FMO DATABASE

FMODB ID: MN34Z

Calculation Name: 1VJX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VJX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1L2

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1528097.281342
FMO2-HF: Nuclear repulsion	1466844.564546
FMO2-HF: Total energy	-61252.716796
FMO2-MP2: Total energy	-61433.62368

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:-2:HIS)

Summations of interaction energy for fragment #1(A:-2:HIS)

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.
-250.568	-235.385	24.314	-14.211	-25.285	-0.155

Interaction energy analysis for fragmet #1(A:-2:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.873 / q_NPA : 0.929

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	0	HIS	0	-0.035	-0.022	3.296	-3.186	-1.401	0.017	-0.942	-0.860	-0.001
4	A	1	MET	0	0.033	0.057	2.901	-0.853	0.109	0.336	-0.285	-1.014	-0.001
5	A	2	LYS	1	0.813	0.897	5.639	22.089	22.089	0.000	0.000	0.000	0.000
6	A	3	VAL	0	0.033	0.021	8.860	-2.519	-2.519	0.000	0.000	0.000	0.000
7	A	4	SER	0	0.028	0.004	11.283	-0.136	-0.136	0.000	0.000	0.000	0.000
8	A	5	ASP	-1	-0.855	-0.900	7.446	-28.004	-28.004	0.000	0.000	0.000	0.000
9	A	6	ILE	0	-0.006	-0.009	5.347	-2.323	-2.323	0.000	0.000	0.000	0.000
10	A	7	LEU	0	0.028	0.007	8.637	0.237	0.237	0.000	0.000	0.000	0.000
11	A	8	THR	0	-0.041	-0.026	10.822	1.252	1.252	0.000	0.000	0.000	0.000
12	A	9	VAL	0	-0.046	-0.028	5.687	1.031	1.031	0.000	0.000	0.000	0.000
13	A	10	ALA	0	0.030	0.010	8.944	1.155	1.155	0.000	0.000	0.000	0.000
14	A	11	ILE	0	-0.041	-0.021	11.096	1.631	1.631	0.000	0.000	0.000	0.000
15	A	12	ARG	1	0.955	0.985	10.852	23.832	23.832	0.000	0.000	0.000	0.000
16	A	13	LEU	0	-0.024	-0.006	7.307	0.966	0.966	0.000	0.000	0.000	0.000
17	A	14	GLH	0	-0.027	-0.026	11.725	1.679	1.679	0.000	0.000	0.000	0.000
18	A	15	GLU	-1	-0.855	-0.922	15.323	-16.919	-16.919	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.852	-0.924	13.180	-17.952	-17.952	0.000	0.000	0.000	0.000
20	A	17	GLY	0	0.015	0.018	15.139	0.679	0.679	0.000	0.000	0.000	0.000
21	A	18	GLU	-1	-0.850	-0.934	16.397	-12.711	-12.711	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.712	0.816	16.915	17.227	17.227	0.000	0.000	0.000	0.000
23	A	20	PHE	0	0.057	0.029	17.347	0.729	0.729	0.000	0.000	0.000	0.000
24	A	21	TYR	0	-0.009	-0.022	17.734	0.737	0.737	0.000	0.000	0.000	0.000
25	A	22	ARG	1	0.800	0.859	21.688	12.986	12.986	0.000	0.000	0.000	0.000
26	A	23	GLU	-1	-0.795	-0.843	21.097	-13.835	-13.835	0.000	0.000	0.000	0.000
27	A	24	LEU	0	0.003	-0.008	20.666	0.615	0.615	0.000	0.000	0.000	0.000
28	A	25	SER	0	-0.086	-0.046	24.495	0.668	0.668	0.000	0.000	0.000	0.000
29	A	26	GLU	-1	-0.893	-0.937	27.412	-10.712	-10.712	0.000	0.000	0.000	0.000
30	A	27	HIS	1	0.764	0.888	26.682	11.822	11.822	0.000	0.000	0.000	0.000
31	A	28	PHE	0	0.040	0.025	25.805	0.150	0.150	0.000	0.000	0.000	0.000
32	A	29	ASN	0	-0.010	-0.019	31.077	0.067	0.067	0.000	0.000	0.000	0.000
33	A	30	GLY	0	0.038	0.018	34.297	0.111	0.111	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.779	-0.901	33.264	-9.316	-9.316	0.000	0.000	0.000	0.000
35	A	32	ILE	0	-0.002	0.021	28.375	-0.238	-0.238	0.000	0.000	0.000	0.000
36	A	33	LYS	1	0.853	0.939	28.692	9.390	9.390	0.000	0.000	0.000	0.000
37	A	34	LYS	1	0.832	0.906	29.205	9.019	9.019	0.000	0.000	0.000	0.000
38	A	35	THR	0	0.015	-0.002	26.030	-0.204	-0.204	0.000	0.000	0.000	0.000
39	A	36	PHE	0	-0.016	-0.014	22.768	-0.399	-0.399	0.000	0.000	0.000	0.000
40	A	37	LEU	0	0.007	0.004	24.804	-0.403	-0.403	0.000	0.000	0.000	0.000
41	A	38	GLU	-1	-0.909	-0.962	26.630	-10.468	-10.468	0.000	0.000	0.000	0.000
42	A	39	LEU	0	-0.023	-0.011	21.720	-0.270	-0.270	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.002	0.009	21.957	-0.583	-0.583	0.000	0.000	0.000	0.000
44	A	41	ASP	-1	-0.774	-0.874	22.628	-11.838	-11.838	0.000	0.000	0.000	0.000
45	A	42	GLN	0	-0.062	-0.041	22.967	0.415	0.415	0.000	0.000	0.000	0.000
46	A	43	GLH	0	-0.030	-0.040	16.582	-0.672	-0.672	0.000	0.000	0.000	0.000
47	A	44	ARG	1	0.801	0.898	19.634	11.482	11.482	0.000	0.000	0.000	0.000
48	A	45	ILE	0	-0.025	-0.013	21.873	-0.134	-0.134	0.000	0.000	0.000	0.000
49	A	46	HIS	0	-0.040	-0.025	18.099	0.719	0.719	0.000	0.000	0.000	0.000
50	A	47	ALA	0	0.062	0.032	17.711	-0.564	-0.564	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.915	-0.945	18.709	-12.612	-12.612	0.000	0.000	0.000	0.000
52	A	49	ILE	0	-0.039	-0.010	20.067	0.185	0.185	0.000	0.000	0.000	0.000
53	A	50	PHE	0	0.018	-0.007	14.451	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.877	0.922	17.911	15.282	15.282	0.000	0.000	0.000	0.000
55	A	52	LYS	1	0.923	0.975	19.527	12.036	12.036	0.000	0.000	0.000	0.000
56	A	53	MET	0	-0.038	-0.009	17.825	-0.107	-0.107	0.000	0.000	0.000	0.000
57	A	54	SER	0	-0.019	-0.027	16.346	-0.241	-0.241	0.000	0.000	0.000	0.000
58	A	55	ASP	-1	-0.925	-0.935	18.086	-12.796	-12.796	0.000	0.000	0.000	0.000
59	A	56	GLN	0	-0.102	-0.081	21.663	0.764	0.764	0.000	0.000	0.000	0.000
60	A	57	GLU	-1	-0.820	-0.878	19.067	-13.782	-13.782	0.000	0.000	0.000	0.000
61	A	58	ASN	0	-0.066	-0.043	21.288	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	59	TRP	0	0.031	0.017	17.092	-0.796	-0.796	0.000	0.000	0.000	0.000
63	A	60	ASP	-1	-0.835	-0.917	18.157	-13.912	-13.912	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.799	-0.884	16.700	-16.558	-16.558	0.000	0.000	0.000	0.000
65	A	62	VAL	0	0.016	-0.003	14.859	-1.396	-1.396	0.000	0.000	0.000	0.000
66	A	63	ASP	-1	-0.838	-0.910	13.593	-19.593	-19.593	0.000	0.000	0.000	0.000
67	A	64	SER	0	-0.026	-0.017	13.643	-0.352	-0.352	0.000	0.000	0.000	0.000
68	A	65	TYR	0	-0.062	-0.036	8.703	-0.505	-0.505	0.000	0.000	0.000	0.000
69	A	66	LEU	0	0.029	0.022	7.090	1.581	1.581	0.000	0.000	0.000	0.000
70	A	67	ALA	0	-0.027	-0.012	8.376	-1.392	-1.392	0.000	0.000	0.000	0.000
71	A	68	GLY	0	-0.020	-0.020	7.329	1.709	1.709	0.000	0.000	0.000	0.000
72	A	69	TYR	0	-0.052	-0.029	2.635	-10.233	-7.682	6.524	-2.270	-6.806	-0.019
73	A	70	ALA	0	0.042	0.032	3.062	2.244	3.741	0.123	-0.650	-0.969	-0.004
74	A	71	PHE	0	-0.060	-0.048	1.958	-40.336	-37.799	6.637	-4.291	-4.883	-0.062
75	A	72	TYR	0	-0.012	-0.044	2.625	-8.569	-4.158	7.033	-3.287	-8.156	-0.034
76	A	73	GLU	-1	-0.923	-0.954	2.209	-85.883	-84.507	3.645	-2.478	-2.543	-0.034
77	A	74	VAL	0	-0.019	-0.014	4.378	4.737	4.801	-0.001	-0.008	-0.054	0.000
78	A	75	PHE	0	0.043	0.010	6.884	1.050	1.050	0.000	0.000	0.000	0.000
79	A	76	PRO	0	-0.019	-0.005	10.335	0.599	0.599	0.000	0.000	0.000	0.000
80	A	77	ASP	-1	-0.808	-0.882	12.124	-15.904	-15.904	0.000	0.000	0.000	0.000
81	A	78	THR	0	-0.016	-0.012	15.232	0.596	0.596	0.000	0.000	0.000	0.000
82	A	79	SER	0	-0.038	-0.033	18.110	1.217	1.217	0.000	0.000	0.000	0.000
83	A	80	GLU	-1	-0.781	-0.864	20.918	-12.013	-12.013	0.000	0.000	0.000	0.000
84	A	81	ILE	0	-0.042	-0.027	19.851	0.618	0.618	0.000	0.000	0.000	0.000
85	A	82	LEU	0	0.023	0.006	20.536	0.624	0.624	0.000	0.000	0.000	0.000
86	A	83	ARG	1	0.794	0.870	23.885	12.860	12.860	0.000	0.000	0.000	0.000
87	A	84	ARG	1	0.731	0.850	24.953	12.050	12.050	0.000	0.000	0.000	0.000
88	A	85	LYS	1	0.921	0.943	28.153	9.390	9.390	0.000	0.000	0.000	0.000
89	A	86	ASP	-1	-0.837	-0.905	30.322	-10.096	-10.096	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.050	-0.001	24.707	-0.054	-0.054	0.000	0.000	0.000	0.000
91	A	88	THR	0	-0.012	-0.035	26.970	0.180	0.180	0.000	0.000	0.000	0.000
92	A	89	LEU	0	0.024	-0.003	26.067	-0.371	-0.371	0.000	0.000	0.000	0.000
93	A	90	LYS	1	0.905	0.943	24.210	12.257	12.257	0.000	0.000	0.000	0.000
94	A	91	GLU	-1	-0.783	-0.852	22.836	-12.593	-12.593	0.000	0.000	0.000	0.000
95	A	92	VAL	0	0.042	0.026	21.108	-0.752	-0.752	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.008	0.004	20.378	-0.772	-0.772	0.000	0.000	0.000	0.000
97	A	94	ASP	-1	-0.818	-0.879	19.948	-14.342	-14.342	0.000	0.000	0.000	0.000
98	A	95	ILE	0	-0.005	0.004	15.742	-1.001	-1.001	0.000	0.000	0.000	0.000
99	A	96	ALA	0	0.006	0.005	15.584	-1.286	-1.286	0.000	0.000	0.000	0.000
100	A	97	ILE	0	-0.003	-0.016	16.114	-0.836	-0.836	0.000	0.000	0.000	0.000
101	A	98	SER	0	-0.079	-0.058	12.075	-0.210	-0.210	0.000	0.000	0.000	0.000
102	A	99	VAL	0	0.081	0.041	11.218	-1.202	-1.202	0.000	0.000	0.000	0.000
103	A	100	GLH	0	-0.024	-0.007	11.663	-1.275	-1.275	0.000	0.000	0.000	0.000
104	A	101	LYS	1	0.821	0.907	12.870	22.320	22.320	0.000	0.000	0.000	0.000
105	A	102	ASP	-1	-0.813	-0.896	8.201	-27.914	-27.914	0.000	0.000	0.000	0.000
106	A	103	SER	0	0.013	-0.009	8.197	-4.157	-4.157	0.000	0.000	0.000	0.000
107	A	104	ILE	0	-0.047	-0.026	10.010	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	105	ILE	0	-0.036	-0.009	7.750	1.175	1.175	0.000	0.000	0.000	0.000
109	A	106	LEU	0	0.058	0.043	5.654	0.413	0.413	0.000	0.000	0.000	0.000
110	A	107	TYR	0	0.023	0.004	8.172	1.200	1.200	0.000	0.000	0.000	0.000
111	A	108	TYR	0	-0.029	-0.033	11.802	2.641	2.641	0.000	0.000	0.000	0.000
112	A	109	GLU	-1	-0.815	-0.899	5.826	-44.635	-44.635	0.000	0.000	0.000	0.000
113	A	110	LEU	0	0.005	0.005	10.031	1.076	1.076	0.000	0.000	0.000	0.000
114	A	111	LYS	1	0.746	0.863	11.610	20.196	20.196	0.000	0.000	0.000	0.000
115	A	112	ASP	-1	-0.856	-0.929	13.078	-18.256	-18.256	0.000	0.000	0.000	0.000
116	A	113	GLY	0	0.000	0.008	12.261	0.094	0.094	0.000	0.000	0.000	0.000
117	A	114	LEU	0	-0.062	-0.020	13.155	0.960	0.960	0.000	0.000	0.000	0.000
118	A	115	VAL	0	-0.027	-0.020	16.346	0.257	0.257	0.000	0.000	0.000	0.000
119	A	116	ASN	0	-0.021	-0.027	19.634	1.208	1.208	0.000	0.000	0.000	0.000
120	A	117	SER	0	0.034	0.010	21.567	-0.422	-0.422	0.000	0.000	0.000	0.000
121	A	118	ASP	-1	-0.860	-0.921	23.718	-11.333	-11.333	0.000	0.000	0.000	0.000
122	A	119	ALA	0	0.037	0.043	19.503	-0.118	-0.118	0.000	0.000	0.000	0.000
123	A	120	GLN	0	-0.004	-0.010	18.137	0.358	0.358	0.000	0.000	0.000	0.000
124	A	121	LYS	1	0.782	0.877	19.645	11.706	11.706	0.000	0.000	0.000	0.000
125	A	122	THR	0	-0.037	-0.027	20.937	0.296	0.296	0.000	0.000	0.000	0.000
126	A	123	VAL	0	0.029	0.008	14.856	0.023	0.023	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.849	0.913	18.063	13.288	13.288	0.000	0.000	0.000	0.000
128	A	125	LYS	1	0.893	0.942	19.779	12.276	12.276	0.000	0.000	0.000	0.000
129	A	126	ILE	0	0.023	0.025	16.918	0.362	0.362	0.000	0.000	0.000	0.000
130	A	127	ILE	0	0.012	0.010	15.229	0.163	0.163	0.000	0.000	0.000	0.000
131	A	128	ASP	-1	-0.847	-0.913	17.899	-13.783	-13.783	0.000	0.000	0.000	0.000
132	A	129	GLN	0	0.000	0.003	21.550	0.901	0.901	0.000	0.000	0.000	0.000
133	A	130	GLU	-1	-0.695	-0.760	16.301	-17.992	-17.992	0.000	0.000	0.000	0.000
134	A	131	LYS	1	0.816	0.904	18.632	14.879	14.879	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.805	-0.869	20.224	-11.711	-11.711	0.000	0.000	0.000	0.000
136	A	133	HIS	0	-0.031	-0.002	18.866	1.202	1.202	0.000	0.000	0.000	0.000
137	A	134	LEU	0	0.002	0.001	17.005	0.273	0.273	0.000	0.000	0.000	0.000
138	A	135	ARG	1	0.766	0.837	19.989	11.954	11.954	0.000	0.000	0.000	0.000
139	A	136	LYS	1	0.909	0.952	23.588	11.251	11.251	0.000	0.000	0.000	0.000
140	A	137	LEU	0	0.016	0.002	19.067	0.440	0.440	0.000	0.000	0.000	0.000
141	A	138	LEU	0	-0.015	-0.016	21.153	0.338	0.338	0.000	0.000	0.000	0.000
142	A	139	GLU	-1	-0.845	-0.892	24.231	-10.356	-10.356	0.000	0.000	0.000	0.000
143	A	140	MET	0	0.011	0.006	26.064	0.306	0.306	0.000	0.000	0.000	0.000
144	A	141	LYS	1	0.831	0.895	22.905	13.549	13.549	0.000	0.000	0.000	0.000
145	A	142	ARG	1	0.768	0.868	26.557	10.136	10.136	0.000	0.000	0.000	0.000
146	A	143	GLU	-1	-0.830	-0.894	29.371	-9.608	-9.608	0.000	0.000	0.000	0.000
147	A	144	SER	0	-0.044	-0.017	30.471	0.397	0.397	0.000	0.000	0.000	0.000
148	A	145	THR	0	-0.047	-0.009	26.503	-0.321	-0.321	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-2:HIS)