FMO DATABASE

FMODB ID: 4385N

Calculation Name: 1XJC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XJC

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWV1

Base Structure: X-ray

Registration Date: 2023-06-19

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	145
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1351248.075466
FMO2-HF: Nuclear repulsion	1293884.987416
FMO2-HF: Total energy	-57363.088051
FMO2-MP2: Total energy	-57533.259826

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.
-8.2	-2.579	14.496	-4.351	-15.764	-0.018

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 : 0.050 / q_NPA : 0.036

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	3	VAL	0	-0.016	-0.017	2.411	-0.677	2.246	0.882	-1.616	-2.189	0.003
4	A	4	TRP	0	0.025	0.008	4.526	-0.253	-0.172	-0.001	-0.020	-0.060	0.000
5	A	5	GLN	0	-0.055	-0.048	8.345	0.215	0.215	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.025	0.023	11.155	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.058	-0.028	14.619	0.071	0.071	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.140	0.067	17.478	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.029	-0.013	21.204	0.032	0.032	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.953	0.973	23.954	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.045	0.000	25.592	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.018	-0.003	22.856	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.071	0.040	23.837	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.843	0.907	18.486	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.021	-0.012	18.655	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.066	0.037	19.661	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.027	0.029	16.379	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.056	-0.033	12.259	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.940	-0.969	15.672	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.828	0.889	17.964	0.110	0.110	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.019	0.005	11.827	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.007	-0.008	12.042	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.006	-0.004	14.069	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.023	-0.012	16.428	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.030	-0.004	11.527	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.019	-0.014	13.111	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.917	0.970	14.514	0.190	0.190	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.848	-0.898	14.383	-0.328	-0.328	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.015	-0.004	14.436	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.049	-0.024	9.528	-0.078	-0.078	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.839	0.904	6.677	0.534	0.534	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.006	-0.002	6.068	-0.282	-0.282	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.020	0.017	5.595	0.032	0.032	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.042	-0.023	6.554	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.028	0.023	8.147	0.187	0.187	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.923	0.955	10.850	-0.217	-0.217	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.000	0.026	14.682	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.080	-0.042	16.729	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.079	0.026	28.406	0.000	0.000	0.000	0.000	0.000	0.000
40	A	60	ALA	0	0.020	0.017	25.653	0.008	0.008	0.000	0.000	0.000	0.000
41	A	61	VAL	0	-0.013	-0.008	21.658	0.003	0.003	0.000	0.000	0.000	0.000
42	A	62	ALA	0	0.015	0.005	19.597	0.032	0.032	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.033	-0.014	20.412	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	64	ALA	0	0.022	0.003	18.711	0.036	0.036	0.000	0.000	0.000	0.000
45	A	65	VAL	0	-0.016	-0.002	19.119	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	66	GLU	-1	-0.872	-0.948	17.535	0.190	0.190	0.000	0.000	0.000	0.000
47	A	67	GLY	0	0.022	0.014	19.545	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.942	-0.961	19.837	0.083	0.083	0.000	0.000	0.000	0.000
49	A	69	GLY	0	-0.006	0.007	16.847	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.077	-0.033	14.895	0.015	0.015	0.000	0.000	0.000	0.000
51	A	71	LEU	0	-0.009	-0.007	13.180	0.012	0.012	0.000	0.000	0.000	0.000
52	A	72	GLN	0	0.005	0.019	14.098	0.038	0.038	0.000	0.000	0.000	0.000
53	A	73	LEU	0	-0.010	-0.024	12.678	0.007	0.007	0.000	0.000	0.000	0.000
54	A	74	HIS	0	-0.016	-0.004	16.381	0.024	0.024	0.000	0.000	0.000	0.000
55	A	75	LEU	0	0.007	-0.002	14.085	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	76	ARG	1	0.861	0.923	18.168	-0.233	-0.233	0.000	0.000	0.000	0.000
57	A	77	ARG	1	0.867	0.925	14.386	-0.670	-0.670	0.000	0.000	0.000	0.000
58	A	78	PRO	0	-0.027	-0.016	19.725	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	79	LEU	0	0.017	0.010	17.827	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	80	TRP	0	0.005	0.002	12.431	0.059	0.059	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.953	0.972	13.152	-0.409	-0.409	0.000	0.000	0.000	0.000
62	A	82	LEU	0	0.041	0.015	8.098	0.094	0.094	0.000	0.000	0.000	0.000
63	A	83	ASP	-1	-0.833	-0.935	7.827	0.946	0.946	0.000	0.000	0.000	0.000
64	A	84	ASP	-1	-0.872	-0.918	8.309	1.142	1.142	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.006	0.000	7.584	0.089	0.089	0.000	0.000	0.000	0.000
66	A	86	LEU	0	-0.003	-0.004	3.703	-0.407	0.478	0.151	-0.211	-0.825	0.001
67	A	87	ALA	0	-0.013	-0.002	4.018	2.071	2.885	0.145	-0.343	-0.617	-0.003
68	A	88	LEU	0	-0.031	-0.015	6.704	-0.114	-0.114	0.000	0.000	0.000	0.000
69	A	89	TYR	0	-0.024	-0.038	2.435	-1.786	-0.720	0.938	-0.469	-1.535	0.001
70	A	90	ALA	0	0.024	0.011	2.160	-3.989	-3.417	6.841	-3.304	-4.109	-0.011
71	A	91	PRO	0	-0.016	-0.017	3.115	-0.099	-2.812	0.031	3.344	-0.660	-0.005
72	A	92	LEU	0	-0.010	0.010	3.751	-0.559	-0.338	0.001	-0.034	-0.188	0.000
73	A	93	ARG	1	0.927	0.972	3.652	-0.443	-0.152	0.007	-0.062	-0.236	0.000
74	A	94	LEU	0	0.015	0.005	2.123	-0.246	-0.931	4.613	-0.809	-3.118	0.001
75	A	95	ASP	-1	-0.825	-0.899	3.133	-2.766	-1.524	0.103	-0.486	-0.859	-0.007
76	A	96	LEU	0	-0.029	-0.007	5.253	-0.332	-0.332	0.000	0.000	0.000	0.000
77	A	97	VAL	0	-0.013	-0.003	3.065	-0.703	0.221	0.785	-0.341	-1.368	0.002
78	A	98	LEU	0	0.022	0.029	5.537	-0.219	-0.219	0.000	0.000	0.000	0.000
79	A	99	VAL	0	-0.007	-0.017	7.668	0.222	0.222	0.000	0.000	0.000	0.000
80	A	100	GLU	-1	-0.721	-0.842	10.452	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	101	GLY	0	-0.014	-0.013	14.278	0.065	0.065	0.000	0.000	0.000	0.000
82	A	102	TYR	0	0.013	-0.011	12.688	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	103	LYS	1	0.953	0.982	14.286	0.001	0.001	0.000	0.000	0.000	0.000
84	A	104	GLN	0	-0.010	-0.013	15.157	-0.070	-0.070	0.000	0.000	0.000	0.000
85	A	105	GLU	-1	-0.887	-0.920	11.077	0.051	0.051	0.000	0.000	0.000	0.000
86	A	106	ARG	1	0.969	0.972	11.701	0.255	0.255	0.000	0.000	0.000	0.000
87	A	107	HIS	0	0.057	0.042	6.125	-0.503	-0.503	0.000	0.000	0.000	0.000
88	A	108	PRO	0	-0.020	0.017	8.210	0.238	0.238	0.000	0.000	0.000	0.000
89	A	109	LYS	1	0.782	0.883	10.901	0.397	0.397	0.000	0.000	0.000	0.000
90	A	110	VAL	0	0.033	0.027	13.562	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.015	-0.011	16.458	0.041	0.041	0.000	0.000	0.000	0.000
92	A	112	LEU	0	-0.029	-0.012	18.468	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	113	VAL	0	-0.059	-0.034	22.000	0.017	0.017	0.000	0.000	0.000	0.000
94	A	114	ARG	1	0.823	0.857	25.578	0.028	0.028	0.000	0.000	0.000	0.000
95	A	115	SER	0	0.031	0.016	28.807	0.002	0.002	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.736	-0.884	29.215	-0.105	-0.105	0.000	0.000	0.000	0.000
97	A	117	GLU	-1	-0.966	-0.967	30.346	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	118	ASP	-1	-0.804	-0.869	25.986	-0.047	-0.047	0.000	0.000	0.000	0.000
99	A	119	TRP	0	0.027	0.002	22.319	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	120	ALA	0	0.071	0.039	26.298	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	121	SER	0	-0.059	-0.011	26.603	0.003	0.003	0.000	0.000	0.000	0.000
102	A	122	LEU	0	-0.101	-0.075	20.919	0.009	0.009	0.000	0.000	0.000	0.000
103	A	123	GLN	0	0.011	0.011	21.781	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	124	HIS	0	-0.008	0.004	23.297	-0.026	-0.026	0.000	0.000	0.000	0.000
105	A	125	LEU	0	-0.051	-0.013	17.932	0.004	0.004	0.000	0.000	0.000	0.000
106	A	126	ALA	0	0.003	-0.005	15.785	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	127	ASN	0	-0.017	-0.028	11.441	0.024	0.024	0.000	0.000	0.000	0.000
108	A	128	ILE	0	0.026	0.031	14.739	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	129	ARG	1	0.783	0.898	12.561	0.806	0.806	0.000	0.000	0.000	0.000
110	A	130	ALA	0	0.044	0.013	17.368	0.026	0.026	0.000	0.000	0.000	0.000
111	A	131	VAL	0	-0.016	-0.006	19.378	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	132	ILE	0	-0.009	0.006	19.821	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	133	ALA	0	0.022	0.008	23.412	0.013	0.013	0.000	0.000	0.000	0.000
114	A	134	TRP	0	-0.058	-0.028	26.771	0.004	0.004	0.000	0.000	0.000	0.000
115	A	135	GLU	-1	-0.860	-0.919	29.914	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	136	PRO	0	-0.043	-0.024	30.450	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	137	LEU	0	-0.005	-0.004	26.689	0.005	0.005	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.926	-0.963	31.245	-0.074	-0.074	0.000	0.000	0.000	0.000
119	A	139	GLY	0	-0.031	-0.010	31.802	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	140	PRO	0	-0.034	-0.030	31.210	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	141	LEU	0	0.030	0.019	25.571	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.037	-0.007	24.845	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	143	HIS	1	0.838	0.909	20.220	0.277	0.277	0.000	0.000	0.000	0.000
124	A	144	PRO	0	0.056	0.049	21.649	0.023	0.023	0.000	0.000	0.000	0.000
125	A	145	VAL	0	0.006	-0.014	23.258	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	146	PHE	0	0.019	0.022	21.561	0.000	0.000	0.000	0.000	0.000	0.000
127	A	147	SER	0	0.061	0.030	25.970	0.010	0.010	0.000	0.000	0.000	0.000
128	A	148	LEU	0	0.008	-0.015	23.815	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	149	ALA	0	-0.040	-0.025	25.399	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.876	-0.928	26.347	-0.151	-0.151	0.000	0.000	0.000	0.000
131	A	151	ASP	-1	-0.831	-0.906	22.041	-0.160	-0.160	0.000	0.000	0.000	0.000
132	A	152	ASP	-1	-0.875	-0.943	22.556	-0.167	-0.167	0.000	0.000	0.000	0.000
133	A	153	GLU	-1	-0.934	-0.957	24.223	-0.212	-0.212	0.000	0.000	0.000	0.000
134	A	154	TYR	0	-0.051	-0.036	19.699	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	155	ILE	0	-0.029	-0.014	17.415	-0.043	-0.043	0.000	0.000	0.000	0.000
136	A	156	PRO	0	0.013	0.003	17.794	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	157	TRP	0	0.037	0.024	17.470	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	158	LEU	0	-0.011	-0.012	14.588	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	159	MET	0	-0.052	-0.004	13.655	-0.123	-0.123	0.000	0.000	0.000	0.000
140	A	160	ASN	0	0.001	0.017	15.179	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	161	GLU	-1	-0.797	-0.900	13.771	-0.748	-0.748	0.000	0.000	0.000	0.000
142	A	162	VAL	0	-0.054	-0.028	8.714	-0.137	-0.137	0.000	0.000	0.000	0.000
143	A	163	ARG	1	0.778	0.865	9.925	0.287	0.287	0.000	0.000	0.000	0.000
144	A	164	THR	0	0.002	0.009	12.404	0.034	0.034	0.000	0.000	0.000	0.000
145	A	165	ARG	1	0.752	0.882	6.903	1.328	1.328	0.000	0.000	0.000	0.000

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