FMO DATABASE

FMODB ID: 2N5KR

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	OptH
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	-926275.351879
FMO2-HF: Nuclear repulsion	881459.964424
FMO2-HF: Total energy	-44815.387455
FMO2-MP2: Total energy	-44944.996399

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.
-7.581	-1.36	3.178	-3.545	-5.857	-0.01

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 : 0.011 / q_NPA : 0.006

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

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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	0.873	0.967	2.612	-2.046	2.139	1.436	-2.473	-3.149	-0.005
4	A	4	ILE	0	-0.005	0.000	4.096	0.253	0.382	0.002	-0.029	-0.103	0.000
5	A	5	VAL	0	-0.007	-0.001	7.474	0.261	0.261	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.007	0.008	10.187	-0.017	-0.017	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.023	-0.014	13.460	0.071	0.071	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.053	0.005	16.684	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.006	-0.003	20.043	0.004	0.004	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.009	0.002	23.618	0.017	0.017	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.084	0.049	25.263	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.036	0.005	25.781	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.024	-0.006	27.577	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.028	0.009	30.127	0.001	0.001	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.073	-0.044	27.478	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.858	-0.933	27.180	-0.143	-0.143	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.011	-0.022	23.937	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.026	0.028	21.330	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.048	0.016	21.663	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.015	-0.018	22.127	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.024	-0.001	18.070	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.024	0.009	17.201	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.970	0.998	17.976	0.206	0.206	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.022	-0.010	14.851	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.013	-0.001	13.680	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.004	-0.007	13.473	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.035	0.026	15.030	0.021	0.021	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.041	-0.027	10.578	-0.033	-0.033	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.835	0.895	7.899	-0.340	-0.340	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.985	-0.986	11.175	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.090	-0.024	11.228	0.106	0.106	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.958	-0.980	5.537	-1.906	-1.906	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.023	0.017	8.097	0.051	0.051	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.012	-0.023	4.456	0.263	0.470	-0.001	-0.008	-0.197	0.000
35	A	35	LEU	0	-0.034	-0.002	4.427	0.030	0.342	-0.001	-0.028	-0.284	0.000
36	A	36	ASP	-1	-0.841	-0.922	2.307	-1.873	-0.542	1.743	-0.982	-2.092	-0.005
37	A	37	LEU	0	0.016	0.010	4.208	-0.791	-0.734	-0.001	-0.025	-0.032	0.000
38	A	38	ARG	1	0.866	0.940	4.959	0.482	0.482	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.008	0.001	9.721	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.006	-0.001	13.428	0.063	0.063	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.009	-0.003	15.980	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	MET	0	0.002	-0.010	19.650	0.025	0.025	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.056	-0.080	22.281	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.762	-0.884	26.076	-0.103	-0.103	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.037	0.000	22.431	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.004	-0.009	23.065	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.010	-0.011	24.640	0.014	0.014	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.008	-0.014	23.281	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.024	0.018	23.571	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.008	0.006	24.335	0.016	0.016	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.922	0.951	26.780	-0.059	-0.059	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.011	-0.009	28.841	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.045	-0.034	25.999	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.953	0.969	31.004	0.014	0.014	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.027	-0.002	31.214	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.002	-0.011	34.363	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.970	-0.985	34.922	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.043	0.025	32.558	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.005	0.012	26.989	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.042	-0.003	27.468	0.007	0.007	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.028	0.007	23.388	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.056	0.041	23.357	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.046	0.024	23.430	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.048	-0.017	20.826	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.021	0.012	18.458	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.903	-0.957	18.703	0.066	0.066	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.006	0.005	17.523	0.031	0.031	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.013	-0.017	13.408	0.021	0.021	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.021	-0.008	14.491	0.053	0.053	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.016	0.018	16.238	0.056	0.056	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.048	0.004	12.488	0.077	0.077	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.027	-0.028	11.620	0.059	0.059	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	0.012	10.163	0.073	0.073	0.000	0.000	0.000	0.000
74	A	74	PRO	0	-0.028	-0.020	9.510	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.041	0.020	12.475	-0.102	-0.102	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.858	0.938	14.761	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.022	-0.014	17.077	-0.037	-0.037	0.000	0.000	0.000	0.000
78	A	78	CYS	0	-0.030	-0.010	20.660	0.015	0.015	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.983	0.986	21.889	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	THR	0	0.029	0.020	24.256	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.065	0.005	25.106	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.057	-0.002	24.388	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.849	-0.893	27.437	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.032	-0.002	30.057	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.819	0.889	29.015	0.091	0.091	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.003	0.023	32.244	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.012	-0.016	27.271	0.004	0.004	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.055	-0.061	27.446	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.003	0.001	28.123	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.024	0.013	30.098	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	PRO	0	0.005	-0.009	28.789	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.002	0.003	23.957	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.048	-0.010	22.612	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.847	-0.941	21.670	0.114	0.114	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.008	0.010	18.016	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.086	-0.021	17.878	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.887	-0.949	17.857	0.160	0.160	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.018	0.013	19.681	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.022	0.026	18.026	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.005	-0.029	18.230	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.062	0.031	18.251	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.005	-0.005	17.912	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.867	-0.935	13.727	-0.048	-0.048	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.037	0.020	13.929	-0.050	-0.050	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.038	-0.013	14.441	-0.081	-0.081	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.008	-0.021	11.872	0.061	0.061	0.000	0.000	0.000	0.000
107	A	107	TRP	0	-0.004	-0.002	9.739	-0.117	-0.117	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.029	-0.026	9.860	-0.152	-0.152	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.016	-0.011	12.099	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.089	-0.027	7.713	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.014	0.001	6.794	-0.226	-0.226	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.833	-0.901	5.538	-3.982	-3.982	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.873	0.921	8.534	2.277	2.277	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.004	9.978	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.029	0.005	12.322	0.062	0.062	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.000	-0.015	15.012	0.034	0.034	0.000	0.000	0.000	0.000
117	A	117	PHE	0	-0.006	0.024	17.045	0.037	0.037	0.000	0.000	0.000	0.000

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