FMO DATABASE

FMODB ID: Q1JZY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1348216.036728
FMO2-HF: Nuclear repulsion	1290853.99306
FMO2-HF: Total energy	-57362.043668
FMO2-MP2: Total energy	-57532.331021

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.
-5.299	-0.137	8.908	-2.946	-11.124	-0.011

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 : 0.016 / q_NPA : 0.002

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	-0.008	2.602	-0.553	1.251	0.538	-0.739	-1.602	0.001
4	A	4	TRP	0	0.060	0.020	4.979	0.157	0.230	-0.001	-0.009	-0.062	0.000
5	A	5	GLN	0	-0.039	-0.037	8.721	0.039	0.039	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.028	0.029	11.515	0.008	0.008	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.051	-0.029	14.803	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.145	0.069	17.625	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.042	-0.003	21.311	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.956	0.967	23.984	0.051	0.051	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.038	0.000	25.405	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.040	0.012	22.886	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.082	0.042	23.596	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.870	0.918	18.426	0.102	0.102	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.011	0.007	18.664	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.041	0.025	19.817	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.028	0.023	16.370	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.059	-0.034	11.932	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.952	-0.976	15.428	-0.159	-0.159	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.919	0.963	17.598	0.122	0.122	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.026	0.004	11.951	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.004	0.001	11.807	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.008	0.007	13.728	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.015	-0.023	16.339	0.015	0.015	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.032	0.009	11.168	0.007	0.007	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.011	-0.012	13.293	0.007	0.007	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.913	0.976	14.381	0.183	0.183	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.975	-0.975	14.647	-0.122	-0.122	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.036	-0.017	14.870	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.069	-0.031	9.581	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.824	0.906	7.128	0.551	0.551	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.025	0.001	6.699	-0.277	-0.277	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.009	0.015	5.345	0.062	0.062	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.042	-0.021	6.347	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.029	0.020	7.268	0.071	0.071	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.987	0.991	10.026	0.114	0.114	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.016	0.012	13.803	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.017	-0.008	16.287	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.055	0.016	28.170	0.000	0.000	0.000	0.000	0.000	0.000
40	A	60	ALA	0	0.013	0.014	25.388	0.004	0.004	0.000	0.000	0.000	0.000
41	A	61	VAL	0	-0.025	-0.017	21.249	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	62	ALA	0	0.005	-0.013	19.529	0.009	0.009	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.019	0.004	20.333	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	64	ALA	0	0.031	-0.004	18.489	0.006	0.006	0.000	0.000	0.000	0.000
45	A	65	VAL	0	-0.019	0.005	19.661	0.000	0.000	0.000	0.000	0.000	0.000
46	A	66	GLU	-1	-0.929	-0.997	18.415	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	67	GLY	0	0.046	0.043	19.992	0.005	0.005	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.924	-0.953	20.450	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	69	GLY	0	-0.037	-0.005	17.753	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.054	-0.020	15.161	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	71	LEU	0	0.011	0.005	13.691	0.018	0.018	0.000	0.000	0.000	0.000
52	A	72	GLN	0	-0.030	-0.015	14.728	0.000	0.000	0.000	0.000	0.000	0.000
53	A	73	LEU	0	-0.002	-0.018	12.921	0.015	0.015	0.000	0.000	0.000	0.000
54	A	74	HIS	0	0.000	0.019	16.286	0.002	0.002	0.000	0.000	0.000	0.000
55	A	75	LEU	0	0.003	-0.005	13.914	0.006	0.006	0.000	0.000	0.000	0.000
56	A	76	ARG	1	0.916	0.961	17.855	-0.049	-0.049	0.000	0.000	0.000	0.000
57	A	77	ARG	1	0.944	0.963	16.162	-0.188	-0.188	0.000	0.000	0.000	0.000
58	A	78	PRO	0	-0.044	-0.007	20.167	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	79	LEU	0	0.025	-0.001	17.740	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	80	TRP	0	-0.001	0.010	13.126	0.022	0.022	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.942	0.957	13.414	-0.117	-0.117	0.000	0.000	0.000	0.000
62	A	82	LEU	0	0.047	0.019	8.418	0.047	0.047	0.000	0.000	0.000	0.000
63	A	83	ASP	-1	-0.840	-0.935	8.065	0.355	0.355	0.000	0.000	0.000	0.000
64	A	84	ASP	-1	-0.906	-0.937	8.190	0.528	0.528	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.040	-0.028	7.554	0.090	0.090	0.000	0.000	0.000	0.000
66	A	86	LEU	0	0.008	-0.004	3.964	-0.747	-0.075	0.079	-0.162	-0.590	0.001
67	A	87	ALA	0	0.006	0.013	3.853	0.842	2.036	0.173	-0.504	-0.864	-0.005
68	A	88	LEU	0	-0.042	-0.027	6.366	-0.071	-0.022	-0.001	-0.003	-0.044	0.000
69	A	89	TYR	0	-0.040	-0.034	2.089	-0.976	-0.753	1.775	-0.518	-1.480	-0.003
70	A	90	ALA	0	0.020	0.020	3.023	-2.769	-1.260	2.450	-1.843	-2.117	-0.001
71	A	91	PRO	0	-0.035	-0.020	3.914	-0.507	-1.967	0.001	1.731	-0.273	0.000
72	A	92	LEU	0	-0.016	0.004	4.714	-0.264	-0.177	-0.001	-0.004	-0.082	0.000
73	A	93	ARG	1	0.942	0.977	4.663	-0.063	0.043	-0.001	-0.008	-0.097	0.000
74	A	94	LEU	0	0.011	0.004	2.185	-0.200	-0.221	2.720	-0.546	-2.153	-0.003
75	A	95	ASP	-1	-0.838	-0.904	4.027	-0.897	-0.496	0.003	-0.068	-0.337	0.000
76	A	96	LEU	0	-0.035	-0.027	5.374	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	97	VAL	0	-0.002	0.004	2.598	-0.699	-0.174	1.174	-0.272	-1.426	-0.001
78	A	98	LEU	0	0.007	0.016	5.371	0.028	0.028	-0.001	-0.001	0.003	0.000
79	A	99	VAL	0	-0.008	-0.020	7.686	0.128	0.128	0.000	0.000	0.000	0.000
80	A	100	GLU	-1	-0.845	-0.931	10.379	-0.177	-0.177	0.000	0.000	0.000	0.000
81	A	101	GLY	0	-0.034	-0.015	14.168	0.044	0.044	0.000	0.000	0.000	0.000
82	A	102	TYR	0	0.042	-0.010	12.708	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	103	LYS	1	0.984	0.992	14.056	0.059	0.059	0.000	0.000	0.000	0.000
84	A	104	GLN	0	0.018	0.022	15.309	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	105	GLU	-1	-0.934	-0.961	10.680	-0.111	-0.111	0.000	0.000	0.000	0.000
86	A	106	ARG	1	0.955	0.967	11.454	0.217	0.217	0.000	0.000	0.000	0.000
87	A	107	HIS	0	0.064	0.058	5.926	-0.276	-0.276	0.000	0.000	0.000	0.000
88	A	108	PRO	0	-0.029	0.004	8.380	0.165	0.165	0.000	0.000	0.000	0.000
89	A	109	LYS	1	0.825	0.909	11.202	0.273	0.273	0.000	0.000	0.000	0.000
90	A	110	VAL	0	0.041	0.034	13.849	0.028	0.028	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.027	-0.030	16.535	0.002	0.002	0.000	0.000	0.000	0.000
92	A	112	LEU	0	-0.019	0.004	18.868	0.006	0.006	0.000	0.000	0.000	0.000
93	A	113	VAL	0	-0.045	-0.033	21.939	0.005	0.005	0.000	0.000	0.000	0.000
94	A	114	ARG	1	0.802	0.852	25.507	0.074	0.074	0.000	0.000	0.000	0.000
95	A	115	SER	0	0.037	0.018	28.714	0.003	0.003	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.743	-0.873	29.533	-0.078	-0.078	0.000	0.000	0.000	0.000
97	A	117	GLU	-1	-0.948	-0.969	30.667	-0.055	-0.055	0.000	0.000	0.000	0.000
98	A	118	ASP	-1	-0.809	-0.880	26.518	-0.083	-0.083	0.000	0.000	0.000	0.000
99	A	119	TRP	0	0.010	-0.013	22.555	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	120	ALA	0	0.065	0.045	26.600	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	121	SER	0	-0.067	-0.017	27.003	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	122	LEU	0	-0.083	-0.051	21.634	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	123	GLN	0	0.009	0.009	22.070	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	124	HIS	0	-0.007	-0.001	23.298	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	125	LEU	0	-0.062	-0.014	17.967	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	126	ALA	0	-0.002	-0.008	15.740	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	127	ASN	0	-0.026	-0.039	11.370	0.025	0.025	0.000	0.000	0.000	0.000
108	A	128	ILE	0	0.022	0.028	14.926	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	129	ARG	1	0.858	0.918	11.762	0.367	0.367	0.000	0.000	0.000	0.000
110	A	130	ALA	0	0.027	0.020	17.342	0.020	0.020	0.000	0.000	0.000	0.000
111	A	131	VAL	0	-0.003	0.008	19.398	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	132	ILE	0	-0.014	0.017	19.606	0.004	0.004	0.000	0.000	0.000	0.000
113	A	133	ALA	0	0.011	-0.010	23.172	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	134	TRP	0	-0.075	-0.033	26.519	0.004	0.004	0.000	0.000	0.000	0.000
115	A	135	GLU	-1	-0.901	-0.950	29.590	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	136	PRO	0	-0.041	-0.017	30.383	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	137	LEU	0	-0.001	-0.005	27.018	0.000	0.000	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.927	-0.958	31.546	-0.050	-0.050	0.000	0.000	0.000	0.000
119	A	139	GLY	0	-0.037	-0.012	32.147	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	140	PRO	0	-0.031	-0.025	31.073	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	141	LEU	0	0.054	0.027	24.893	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.046	-0.014	24.257	0.001	0.001	0.000	0.000	0.000	0.000
123	A	143	HIS	1	0.841	0.911	20.573	0.145	0.145	0.000	0.000	0.000	0.000
124	A	144	PRO	0	0.076	0.058	21.417	0.009	0.009	0.000	0.000	0.000	0.000
125	A	145	VAL	0	0.026	0.001	23.151	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	146	PHE	0	0.035	0.026	21.196	0.002	0.002	0.000	0.000	0.000	0.000
127	A	147	SER	0	0.062	0.037	25.566	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	148	LEU	0	0.010	-0.021	23.526	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	149	ALA	0	-0.048	-0.032	25.540	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.867	-0.935	26.620	-0.097	-0.097	0.000	0.000	0.000	0.000
131	A	151	ASP	-1	-0.886	-0.959	22.599	-0.130	-0.130	0.000	0.000	0.000	0.000
132	A	152	ASP	-1	-0.892	-0.950	22.959	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	153	GLU	-1	-0.976	-0.968	24.552	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	154	TYR	0	-0.070	-0.059	19.826	-0.019	-0.019	0.000	0.000	0.000	0.000
135	A	155	ILE	0	-0.025	-0.007	17.888	-0.030	-0.030	0.000	0.000	0.000	0.000
136	A	156	PRO	0	0.010	0.004	17.931	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	157	TRP	0	0.047	0.028	17.295	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	158	LEU	0	-0.008	-0.012	14.751	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	159	MET	0	-0.038	-0.010	13.647	-0.066	-0.066	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.035	-0.019	13.995	0.023	0.023	0.000	0.000	0.000	0.000
141	A	161	GLU	-1	-0.936	-0.959	13.836	-0.184	-0.184	0.000	0.000	0.000	0.000
142	A	162	VAL	0	-0.071	-0.030	8.323	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	163	ARG	1	1.009	0.992	9.782	0.195	0.195	0.000	0.000	0.000	0.000
144	A	164	THR	0	-0.142	-0.035	11.793	0.088	0.088	0.000	0.000	0.000	0.000
145	A	165	ARG	1	0.859	0.933	6.487	0.134	0.134	0.000	0.000	0.000	0.000

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