FMO DATABASE

FMODB ID: ZVG2N

Calculation Name: 1JX7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JX7

Chain ID: A

ChEMBL ID:

UniProt ID: P0AB52

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	117
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-925376.877081
FMO2-HF: Nuclear repulsion	880559.940948
FMO2-HF: Total energy	-44816.936133
FMO2-MP2: Total energy	-44946.325928

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.
-8.156	-2.093	3.515	-3.551	-6.026	-0.012

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 : -0.007 / q_NPA : -0.002

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	LYS	1	0.851	0.917	2.370	-2.476	1.880	2.195	-2.891	-3.660	-0.011
4	A	4	ILE	0	-0.021	-0.011	4.249	0.288	0.405	0.000	-0.031	-0.086	0.000
5	A	5	VAL	0	0.012	0.010	7.804	0.264	0.264	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.016	-0.002	10.354	-0.024	-0.024	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.000	-0.002	13.684	0.067	0.067	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.020	0.024	16.898	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.040	-0.001	20.316	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.042	0.029	23.812	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.065	0.021	25.753	0.002	0.002	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.036	0.023	26.136	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.028	-0.011	27.939	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.019	-0.005	30.637	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.078	-0.059	27.729	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.730	-0.860	27.236	-0.161	-0.161	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.008	0.006	23.949	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.019	0.030	21.236	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.037	0.016	21.806	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.040	-0.037	21.954	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.014	-0.020	18.302	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.004	-0.002	17.163	-0.034	-0.034	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.858	0.921	17.916	0.190	0.190	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.008	-0.008	15.212	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.002	0.000	13.601	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.009	-0.005	13.410	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.058	0.038	14.695	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.036	-0.027	10.653	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.789	0.896	7.360	-0.369	-0.369	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.950	-0.977	11.370	-0.029	-0.029	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.080	-0.029	11.667	0.097	0.097	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.868	-0.940	5.680	-2.206	-2.206	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.017	-0.001	8.398	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.058	-0.033	4.770	0.020	0.171	-0.001	-0.013	-0.137	0.000
35	A	35	LEU	0	-0.004	0.021	3.999	-0.274	0.182	0.001	-0.063	-0.394	0.000
36	A	36	ASP	-1	-0.813	-0.908	2.467	-0.857	0.052	1.320	-0.527	-1.702	-0.001
37	A	37	LEU	0	0.017	0.018	4.200	-0.756	-0.682	0.000	-0.026	-0.047	0.000
38	A	38	ARG	1	0.839	0.916	5.232	0.434	0.434	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.033	0.017	9.983	-0.095	-0.095	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.001	-0.010	13.788	0.060	0.060	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.018	0.002	16.289	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.007	-0.017	20.013	0.024	0.024	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.008	-0.031	22.745	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.778	-0.870	26.539	-0.094	-0.094	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.006	0.028	22.599	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.010	-0.006	23.142	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.032	-0.038	24.578	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.009	0.005	23.171	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.035	0.014	23.378	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.029	0.001	24.237	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.836	0.912	25.818	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.021	-0.015	28.536	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.031	-0.003	26.096	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.947	0.976	30.869	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.004	0.006	31.474	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.025	-0.016	34.605	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.896	-0.942	34.500	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.018	-0.006	32.915	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.010	-0.008	27.470	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.011	-0.024	27.597	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.029	0.010	23.390	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.025	0.010	23.326	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.011	0.014	23.362	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.028	-0.011	20.852	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.031	0.013	18.796	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.850	-0.898	18.828	0.068	0.068	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.000	-0.004	17.996	0.031	0.031	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.001	0.007	13.952	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.033	-0.037	14.734	0.058	0.058	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.009	0.003	16.219	0.061	0.061	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.036	-0.020	12.543	0.061	0.061	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.039	-0.022	11.673	0.063	0.063	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.001	0.016	10.493	0.067	0.067	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.013	-0.005	9.580	-0.041	-0.041	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.025	0.010	12.636	-0.105	-0.105	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.763	0.877	14.859	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.004	0.009	17.391	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.008	-0.014	21.010	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.904	0.929	22.151	0.022	0.022	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.010	0.002	24.482	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.052	-0.015	25.392	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.044	0.005	24.720	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.808	-0.851	27.523	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.028	-0.012	30.225	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.796	0.869	29.246	0.085	0.085	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.009	0.017	32.454	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.010	-0.006	27.292	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.057	-0.065	27.484	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.013	-0.001	28.411	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.004	0.020	29.976	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.005	-0.020	28.699	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.015	0.019	23.747	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.022	-0.015	22.019	0.016	0.016	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.832	-0.901	22.299	0.111	0.111	0.000	0.000	0.000	0.000
95	A	95	GLY	0	0.020	0.019	18.280	0.018	0.018	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.070	-0.032	17.520	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.841	-0.896	17.181	0.159	0.159	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.018	-0.008	19.844	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.063	0.034	18.107	0.023	0.023	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.031	-0.025	18.149	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.068	0.024	18.308	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.002	-0.001	18.221	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.800	-0.905	13.894	-0.061	-0.061	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.027	0.022	13.978	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.019	-0.012	14.630	-0.079	-0.079	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.018	0.000	11.786	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.010	-0.017	9.854	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.019	-0.020	10.058	-0.167	-0.167	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.048	-0.019	12.251	-0.092	-0.092	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.056	-0.028	7.836	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.006	0.006	6.742	-0.255	-0.255	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.817	-0.893	5.957	-4.061	-4.061	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.846	0.910	8.855	2.237	2.237	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.029	0.008	10.263	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.005	0.002	12.593	0.064	0.064	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.009	-0.004	15.353	0.045	0.045	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.026	-0.015	16.848	0.067	0.067	0.000	0.000	0.000	0.000

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