FMO DATABASE

FMODB ID: JL459

Calculation Name: 1J0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J0W

Chain ID: A

ChEMBL ID:

UniProt ID: Q9P104

Base Structure: X-ray

Registration Date: 2023-06-22

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	99
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-776637.132409
FMO2-HF: Nuclear repulsion	736075.194691
FMO2-HF: Total energy	-40561.937718
FMO2-MP2: Total energy	-40678.794863

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:9:GLN)

Summations of interaction energy for fragment #1(A:9:GLN)

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.
-39.821	-37.658	17.882	-9.87	-10.174	-0.065

Interaction energy analysis for fragmet #1(A:9:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.010

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	11	GLU	-1	-0.811	-0.876	3.586	-6.979	-4.561	0.108	-1.443	-1.084	0.011
4	A	12	ARG	1	0.789	0.876	6.442	-0.660	-0.660	0.000	0.000	0.000	0.000
5	A	13	PHE	0	0.019	0.004	2.109	-0.247	0.871	1.772	-0.811	-2.078	0.004
6	A	14	ASN	0	0.007	0.007	4.418	1.280	1.359	-0.001	-0.002	-0.075	0.000
7	A	15	VAL	0	-0.044	-0.019	6.499	-0.910	-0.910	0.000	0.000	0.000	0.000
8	A	16	TYR	0	0.021	0.014	9.478	0.351	0.351	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.011	0.010	13.111	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	18	MET	0	0.006	-0.005	15.643	0.062	0.062	0.000	0.000	0.000	0.000
11	A	19	PRO	0	0.014	-0.006	18.699	0.016	0.016	0.000	0.000	0.000	0.000
12	A	20	SER	0	0.010	0.005	21.694	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	21	PRO	0	-0.004	-0.006	23.648	0.015	0.015	0.000	0.000	0.000	0.000
14	A	22	ASN	0	-0.083	-0.050	24.798	0.014	0.014	0.000	0.000	0.000	0.000
15	A	23	LEU	0	-0.024	-0.013	19.827	0.012	0.012	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.930	-0.945	23.733	-0.291	-0.291	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.022	-0.014	19.119	0.010	0.010	0.000	0.000	0.000	0.000
18	A	26	HIS	0	-0.042	-0.026	18.657	0.003	0.003	0.000	0.000	0.000	0.000
19	A	27	GLY	0	0.024	0.012	16.876	0.059	0.059	0.000	0.000	0.000	0.000
20	A	28	GLU	-1	-0.956	-0.982	12.214	-0.748	-0.748	0.000	0.000	0.000	0.000
21	A	29	CYS	0	-0.053	-0.029	11.642	0.129	0.129	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.034	0.010	8.742	-0.342	-0.342	0.000	0.000	0.000	0.000
23	A	31	LEU	0	0.008	0.010	8.834	0.281	0.281	0.000	0.000	0.000	0.000
24	A	32	GLN	0	-0.043	-0.031	8.487	-0.156	-0.156	0.000	0.000	0.000	0.000
25	A	33	ILE	0	0.016	0.006	7.274	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	34	THR	0	-0.029	-0.018	10.298	0.056	0.056	0.000	0.000	0.000	0.000
27	A	35	TYR	0	-0.037	-0.058	13.151	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.813	-0.877	15.104	-0.176	-0.176	0.000	0.000	0.000	0.000
29	A	37	TYR	0	-0.077	-0.052	15.954	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	38	ILE	0	0.045	0.040	12.760	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	39	CYS	0	-0.071	-0.023	13.625	0.135	0.135	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.027	0.024	12.988	-0.178	-0.178	0.000	0.000	0.000	0.000
33	A	41	TRP	0	-0.021	-0.020	12.418	0.207	0.207	0.000	0.000	0.000	0.000
34	A	42	ASP	-1	-0.759	-0.885	13.374	-0.398	-0.398	0.000	0.000	0.000	0.000
35	A	43	VAL	0	-0.006	-0.004	10.725	0.040	0.040	0.000	0.000	0.000	0.000
36	A	44	GLN	0	0.031	0.025	13.429	0.150	0.150	0.000	0.000	0.000	0.000
37	A	45	ASN	0	-0.035	-0.020	16.795	0.122	0.122	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.039	0.032	12.890	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.881	0.935	14.899	-0.119	-0.119	0.000	0.000	0.000	0.000
40	A	48	VAL	0	0.004	0.003	17.957	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	49	LYS	1	0.879	0.945	17.046	0.172	0.172	0.000	0.000	0.000	0.000
42	A	50	LEU	0	-0.014	-0.012	15.961	0.025	0.025	0.000	0.000	0.000	0.000
43	A	51	ILE	0	0.044	0.029	17.796	0.010	0.010	0.000	0.000	0.000	0.000
44	A	52	SER	0	-0.037	-0.048	17.684	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	53	TRP	0	0.001	-0.008	16.522	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	54	PRO	0	0.035	0.026	17.797	-0.039	-0.039	0.000	0.000	0.000	0.000
47	A	55	LEU	0	0.018	-0.008	13.389	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	56	SER	0	0.016	0.008	17.557	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.037	-0.007	20.821	0.023	0.023	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.036	-0.012	15.949	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	59	ARG	1	0.831	0.913	20.178	0.331	0.331	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.904	0.948	19.810	0.384	0.384	0.000	0.000	0.000	0.000
53	A	61	TYR	0	0.036	-0.008	13.694	-0.042	-0.042	0.000	0.000	0.000	0.000
54	A	62	GLY	0	-0.021	-0.006	14.977	0.079	0.079	0.000	0.000	0.000	0.000
55	A	63	ARG	1	0.765	0.878	10.719	0.590	0.590	0.000	0.000	0.000	0.000
56	A	64	ASP	-1	-0.743	-0.856	12.478	-0.927	-0.927	0.000	0.000	0.000	0.000
57	A	65	THR	0	-0.076	-0.051	10.904	-0.272	-0.272	0.000	0.000	0.000	0.000
58	A	66	THR	0	-0.091	-0.047	10.357	-0.267	-0.267	0.000	0.000	0.000	0.000
59	A	67	TRP	0	0.041	0.018	11.718	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	68	PHE	0	0.029	0.002	10.285	-0.105	-0.105	0.000	0.000	0.000	0.000
61	A	69	THR	0	-0.048	-0.019	12.318	0.134	0.134	0.000	0.000	0.000	0.000
62	A	70	PHE	0	0.054	0.009	14.375	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	71	GLU	-1	-0.909	-0.950	17.790	-0.388	-0.388	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.025	0.016	21.017	0.006	0.006	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.038	0.008	22.253	0.024	0.024	0.000	0.000	0.000	0.000
66	A	74	ARG	1	0.823	0.865	25.401	0.216	0.216	0.000	0.000	0.000	0.000
67	A	75	MET	0	-0.013	0.007	26.221	0.010	0.010	0.000	0.000	0.000	0.000
68	A	76	CYS	0	-0.031	-0.004	23.040	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	77	GLU	-1	-0.856	-0.925	23.785	-0.249	-0.249	0.000	0.000	0.000	0.000
70	A	78	THR	0	0.001	0.008	22.466	0.000	0.000	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.017	0.016	25.566	0.008	0.008	0.000	0.000	0.000	0.000
72	A	80	GLU	-1	-0.827	-0.884	25.800	-0.284	-0.284	0.000	0.000	0.000	0.000
73	A	81	GLY	0	0.042	0.027	25.045	0.015	0.015	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.030	-0.009	20.922	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	83	PHE	0	0.005	0.009	18.006	0.011	0.011	0.000	0.000	0.000	0.000
76	A	84	ILE	0	0.022	-0.001	16.423	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	85	PHE	0	0.029	0.011	11.803	0.033	0.033	0.000	0.000	0.000	0.000
78	A	86	GLN	0	-0.014	0.005	12.151	-0.177	-0.177	0.000	0.000	0.000	0.000
79	A	87	THR	0	-0.019	-0.036	6.457	-0.551	-0.551	0.000	0.000	0.000	0.000
80	A	88	ARG	1	0.971	0.981	5.238	2.832	2.832	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.841	-0.903	1.767	-36.388	-38.193	14.336	-6.913	-5.618	-0.081
82	A	90	GLY	0	0.040	0.030	4.835	1.182	1.243	-0.001	-0.012	-0.047	0.000
83	A	91	GLU	-1	-0.783	-0.875	6.940	-0.240	-0.240	0.000	0.000	0.000	0.000
84	A	92	ALA	0	0.016	0.013	2.104	0.367	0.587	1.669	-0.680	-1.210	0.001
85	A	93	ILE	0	0.007	0.008	4.172	-0.153	-0.081	-0.001	-0.009	-0.062	0.000
86	A	94	TYR	0	0.013	0.006	6.603	0.470	0.470	0.000	0.000	0.000	0.000
87	A	95	GLN	0	-0.050	-0.041	6.286	0.192	0.192	0.000	0.000	0.000	0.000
88	A	96	LYS	1	0.823	0.903	4.801	1.290	1.290	0.000	0.000	0.000	0.000
89	A	97	VAL	0	0.002	0.001	7.494	0.205	0.205	0.000	0.000	0.000	0.000
90	A	98	HIS	0	0.023	0.028	10.833	0.089	0.089	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.019	-0.007	10.016	0.099	0.099	0.000	0.000	0.000	0.000
92	A	100	ALA	0	0.024	0.010	11.342	0.068	0.068	0.000	0.000	0.000	0.000
93	A	101	ALA	0	-0.004	-0.005	13.043	0.062	0.062	0.000	0.000	0.000	0.000
94	A	102	LEU	0	-0.044	-0.030	15.334	0.049	0.049	0.000	0.000	0.000	0.000
95	A	103	ALA	0	-0.044	-0.008	15.130	0.037	0.037	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.004	-0.002	16.991	0.028	0.028	0.000	0.000	0.000	0.000
97	A	105	ALA	0	-0.073	-0.026	18.972	0.015	0.015	0.000	0.000	0.000	0.000
98	A	106	GLU	-1	-0.889	-0.912	21.171	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.057	-0.026	23.166	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:9:GLN)