FMO DATABASE

FMODB ID: 393VL

Calculation Name: 4JNH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4JNH

Chain ID: A

ChEMBL ID:

UniProt ID: P14349

Base Structure: X-ray

Registration Date: 2023-06-21

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1710034.106238
FMO2-HF: Nuclear repulsion	1640158.044881
FMO2-HF: Total energy	-69876.061357
FMO2-MP2: Total energy	-70079.555519

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:GLU)

Summations of interaction energy for fragment #1(A:9: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.
82.138	87.999	25.851	-15.222	-16.49	0.123

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.857 / q_NPA : -0.922

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	-0.886	-0.960	3.820	37.643	40.257	-0.024	-1.364	-1.226	0.007
4	A	12	LEU	0	-0.047	-0.026	6.591	-1.922	-1.922	0.000	0.000	0.000	0.000
5	A	13	ASP	-1	-0.881	-0.922	8.605	18.313	18.313	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.010	-0.029	11.567	-0.788	-0.788	0.000	0.000	0.000	0.000
7	A	15	GLU	-1	-0.900	-0.955	13.719	15.128	15.128	0.000	0.000	0.000	0.000
8	A	16	ALA	0	-0.004	0.003	15.171	-1.034	-1.034	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.007	-0.009	12.358	-0.651	-0.651	0.000	0.000	0.000	0.000
10	A	18	VAL	0	-0.009	-0.002	15.608	-0.789	-0.789	0.000	0.000	0.000	0.000
11	A	19	VAL	0	0.013	0.016	18.794	-0.805	-0.805	0.000	0.000	0.000	0.000
12	A	20	ILE	0	0.028	0.024	15.932	-0.546	-0.546	0.000	0.000	0.000	0.000
13	A	21	LEU	0	-0.064	-0.045	17.280	-0.563	-0.563	0.000	0.000	0.000	0.000
14	A	22	ARG	1	0.828	0.909	20.416	-14.476	-14.476	0.000	0.000	0.000	0.000
15	A	23	ASP	-1	-0.864	-0.921	23.029	11.552	11.552	0.000	0.000	0.000	0.000
16	A	24	ARG	1	0.649	0.797	20.842	-13.816	-13.816	0.000	0.000	0.000	0.000
17	A	25	ASN	0	-0.086	-0.046	24.503	-0.197	-0.197	0.000	0.000	0.000	0.000
18	A	26	ILE	0	-0.007	0.010	20.735	-0.113	-0.113	0.000	0.000	0.000	0.000
19	A	27	PRO	0	-0.006	-0.012	23.179	0.306	0.306	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.849	0.920	17.857	-16.357	-16.357	0.000	0.000	0.000	0.000
21	A	29	ASN	0	0.029	-0.003	19.241	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	30	PRO	0	0.020	0.034	13.802	-0.022	-0.022	0.000	0.000	0.000	0.000
23	A	31	LEU	0	0.019	0.003	14.441	0.064	0.064	0.000	0.000	0.000	0.000
24	A	32	HIS	0	0.096	0.041	7.475	0.470	0.470	0.000	0.000	0.000	0.000
25	A	33	GLY	0	-0.031	-0.006	9.468	-1.788	-1.788	0.000	0.000	0.000	0.000
26	A	34	GLU	-1	-0.882	-0.933	10.472	17.736	17.736	0.000	0.000	0.000	0.000
27	A	35	VAL	0	-0.027	-0.024	10.510	1.974	1.974	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.020	-0.010	11.597	-1.912	-1.912	0.000	0.000	0.000	0.000
29	A	37	GLY	0	0.006	-0.013	12.730	0.872	0.872	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.019	-0.011	11.414	-0.949	-0.949	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.882	0.929	15.490	-12.281	-12.281	0.000	0.000	0.000	0.000
32	A	40	LEU	0	0.031	0.011	14.120	-0.213	-0.213	0.000	0.000	0.000	0.000
33	A	41	THR	0	-0.036	-0.037	18.513	-0.253	-0.253	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.945	-0.965	20.927	10.707	10.707	0.000	0.000	0.000	0.000
35	A	43	GLY	0	0.060	0.006	18.961	0.691	0.691	0.000	0.000	0.000	0.000
36	A	44	TRP	0	-0.050	-0.012	14.773	-1.234	-1.234	0.000	0.000	0.000	0.000
37	A	45	TRP	0	0.000	0.002	16.176	-0.265	-0.265	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.016	-0.001	21.139	-0.524	-0.524	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.030	-0.023	23.305	0.484	0.484	0.000	0.000	0.000	0.000
40	A	48	ILE	0	-0.016	-0.007	23.201	-0.411	-0.411	0.000	0.000	0.000	0.000
41	A	49	GLU	-1	-0.821	-0.904	22.187	12.005	12.005	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.714	0.852	17.906	-12.522	-12.522	0.000	0.000	0.000	0.000
43	A	51	PHE	0	-0.017	-0.026	16.954	0.009	0.009	0.000	0.000	0.000	0.000
44	A	52	GLN	0	0.091	0.044	9.881	0.472	0.472	0.000	0.000	0.000	0.000
45	A	53	MET	0	-0.054	-0.003	11.473	-1.226	-1.226	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.008	0.019	7.528	1.952	1.952	0.000	0.000	0.000	0.000
47	A	55	ARG	1	0.834	0.898	6.121	-43.136	-43.136	0.000	0.000	0.000	0.000
48	A	56	LEU	0	-0.006	0.002	5.912	4.552	4.552	0.000	0.000	0.000	0.000
49	A	57	ILE	0	0.005	0.014	2.383	-4.277	-3.105	2.529	-1.138	-2.563	0.011
50	A	58	LEU	0	-0.004	-0.019	6.625	-0.772	-0.772	0.000	0.000	0.000	0.000
51	A	59	GLN	0	-0.026	-0.030	8.828	-3.548	-3.548	0.000	0.000	0.000	0.000
52	A	60	ASN	0	0.030	0.028	8.139	4.169	4.169	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.905	-0.958	8.802	35.963	35.963	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.971	-0.975	10.819	20.698	20.698	0.000	0.000	0.000	0.000
55	A	63	ASN	0	-0.145	-0.077	12.763	-2.947	-2.947	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.910	-0.950	13.346	17.019	17.019	0.000	0.000	0.000	0.000
57	A	65	PRO	0	-0.035	-0.029	12.171	2.682	2.682	0.000	0.000	0.000	0.000
58	A	66	LEU	0	-0.039	-0.006	6.321	-0.416	-0.416	0.000	0.000	0.000	0.000
59	A	67	GLN	0	-0.042	-0.036	10.688	-1.039	-1.039	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.907	0.963	9.163	-28.536	-28.536	0.000	0.000	0.000	0.000
61	A	69	PRO	0	0.017	0.017	7.630	4.463	4.463	0.000	0.000	0.000	0.000
62	A	70	ARG	1	0.905	0.947	1.750	-121.491	-121.502	18.531	-9.782	-8.738	0.126
63	A	71	TYR	0	-0.068	-0.042	3.968	-3.686	-3.144	0.000	-0.089	-0.452	0.000
64	A	72	GLU	-1	-0.807	-0.885	2.062	60.468	61.846	4.793	-2.870	-3.302	-0.021
65	A	73	VAL	0	0.040	0.023	3.547	-6.969	-6.803	0.022	0.021	-0.209	0.000
66	A	74	ILE	0	-0.038	-0.024	6.413	1.673	1.673	0.000	0.000	0.000	0.000
67	A	75	GLN	0	0.037	0.014	8.380	-3.862	-3.862	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.888	0.933	12.091	-19.457	-19.457	0.000	0.000	0.000	0.000
69	A	77	ALA	0	0.059	0.041	14.451	0.539	0.539	0.000	0.000	0.000	0.000
70	A	78	VAL	0	-0.012	0.000	15.486	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	79	ASN	0	-0.036	-0.028	17.717	-1.055	-1.055	0.000	0.000	0.000	0.000
72	A	80	PRO	0	0.053	0.016	21.275	0.154	0.154	0.000	0.000	0.000	0.000
73	A	81	HIS	0	-0.004	-0.003	21.997	-0.388	-0.388	0.000	0.000	0.000	0.000
74	A	82	THR	0	-0.019	0.005	17.258	0.070	0.070	0.000	0.000	0.000	0.000
75	A	83	MET	0	0.012	-0.004	19.663	-0.199	-0.199	0.000	0.000	0.000	0.000
76	A	84	PHE	0	-0.003	-0.005	15.760	-0.420	-0.420	0.000	0.000	0.000	0.000
77	A	85	MET	0	-0.020	0.002	17.172	0.648	0.648	0.000	0.000	0.000	0.000
78	A	86	ILE	0	0.025	0.023	15.271	-0.548	-0.548	0.000	0.000	0.000	0.000
79	A	87	SER	0	-0.032	-0.008	17.958	0.100	0.100	0.000	0.000	0.000	0.000
80	A	88	GLY	0	0.049	0.017	19.798	-0.268	-0.268	0.000	0.000	0.000	0.000
81	A	89	PRO	0	0.024	0.038	19.262	0.420	0.420	0.000	0.000	0.000	0.000
82	A	90	LEU	0	0.007	0.006	13.922	0.373	0.373	0.000	0.000	0.000	0.000
83	A	91	ALA	0	0.011	0.003	16.164	0.596	0.596	0.000	0.000	0.000	0.000
84	A	92	GLU	-1	-0.795	-0.876	17.646	13.483	13.483	0.000	0.000	0.000	0.000
85	A	93	LEU	0	0.014	-0.002	13.954	0.494	0.494	0.000	0.000	0.000	0.000
86	A	94	GLN	0	-0.056	-0.029	12.526	0.299	0.299	0.000	0.000	0.000	0.000
87	A	95	LEU	0	-0.028	0.003	13.223	0.416	0.416	0.000	0.000	0.000	0.000
88	A	96	ALA	0	-0.021	-0.001	12.570	0.361	0.361	0.000	0.000	0.000	0.000
89	A	97	PHE	0	-0.028	-0.025	8.214	1.671	1.671	0.000	0.000	0.000	0.000
90	A	98	GLN	0	0.044	0.019	8.818	-2.029	-2.029	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.916	-0.956	7.551	23.960	23.960	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.061	-0.010	8.963	0.066	0.066	0.000	0.000	0.000	0.000
93	A	101	ASP	-1	-0.756	-0.880	9.606	15.921	15.921	0.000	0.000	0.000	0.000
94	A	102	LEU	0	-0.111	-0.068	11.126	0.712	0.712	0.000	0.000	0.000	0.000
95	A	103	PRO	0	-0.044	-0.002	11.122	0.677	0.677	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.855	-0.942	10.992	18.915	18.915	0.000	0.000	0.000	0.000
97	A	105	GLY	0	-0.012	-0.013	13.875	-0.343	-0.343	0.000	0.000	0.000	0.000
98	A	106	PRO	0	0.031	0.005	17.624	0.176	0.176	0.000	0.000	0.000	0.000
99	A	107	LEU	0	0.037	0.020	13.532	-0.275	-0.275	0.000	0.000	0.000	0.000
100	A	108	ARG	1	0.834	0.929	15.775	-14.896	-14.896	0.000	0.000	0.000	0.000
101	A	109	PHE	0	-0.003	-0.022	17.317	-0.354	-0.354	0.000	0.000	0.000	0.000
102	A	110	GLY	0	-0.039	-0.008	18.897	-0.422	-0.422	0.000	0.000	0.000	0.000
103	A	111	PRO	0	-0.009	-0.008	19.822	-0.091	-0.091	0.000	0.000	0.000	0.000
104	A	112	LEU	0	-0.023	-0.008	23.126	-0.367	-0.367	0.000	0.000	0.000	0.000
105	A	113	ALA	0	-0.060	-0.022	20.027	-0.229	-0.229	0.000	0.000	0.000	0.000
106	A	114	ASN	0	-0.046	-0.036	21.902	-0.039	-0.039	0.000	0.000	0.000	0.000
107	A	115	GLY	0	0.084	0.048	24.689	-0.327	-0.327	0.000	0.000	0.000	0.000
108	A	116	HIS	0	-0.023	0.006	27.415	-0.419	-0.419	0.000	0.000	0.000	0.000
109	A	117	TYR	0	0.007	0.005	29.259	0.043	0.043	0.000	0.000	0.000	0.000
110	A	118	VAL	0	0.004	-0.012	31.399	-0.313	-0.313	0.000	0.000	0.000	0.000
111	A	119	GLN	0	0.045	0.007	33.523	0.071	0.071	0.000	0.000	0.000	0.000
112	A	120	GLY	0	-0.040	-0.023	36.144	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	121	ASP	-1	-0.832	-0.916	29.518	10.255	10.255	0.000	0.000	0.000	0.000
114	A	122	PRO	0	-0.022	-0.013	29.296	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	123	TYR	0	0.039	0.006	23.444	0.210	0.210	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.020	0.019	27.703	0.090	0.090	0.000	0.000	0.000	0.000
117	A	125	SER	0	-0.063	-0.023	29.990	-0.154	-0.154	0.000	0.000	0.000	0.000
118	A	126	SER	0	-0.017	-0.007	26.926	-0.323	-0.323	0.000	0.000	0.000	0.000
119	A	127	TYR	0	0.044	0.041	25.286	0.256	0.256	0.000	0.000	0.000	0.000
120	A	128	ARG	1	0.832	0.904	26.072	-9.932	-9.932	0.000	0.000	0.000	0.000
121	A	129	PRO	0	0.023	0.027	25.344	0.419	0.419	0.000	0.000	0.000	0.000
122	A	130	VAL	0	-0.006	0.001	21.679	0.119	0.119	0.000	0.000	0.000	0.000
123	A	131	THR	0	-0.025	-0.011	23.424	-0.411	-0.411	0.000	0.000	0.000	0.000
124	A	132	MET	0	-0.001	-0.020	24.142	0.142	0.142	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.008	0.001	22.146	0.108	0.108	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.698	-0.829	19.673	13.017	13.017	0.000	0.000	0.000	0.000
127	A	135	THR	0	-0.020	-0.013	19.942	0.204	0.204	0.000	0.000	0.000	0.000
128	A	136	ALA	0	-0.041	-0.024	22.433	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	137	GLN	0	-0.033	-0.018	16.936	0.412	0.412	0.000	0.000	0.000	0.000
130	A	138	MET	0	-0.045	0.029	17.201	0.289	0.289	0.000	0.000	0.000	0.000
131	A	139	THR	0	-0.005	0.004	16.410	-0.662	-0.662	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.836	0.878	19.203	-11.134	-11.134	0.000	0.000	0.000	0.000
133	A	141	ASP	-1	-0.859	-0.942	19.434	12.540	12.540	0.000	0.000	0.000	0.000
134	A	142	GLU	-1	-0.760	-0.878	16.052	15.388	15.388	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.022	-0.014	19.411	-0.327	-0.327	0.000	0.000	0.000	0.000
136	A	144	GLU	-1	-0.876	-0.906	22.758	10.471	10.471	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.864	-0.922	20.152	13.029	13.029	0.000	0.000	0.000	0.000
138	A	146	VAL	0	-0.036	-0.024	20.591	-0.230	-0.230	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.030	-0.009	23.093	-0.357	-0.357	0.000	0.000	0.000	0.000
140	A	148	ASN	0	0.004	-0.012	25.919	-0.647	-0.647	0.000	0.000	0.000	0.000
141	A	149	THR	0	0.003	0.001	23.975	-0.218	-0.218	0.000	0.000	0.000	0.000
142	A	150	GLN	0	0.001	-0.022	25.556	0.055	0.055	0.000	0.000	0.000	0.000
143	A	151	SER	0	0.034	0.019	28.094	-0.416	-0.416	0.000	0.000	0.000	0.000
144	A	152	GLU	-1	-0.947	-0.966	29.061	9.801	9.801	0.000	0.000	0.000	0.000
145	A	153	ILE	0	-0.053	-0.016	26.729	-0.266	-0.266	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.934	-0.979	31.145	8.527	8.527	0.000	0.000	0.000	0.000
147	A	155	ILE	0	0.000	0.015	33.932	-0.324	-0.324	0.000	0.000	0.000	0.000
148	A	156	GLN	0	-0.077	-0.058	31.376	-0.265	-0.265	0.000	0.000	0.000	0.000
149	A	157	MET	0	-0.038	-0.011	31.760	-0.214	-0.214	0.000	0.000	0.000	0.000
150	A	158	ILE	0	0.003	0.001	36.602	-0.238	-0.238	0.000	0.000	0.000	0.000
151	A	159	ASN	0	0.033	0.014	39.102	-0.366	-0.366	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.034	-0.018	37.798	-0.182	-0.182	0.000	0.000	0.000	0.000
153	A	161	LEU	0	-0.021	-0.010	39.947	-0.187	-0.187	0.000	0.000	0.000	0.000
154	A	162	GLU	-1	-0.940	-0.964	42.489	6.662	6.662	0.000	0.000	0.000	0.000
155	A	163	LEU	0	-0.035	-0.023	42.611	-0.206	-0.206	0.000	0.000	0.000	0.000
156	A	164	TYR	0	0.048	0.023	40.691	-0.076	-0.076	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.859	-0.904	45.864	5.878	5.878	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.033	-0.011	48.615	-0.192	-0.192	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.924	-0.963	46.961	6.379	6.379	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.007	-0.021	48.531	-0.129	-0.129	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.804	0.898	51.107	-5.897	-5.897	0.000	0.000	0.000	0.000
162	A	170	ALA	0	-0.015	-0.016	53.619	-0.145	-0.145	0.000	0.000	0.000	0.000
163	A	171	LEU	0	0.023	0.012	50.552	-0.139	-0.139	0.000	0.000	0.000	0.000
164	A	172	ARG	1	0.948	0.976	51.933	-5.875	-5.875	0.000	0.000	0.000	0.000
165	A	173	ARG	1	0.871	0.934	56.870	-5.224	-5.224	0.000	0.000	0.000	0.000
166	A	174	GLN	0	-0.009	-0.020	56.583	-0.073	-0.073	0.000	0.000	0.000	0.000
167	A	175	LEU	0	0.002	0.003	56.888	-0.072	-0.072	0.000	0.000	0.000	0.000
168	A	176	ALA	0	-0.009	0.011	59.858	-0.078	-0.078	0.000	0.000	0.000	0.000
169	A	177	GLU	-1	-0.910	-0.951	62.663	4.939	4.939	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.884	0.952	58.595	-5.310	-5.310	0.000	0.000	0.000	0.000
171	A	179	SER	0	-0.060	-0.021	62.574	-0.027	-0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLU)