000	0.000
97	J	97	VAL	0	-0.011	-0.018	16.997	-0.010	-0.010	0.000	0.000	0.000	0.000
98	J	98	ALA	0	0.042	0.042	19.967	0.013	0.013	0.000	0.000	0.000	0.000
99	J	99	GLY	0	0.042	0.001	19.709	0.002	0.002	0.000	0.000	0.000	0.000
100	J	100	SER	0	-0.009	-0.010	20.310	0.017	0.017	0.000	0.000	0.000	0.000
101	J	101	ASP	-1	-0.805	-0.861	20.371	-0.022	-0.022	0.000	0.000	0.000	0.000
102	J	102	VAL	0	0.009	0.014	14.124	-0.023	-0.023	0.000	0.000	0.000	0.000
103	J	103	PHE	0	-0.014	-0.008	14.979	0.036	0.036	0.000	0.000	0.000	0.000
104	J	104	ILE	0	0.012	0.005	9.480	-0.033	-0.033	0.000	0.000	0.000	0.000
105	J	105	ALA	0	0.009	0.019	10.517	0.033	0.033	0.000	0.000	0.000	0.000
106	J	106	ILE	0	0.013	-0.001	6.800	0.057	0.057	0.000	0.000	0.000	0.000
107	J	107	THR	0	-0.044	-0.021	7.565	-0.315	-0.315	0.000	0.000	0.000	0.000
108	J	108	GLU	-1	-0.818	-0.897	6.860	1.990	1.990	0.000	0.000	0.000	0.000
109	J	109	ASN	0	0.007	0.022	6.499	0.195	0.195	0.000	0.000	0.000	0.000
110	J	110	ALA	0	0.047	0.026	8.781	0.367	0.367	0.000	0.000	0.000	0.000
111	J	111	PRO	0	0.024	-0.006	8.340	-0.002	-0.002	0.000	0.000	0.000	0.000
112	J	112	HIS	0	-0.005	-0.010	9.430	-0.161	-0.161	0.000	0.000	0.000	0.000
113	J	113	ASP	-1	-0.897	-0.939	9.190	0.463	0.463	0.000	0.000	0.000	0.000
114	J	114	TRP	0	-0.085	-0.045	2.525	-0.873	0.253	1.069	-0.890	-1.306	-0.007
115	J	115	SER	0	-0.056	-0.048	8.392	0.051	0.051	0.000	0.000	0.000	0.000
116	J	116	PHE	0	-0.031	-0.014	3.885	-0.149	0.004	-0.001	-0.014	-0.138	0.000
117	J	117	GLY	0	0.008	0.001	8.953	-0.061	-0.061	0.000	0.000	0.000	0.000
118	J	118	PHE	0	-0.039	-0.041	12.747	0.085	0.085	0.000	0.000	0.000	0.000
119	J	119	GLY	0	0.010	0.024	15.044	0.053	0.053	0.000	0.000	0.000	0.000
120	J	120	SER	0	-0.069	-0.033	14.422	0.082	0.082	0.000	0.000	0.000	0.000
121	J	121	ALA	0	0.079	0.047	11.804	-0.093	-0.093	0.000	0.000	0.000	0.000
122	J	122	GLN	0	0.028	-0.001	9.427	0.069	0.069	0.000	0.000	0.000	0.000
123	J	123	TYR	0	0.020	0.014	5.189	0.454	0.522	-0.001	0.001	-0.067	0.000
124	J	124	VAL	0	-0.046	-0.019	11.073	0.063	0.063	0.000	0.000	0.000	0.000
125	J	125	THR	0	-0.038	-0.023	14.371	0.005	0.005	0.000	0.000	0.000	0.000
126	J	126	GLY	0	0.003	0.014	14.448	-0.007	-0.007	0.000	0.000	0.000	0.000
127	J	127	GLU	-1	-0.894	-0.912	13.388	-0.325	-0.325	0.000	0.000	0.000	0.000
128	J	128	LEU	0	-0.030	-0.015	6.861	-0.092	-0.092	0.000	0.000	0.000	0.000
129	J	129	ALA	0	0.007	0.003	11.266	0.108	0.108	0.000	0.000	0.000	0.000
130	J	130	ILE	0	0.017	0.006	9.326	0.075	0.075	0.000	0.000	0.000	0.000
131	J	131	PRO	0	-0.045	-0.006	5.919	-0.157	-0.157	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:1:PRO)