FMO DATABASE

FMODB ID: R8NV8

Calculation Name: 2JH2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JH2

Chain ID: A

ChEMBL ID:

UniProt ID: Q0TR53

Base Structure: X-ray

Registration Date: 2023-09-20

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	133
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1055746.596068
FMO2-HF: Nuclear repulsion	1007058.003835
FMO2-HF: Total energy	-48688.592233
FMO2-MP2: Total energy	-48833.715664

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:7:GLU)

Summations of interaction energy for fragment #1(A:7:GLU)

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.
180.989	184.389	0.091	-1.483	-2.007	-0.001

Interaction energy analysis for fragmet #1(A:7:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.980 / q_NPA : -0.993

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	9	THR	0	-0.020	-0.003	3.132	-1.534	0.444	0.035	-0.819	-1.194	0.001
4	A	10	GLY	0	0.099	0.037	5.481	-1.495	-1.495	0.000	0.000	0.000	0.000
5	A	11	SER	0	-0.073	-0.024	9.243	-0.086	-0.086	0.000	0.000	0.000	0.000
6	A	12	VAL	0	0.050	0.026	12.545	-0.299	-0.299	0.000	0.000	0.000	0.000
7	A	13	SER	0	-0.060	-0.015	16.030	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	14	LEU	0	0.018	-0.013	19.147	-0.165	-0.165	0.000	0.000	0.000	0.000
9	A	15	GLU	-1	-0.987	-0.980	22.503	10.383	10.383	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.066	0.025	25.925	-0.184	-0.184	0.000	0.000	0.000	0.000
11	A	17	LEU	0	0.003	-0.006	29.328	0.084	0.084	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.870	-0.939	29.741	10.127	10.127	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.947	-0.984	32.957	7.852	7.852	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.019	0.005	36.074	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	21	GLN	0	0.004	0.014	38.141	-0.088	-0.088	0.000	0.000	0.000	0.000
16	A	22	VAL	0	0.018	0.001	41.107	0.086	0.086	0.000	0.000	0.000	0.000
17	A	23	GLY	0	-0.036	-0.009	42.161	-0.156	-0.156	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.972	-0.995	39.976	7.240	7.240	0.000	0.000	0.000	0.000
19	A	25	ASN	0	-0.045	-0.036	36.751	0.095	0.095	0.000	0.000	0.000	0.000
20	A	26	LEU	0	0.028	0.015	31.507	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.898	-0.940	31.713	8.877	8.877	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.025	-0.009	26.068	0.187	0.187	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.070	0.019	26.339	0.077	0.077	0.000	0.000	0.000	0.000
24	A	30	VAL	0	-0.039	-0.009	20.634	0.374	0.374	0.000	0.000	0.000	0.000
25	A	31	GLY	0	0.072	0.021	20.044	-0.298	-0.298	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.003	0.020	13.803	0.494	0.494	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.933	-0.964	15.183	15.900	15.900	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.958	-1.000	9.881	25.072	25.072	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.002	-0.018	8.859	0.118	0.118	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.001	0.019	5.550	-0.511	-0.511	0.000	0.000	0.000	0.000
31	A	37	ASN	0	-0.086	-0.073	3.163	-1.668	-0.246	0.056	-0.664	-0.813	-0.002
32	A	38	ALA	0	-0.020	-0.012	6.113	0.585	0.585	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.875	-0.927	9.040	18.171	18.171	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.015	0.014	12.681	0.284	0.284	0.000	0.000	0.000	0.000
35	A	41	PHE	0	-0.002	0.006	14.392	-0.791	-0.791	0.000	0.000	0.000	0.000
36	A	42	ALA	0	-0.032	-0.024	16.256	-0.999	-0.999	0.000	0.000	0.000	0.000
37	A	43	TYR	0	-0.006	-0.006	15.861	1.269	1.269	0.000	0.000	0.000	0.000
38	A	44	ASP	-1	-0.810	-0.886	16.952	12.795	12.795	0.000	0.000	0.000	0.000
39	A	45	PHE	0	0.055	0.026	17.350	0.825	0.825	0.000	0.000	0.000	0.000
40	A	46	THR	0	-0.031	-0.028	19.565	-0.718	-0.718	0.000	0.000	0.000	0.000
41	A	47	LEU	0	0.042	0.026	22.136	0.368	0.368	0.000	0.000	0.000	0.000
42	A	48	ASN	0	-0.063	-0.059	22.797	-0.553	-0.553	0.000	0.000	0.000	0.000
43	A	49	TYR	0	-0.001	0.001	26.508	0.041	0.041	0.000	0.000	0.000	0.000
44	A	50	ASP	-1	-0.841	-0.928	29.751	8.501	8.501	0.000	0.000	0.000	0.000
45	A	51	GLU	-1	-0.884	-0.957	32.887	8.585	8.585	0.000	0.000	0.000	0.000
46	A	52	ASN	0	-0.070	-0.021	35.183	-0.381	-0.381	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.036	0.001	35.471	-0.221	-0.221	0.000	0.000	0.000	0.000
48	A	54	PHE	0	-0.009	-0.021	33.043	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	55	GLU	-1	-0.900	-0.944	36.184	7.533	7.533	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.085	-0.042	31.004	0.005	0.005	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.009	0.007	34.510	-0.214	-0.214	0.000	0.000	0.000	0.000
52	A	58	GLU	-1	-0.959	-0.996	33.858	8.069	8.069	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.043	-0.025	28.629	0.208	0.208	0.000	0.000	0.000	0.000
54	A	60	ILE	0	-0.003	0.017	30.399	-0.138	-0.138	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.011	-0.020	28.033	0.263	0.263	0.000	0.000	0.000	0.000
56	A	62	ASP	-1	-0.841	-0.921	27.396	9.809	9.809	0.000	0.000	0.000	0.000
57	A	63	ASP	-1	-0.971	-0.991	29.070	9.727	9.727	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.012	0.030	27.904	-0.192	-0.192	0.000	0.000	0.000	0.000
59	A	65	VAL	0	-0.062	-0.036	23.557	0.224	0.224	0.000	0.000	0.000	0.000
60	A	66	PHE	0	-0.040	-0.028	25.327	-0.521	-0.521	0.000	0.000	0.000	0.000
61	A	67	VAL	0	0.055	0.022	25.121	0.503	0.503	0.000	0.000	0.000	0.000
62	A	68	ASN	0	-0.053	-0.019	26.236	-0.239	-0.239	0.000	0.000	0.000	0.000
63	A	69	ALA	0	0.048	0.034	26.572	0.386	0.386	0.000	0.000	0.000	0.000
64	A	70	LYS	1	0.922	0.950	28.305	-9.751	-9.751	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.965	0.996	28.905	-8.066	-8.066	0.000	0.000	0.000	0.000
66	A	72	ILE	0	-0.123	-0.058	26.840	-0.140	-0.140	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.964	-0.987	30.308	9.308	9.308	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.915	-0.960	32.037	8.247	8.247	0.000	0.000	0.000	0.000
69	A	75	GLY	0	0.078	0.048	31.525	0.064	0.064	0.000	0.000	0.000	0.000
70	A	76	LYS	1	0.917	0.960	24.738	-10.859	-10.859	0.000	0.000	0.000	0.000
71	A	77	VAL	0	-0.005	-0.004	27.210	-0.281	-0.281	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.741	0.872	18.543	-13.248	-13.248	0.000	0.000	0.000	0.000
73	A	79	VAL	0	-0.024	-0.026	23.232	-0.528	-0.528	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.030	-0.008	21.835	0.589	0.589	0.000	0.000	0.000	0.000
75	A	81	VAL	0	0.031	0.009	20.840	-0.518	-0.518	0.000	0.000	0.000	0.000
76	A	82	SER	0	-0.028	-0.013	20.363	0.557	0.557	0.000	0.000	0.000	0.000
77	A	83	SER	0	0.034	-0.004	21.056	-0.724	-0.724	0.000	0.000	0.000	0.000
78	A	84	LEU	0	-0.046	-0.027	22.710	-0.168	-0.168	0.000	0.000	0.000	0.000
79	A	85	THR	0	-0.036	-0.023	25.062	-0.229	-0.229	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.036	-0.005	22.624	-0.171	-0.171	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.941	-0.958	21.636	12.737	12.737	0.000	0.000	0.000	0.000
82	A	88	PRO	0	-0.002	0.009	16.719	-0.106	-0.106	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.041	-0.039	17.509	-0.593	-0.593	0.000	0.000	0.000	0.000
84	A	90	PRO	0	0.015	0.032	17.500	0.906	0.906	0.000	0.000	0.000	0.000
85	A	91	ALA	0	-0.007	-0.008	15.807	0.052	0.052	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.821	0.899	16.814	-16.668	-16.668	0.000	0.000	0.000	0.000
87	A	93	GLU	-1	-0.896	-0.956	20.176	11.583	11.583	0.000	0.000	0.000	0.000
88	A	94	VAL	0	-0.069	-0.001	21.989	0.474	0.474	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.022	0.002	19.113	-0.153	-0.153	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.021	-0.031	23.745	-0.403	-0.403	0.000	0.000	0.000	0.000
91	A	97	LYS	1	0.870	0.939	25.603	-9.280	-9.280	0.000	0.000	0.000	0.000
92	A	98	VAL	0	-0.042	-0.035	26.564	-0.206	-0.206	0.000	0.000	0.000	0.000
93	A	99	VAL	0	0.010	0.015	29.338	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	LEU	0	-0.021	-0.019	30.081	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	101	ARG	1	0.947	0.983	34.266	-7.370	-7.370	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.006	0.008	37.816	0.071	0.071	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.870	-0.935	38.900	7.054	7.054	0.000	0.000	0.000	0.000
98	A	104	ALA	0	-0.071	-0.045	40.221	-0.245	-0.245	0.000	0.000	0.000	0.000
99	A	105	LYS	1	0.909	0.952	40.092	-6.672	-6.672	0.000	0.000	0.000	0.000
100	A	106	ALA	0	-0.018	-0.006	37.225	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.948	-0.968	37.268	7.904	7.904	0.000	0.000	0.000	0.000
102	A	108	GLY	0	-0.034	-0.015	33.062	0.059	0.059	0.000	0.000	0.000	0.000
103	A	109	SER	0	0.011	0.010	32.245	0.251	0.251	0.000	0.000	0.000	0.000
104	A	110	ASN	0	-0.026	-0.024	25.766	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	111	LEU	0	0.008	0.005	26.754	-0.164	-0.164	0.000	0.000	0.000	0.000
106	A	112	SER	0	0.037	0.014	22.304	0.255	0.255	0.000	0.000	0.000	0.000
107	A	113	VAL	0	0.002	0.022	18.698	-0.354	-0.354	0.000	0.000	0.000	0.000
108	A	114	THR	0	0.020	0.017	18.340	0.574	0.574	0.000	0.000	0.000	0.000
109	A	115	ASN	0	-0.067	-0.054	16.706	-0.656	-0.656	0.000	0.000	0.000	0.000
110	A	116	SER	0	0.057	0.037	14.533	-0.634	-0.634	0.000	0.000	0.000	0.000
111	A	117	SER	0	-0.032	-0.007	12.582	1.101	1.101	0.000	0.000	0.000	0.000
112	A	118	VAL	0	0.053	0.022	10.799	-1.094	-1.094	0.000	0.000	0.000	0.000
113	A	119	GLY	0	-0.003	0.006	11.888	1.062	1.062	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.686	-0.841	9.416	22.504	22.504	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.011	-0.004	12.434	-0.928	-0.928	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-1.023	-1.014	10.178	22.146	22.146	0.000	0.000	0.000	0.000
117	A	123	GLY	0	-0.054	-0.013	13.678	-0.775	-0.775	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.082	-0.037	8.609	-0.209	-0.209	0.000	0.000	0.000	0.000
119	A	125	VAL	0	0.004	-0.006	11.133	-0.124	-0.124	0.000	0.000	0.000	0.000
120	A	126	HIS	1	0.780	0.872	5.804	-26.526	-26.526	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.934	-0.959	8.933	19.162	19.162	0.000	0.000	0.000	0.000
122	A	128	ILE	0	-0.046	-0.010	8.464	2.160	2.160	0.000	0.000	0.000	0.000
123	A	129	ALA	0	-0.023	-0.016	10.440	-1.282	-1.282	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.053	0.022	12.363	-0.526	-0.526	0.000	0.000	0.000	0.000
125	A	131	THR	0	-0.035	-0.022	16.032	0.370	0.370	0.000	0.000	0.000	0.000
126	A	132	GLU	-1	-0.937	-0.983	18.789	12.305	12.305	0.000	0.000	0.000	0.000
127	A	133	LYS	1	0.853	0.944	22.529	-10.395	-10.395	0.000	0.000	0.000	0.000
128	A	134	THR	0	-0.043	-0.014	25.736	-0.097	-0.097	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.002	0.007	29.436	0.033	0.033	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.002	0.009	32.501	0.035	0.035	0.000	0.000	0.000	0.000
131	A	137	ILE	0	0.014	0.011	35.856	-0.021	-0.021	0.000	0.000	0.000	0.000
132	A	138	ILE	0	0.011	-0.014	38.732	-0.181	-0.181	0.000	0.000	0.000	0.000
133	A	139	GLU	-1	-0.997	-1.006	42.074	6.405	6.405	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLU)