FMO DATABASE

FMODB ID: 2246R

Calculation Name: 1J7G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J7G

Chain ID: A

ChEMBL ID:

UniProt ID: P44814

Base Structure: X-ray

Registration Date: 2023-03-13

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	144
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1293994.145396
FMO2-HF: Nuclear repulsion	1238556.562883
FMO2-HF: Total energy	-55437.582514
FMO2-MP2: Total energy	-55599.946955

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.
-37.748	-27.571	38.646	-16.462	-32.358	-0.112

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 : -0.046 / q_NPA : -0.015

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	0.020	0.017	3.565	-0.820	1.288	-0.011	-1.004	-1.093	0.001
4	A	4	LEU	0	-0.041	-0.013	5.443	0.090	0.090	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.021	-0.018	8.938	0.155	0.155	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.027	0.017	11.295	-0.098	-0.098	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.875	0.941	14.940	-0.142	-0.142	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.025	-0.011	17.269	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.020	0.007	19.660	0.030	0.030	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.028	-0.017	21.789	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.017	-0.016	18.127	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.842	0.895	19.835	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.020	0.008	15.934	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.787	-0.838	19.246	0.090	0.090	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.036	0.001	19.778	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.929	0.955	22.580	0.066	0.066	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.012	0.009	25.922	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.928	-0.945	26.060	0.066	0.066	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.078	-0.069	22.782	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.035	-0.018	18.317	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.037	0.031	18.785	0.037	0.037	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.910	0.939	19.843	-0.227	-0.227	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.021	0.010	16.537	0.031	0.031	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.006	0.007	20.452	-0.049	-0.049	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.900	0.931	20.835	-0.297	-0.297	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.040	0.012	17.908	0.041	0.041	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.016	12.698	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.022	0.035	12.927	0.063	0.063	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.030	-0.040	7.180	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.006	0.011	8.866	0.057	0.057	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.002	-0.013	2.875	-1.721	-0.700	0.533	-0.265	-1.289	0.000
32	A	32	GLY	0	0.003	0.008	3.994	0.070	0.320	-0.001	-0.057	-0.192	0.000
33	A	33	VAL	0	-0.030	-0.004	2.253	-5.492	-2.917	3.886	-2.421	-4.040	-0.016
34	A	34	GLU	-1	-0.894	-0.973	2.332	-12.112	-9.054	1.844	-2.104	-2.798	-0.029
35	A	35	LYS	1	0.867	0.926	4.602	1.747	1.852	-0.001	-0.004	-0.099	0.000
36	A	36	GLU	-1	-0.902	-0.963	5.550	-1.973	-1.973	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.776	-0.858	1.860	-18.756	-21.794	17.934	-6.631	-8.265	-0.072
38	A	38	ASN	0	-0.004	-0.017	3.404	0.554	0.982	0.008	-0.133	-0.302	0.000
39	A	39	ARG	1	0.915	0.928	3.564	-0.637	-0.174	0.031	-0.184	-0.309	-0.001
40	A	40	GLU	-1	-0.841	-0.896	5.373	1.172	1.240	-0.001	-0.001	-0.065	0.000
41	A	41	LYS	1	0.832	0.909	2.953	1.543	3.434	0.267	-0.663	-1.495	0.002
42	A	42	ALA	0	0.024	0.011	2.113	1.044	1.669	3.565	-1.642	-2.548	0.004
43	A	43	ASP	-1	-0.797	-0.884	3.600	2.823	1.636	0.044	1.534	-0.391	0.000
44	A	44	LYS	1	0.898	0.942	6.473	-1.758	-1.758	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.010	-0.007	2.223	-1.973	-1.689	3.191	-0.720	-2.756	-0.001
46	A	46	ALA	0	0.042	0.015	5.346	-1.162	-1.098	-0.001	-0.006	-0.056	0.000
47	A	47	GLU	-1	-0.911	-0.939	7.541	0.744	0.744	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.874	0.935	7.406	-1.692	-1.692	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.004	-0.009	7.301	-0.406	-0.406	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.014	10.229	-0.281	-0.281	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.080	-0.053	12.920	-0.335	-0.335	0.000	0.000	0.000	0.000
52	A	52	TYR	0	0.008	0.015	12.328	-0.114	-0.114	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.854	0.930	14.611	-0.561	-0.561	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.026	-0.004	14.863	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.020	-0.006	17.034	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.017	-0.022	21.218	0.009	0.009	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.794	-0.878	24.948	0.224	0.224	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.966	-0.991	27.215	0.179	0.179	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.098	-0.064	30.031	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.887	-0.915	27.971	0.136	0.136	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.922	0.970	27.070	-0.162	-0.162	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.058	-0.005	20.423	0.019	0.019	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.018	-0.039	22.359	0.021	0.021	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.016	0.008	21.889	0.027	0.027	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.011	0.024	16.818	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.059	0.005	14.552	-0.054	-0.054	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.008	-0.012	16.469	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.006	0.004	19.187	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.043	-0.004	20.685	-0.044	-0.044	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.054	-0.020	22.093	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.012	0.014	19.617	-0.036	-0.036	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.832	-0.924	17.536	0.436	0.436	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.019	-0.015	10.670	0.021	0.021	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.002	0.023	13.766	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.021	-0.019	8.223	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.035	0.006	9.996	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.008	0.011	8.313	-0.100	-0.100	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.020	0.014	8.063	-0.116	-0.116	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.044	0.014	8.356	-0.311	-0.311	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.063	-0.050	9.245	-0.263	-0.263	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.020	0.005	6.533	0.062	0.062	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.049	0.026	5.620	-0.190	-0.190	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.054	-0.022	7.204	0.139	0.139	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.911	-0.950	10.585	-1.222	-1.222	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.015	-0.024	12.556	0.071	0.071	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.029	0.003	13.798	0.162	0.162	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.954	0.976	17.203	0.535	0.535	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.002	0.008	20.019	-0.023	-0.023	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.042	0.008	21.785	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.937	0.971	19.928	0.422	0.422	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.022	0.032	14.985	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.008	0.000	15.094	0.029	0.029	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.082	0.009	11.224	-0.088	-0.088	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.000	0.016	11.884	-0.161	-0.161	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.904	0.951	7.043	2.255	2.255	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.028	0.031	7.213	-0.725	-0.725	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.020	0.007	6.167	0.373	0.373	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.031	-0.002	8.279	0.280	0.280	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.060	0.009	9.434	-0.084	-0.084	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.003	0.001	10.511	0.085	0.085	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.060	0.027	5.317	0.143	0.143	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.022	0.000	5.568	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.015	0.001	6.495	0.549	0.549	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.878	-0.920	7.556	0.084	0.084	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.008	-0.012	2.197	-0.142	-0.330	2.601	-0.487	-1.926	-0.004
106	A	106	TYR	0	0.004	0.011	4.136	1.514	1.864	0.003	-0.063	-0.289	0.000
107	A	107	GLU	-1	-0.885	-0.959	6.306	0.999	0.999	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.109	-0.075	4.592	-0.156	-0.079	-0.001	-0.004	-0.072	0.000
109	A	109	PHE	0	0.031	0.004	3.614	-1.065	-0.095	0.230	-0.297	-0.903	0.000
110	A	110	ILE	0	0.030	0.003	6.041	-0.377	-0.377	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.008	-0.003	9.397	-0.179	-0.179	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.865	0.937	8.049	-2.088	-2.088	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.097	-0.033	9.383	-0.253	-0.253	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.033	0.017	10.958	-0.217	-0.217	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.942	-0.961	12.433	1.018	1.018	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.780	0.880	14.649	-1.016	-1.016	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.017	0.012	15.077	-0.077	-0.077	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.015	0.025	16.024	0.058	0.058	0.000	0.000	0.000	0.000
119	A	119	VAL	0	-0.005	-0.017	12.519	0.041	0.041	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.020	0.018	15.274	-0.071	-0.071	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.024	-0.024	12.449	0.105	0.105	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.014	0.017	13.508	-0.093	-0.093	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.014	-0.022	15.264	0.062	0.062	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.034	0.005	9.136	-0.082	-0.082	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.067	-0.035	13.244	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.027	0.027	15.170	0.005	0.005	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.932	-0.962	17.041	-0.154	-0.154	0.000	0.000	0.000	0.000
128	A	128	MET	0	-0.012	0.016	13.663	0.077	0.077	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.047	-0.020	18.995	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.003	-0.013	15.410	0.034	0.034	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.014	0.006	18.685	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.002	-0.011	16.937	0.037	0.037	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.012	0.008	20.692	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.011	-0.012	17.862	0.054	0.054	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.871	-0.935	20.702	0.139	0.139	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.038	0.038	22.275	0.021	0.021	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.046	-0.026	20.495	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.009	-0.022	17.631	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.006	-0.015	14.272	0.040	0.040	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	0.003	13.018	-0.022	-0.022	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.057	0.031	7.007	0.118	0.118	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.033	-0.010	7.707	0.143	0.143	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.018	0.001	4.051	-0.571	-0.288	-0.001	-0.073	-0.210	0.000
144	A	144	VAL	0	0.024	0.025	2.417	2.651	2.621	4.526	-1.237	-3.260	0.004

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