FMO DATABASE

FMODB ID: K3MJ3

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	OptHSide
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	-1349026.831453
FMO2-HF: Nuclear repulsion	1291664.110893
FMO2-HF: Total energy	-57362.720559
FMO2-MP2: Total energy	-57532.945786

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.
-7.586	0.066000000000001	9.314	-4.141	-12.823	-0.009

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 : 0.054 / q_NPA : 0.032

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	-0.019	-0.011	2.342	-0.258	1.948	1.323	-1.356	-2.173	0.003
4	A	4	TRP	0	0.046	0.018	4.802	-0.139	-0.065	-0.001	-0.013	-0.060	0.000
5	A	5	GLN	0	-0.051	-0.046	8.595	0.175	0.175	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.027	0.027	11.222	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.049	-0.034	14.652	0.076	0.076	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.131	0.065	17.284	-0.023	-0.023	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.050	-0.023	21.002	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.962	0.978	23.783	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	11	HIS	0	0.034	-0.003	25.488	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.042	0.007	22.811	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.073	0.037	23.561	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.893	0.952	18.415	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.016	-0.007	18.621	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.054	0.035	20.045	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.030	0.027	16.271	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.062	-0.037	12.164	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.939	-0.969	15.717	-0.038	-0.038	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.848	0.907	17.916	0.115	0.115	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.019	-0.001	11.833	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.012	0.000	12.132	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.001	0.004	14.014	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.017	-0.007	16.390	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.040	0.006	11.298	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.012	-0.012	13.066	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.924	0.974	14.326	0.180	0.180	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.907	-0.932	14.588	-0.317	-0.317	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.031	-0.018	14.593	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	TRP	0	-0.069	-0.034	9.514	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.840	0.920	7.056	0.421	0.421	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.015	-0.007	6.490	-0.217	-0.217	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.022	0.021	5.621	0.065	0.065	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.032	-0.019	6.606	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.031	0.024	8.005	0.131	0.131	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.921	0.955	10.704	-0.205	-0.205	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.011	0.033	14.500	0.014	0.014	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.057	-0.035	16.830	-0.087	-0.087	0.000	0.000	0.000	0.000
39	A	59	GLY	0	0.069	0.023	28.344	0.001	0.001	0.000	0.000	0.000	0.000
40	A	60	ALA	0	0.019	0.027	25.424	0.006	0.006	0.000	0.000	0.000	0.000
41	A	61	VAL	0	-0.021	-0.022	21.394	0.003	0.003	0.000	0.000	0.000	0.000
42	A	62	ALA	0	0.009	-0.005	19.520	0.031	0.031	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.018	-0.003	20.310	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	64	ALA	0	0.032	0.001	18.326	0.032	0.032	0.000	0.000	0.000	0.000
45	A	65	VAL	0	-0.023	-0.002	19.448	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	66	GLU	-1	-0.932	-0.995	17.770	0.180	0.180	0.000	0.000	0.000	0.000
47	A	67	GLY	0	0.043	0.037	19.564	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.925	-0.953	20.015	0.083	0.083	0.000	0.000	0.000	0.000
49	A	69	GLY	0	-0.032	-0.002	17.153	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	70	LEU	0	-0.058	-0.022	14.889	0.012	0.012	0.000	0.000	0.000	0.000
51	A	71	LEU	0	0.016	0.007	13.350	0.009	0.009	0.000	0.000	0.000	0.000
52	A	72	GLN	0	-0.007	0.004	14.491	0.029	0.029	0.000	0.000	0.000	0.000
53	A	73	LEU	0	0.003	-0.010	13.036	0.001	0.001	0.000	0.000	0.000	0.000
54	A	74	HIS	0	-0.020	0.000	16.356	0.026	0.026	0.000	0.000	0.000	0.000
55	A	75	LEU	0	-0.005	-0.006	14.029	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	76	ARG	1	0.884	0.938	17.996	-0.229	-0.229	0.000	0.000	0.000	0.000
57	A	77	ARG	1	0.871	0.925	14.493	-0.648	-0.648	0.000	0.000	0.000	0.000
58	A	78	PRO	0	-0.017	-0.004	20.101	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	79	LEU	0	0.013	-0.003	18.006	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	80	TRP	0	-0.001	0.003	13.036	0.055	0.055	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.962	0.982	13.286	-0.427	-0.427	0.000	0.000	0.000	0.000
62	A	82	LEU	0	0.045	0.018	8.190	0.106	0.106	0.000	0.000	0.000	0.000
63	A	83	ASP	-1	-0.847	-0.939	8.143	1.054	1.054	0.000	0.000	0.000	0.000
64	A	84	ASP	-1	-0.875	-0.926	8.249	1.155	1.155	0.000	0.000	0.000	0.000
65	A	85	VAL	0	-0.021	-0.016	7.861	0.139	0.139	0.000	0.000	0.000	0.000
66	A	86	LEU	0	0.009	-0.002	3.975	-0.491	0.256	0.077	-0.186	-0.638	0.001
67	A	87	ALA	0	-0.002	0.009	3.824	1.928	2.980	0.247	-0.466	-0.832	-0.005
68	A	88	LEU	0	-0.037	-0.023	6.411	-0.144	-0.103	-0.001	-0.003	-0.036	0.000
69	A	89	TYR	0	-0.036	-0.039	2.300	-1.572	-0.705	0.925	-0.387	-1.404	0.001
70	A	90	ALA	0	0.026	0.023	2.441	-4.114	-2.398	3.260	-2.088	-2.888	-0.009
71	A	91	PRO	0	-0.025	-0.015	3.400	-1.084	-2.117	0.020	1.440	-0.427	-0.002
72	A	92	LEU	0	-0.024	0.001	4.052	-0.412	-0.254	-0.001	-0.019	-0.138	0.000
73	A	93	ARG	1	0.948	0.976	4.212	-0.281	-0.127	-0.001	-0.020	-0.134	0.000
74	A	94	LEU	0	0.005	0.005	2.152	-0.522	-0.450	2.931	-0.584	-2.419	0.002
75	A	95	ASP	-1	-0.838	-0.904	3.583	-1.506	-0.974	0.015	-0.155	-0.392	-0.001
76	A	96	LEU	0	-0.037	-0.023	5.203	-0.462	-0.462	0.000	0.000	0.000	0.000
77	A	97	VAL	0	-0.005	0.001	2.964	-0.738	0.328	0.520	-0.304	-1.282	0.001
78	A	98	LEU	0	0.005	0.019	5.487	-0.305	-0.305	0.000	0.000	0.000	0.000
79	A	99	VAL	0	-0.002	-0.019	7.454	0.228	0.228	0.000	0.000	0.000	0.000
80	A	100	GLU	-1	-0.776	-0.886	10.236	-0.094	-0.094	0.000	0.000	0.000	0.000
81	A	101	GLY	0	-0.038	-0.019	13.998	0.064	0.064	0.000	0.000	0.000	0.000
82	A	102	TYR	0	0.035	-0.010	12.358	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	103	LYS	1	0.990	0.997	13.812	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	104	GLN	0	-0.019	-0.010	14.699	-0.073	-0.073	0.000	0.000	0.000	0.000
85	A	105	GLU	-1	-0.893	-0.930	10.642	0.109	0.109	0.000	0.000	0.000	0.000
86	A	106	ARG	1	0.958	0.964	11.529	0.268	0.268	0.000	0.000	0.000	0.000
87	A	107	HIS	0	0.050	0.046	6.041	-0.527	-0.527	0.000	0.000	0.000	0.000
88	A	108	PRO	0	-0.018	0.016	8.287	0.236	0.236	0.000	0.000	0.000	0.000
89	A	109	LYS	1	0.786	0.887	10.909	0.403	0.403	0.000	0.000	0.000	0.000
90	A	110	VAL	0	0.046	0.037	13.537	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.027	-0.029	16.364	0.041	0.041	0.000	0.000	0.000	0.000
92	A	112	LEU	0	-0.022	-0.005	18.570	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	113	VAL	0	-0.056	-0.038	21.784	0.016	0.016	0.000	0.000	0.000	0.000
94	A	114	ARG	1	0.803	0.852	25.282	0.034	0.034	0.000	0.000	0.000	0.000
95	A	115	SER	0	0.039	0.017	28.544	0.001	0.001	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.726	-0.865	29.204	-0.107	-0.107	0.000	0.000	0.000	0.000
97	A	117	GLU	-1	-0.952	-0.971	30.342	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	118	ASP	-1	-0.796	-0.863	26.173	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	119	TRP	0	0.014	-0.010	22.315	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	120	ALA	0	0.052	0.037	26.340	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	121	SER	0	-0.063	-0.019	26.670	0.002	0.002	0.000	0.000	0.000	0.000
102	A	122	LEU	0	-0.079	-0.052	21.075	0.006	0.006	0.000	0.000	0.000	0.000
103	A	123	GLN	0	0.004	0.008	21.848	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	124	HIS	0	-0.016	-0.002	23.181	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	125	LEU	0	-0.066	-0.016	17.853	0.003	0.003	0.000	0.000	0.000	0.000
106	A	126	ALA	0	0.009	-0.003	15.791	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	127	ASN	0	-0.029	-0.034	11.273	0.017	0.017	0.000	0.000	0.000	0.000
108	A	128	ILE	0	0.023	0.027	14.817	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	129	ARG	1	0.864	0.932	12.109	0.853	0.853	0.000	0.000	0.000	0.000
110	A	130	ALA	0	0.021	0.013	17.149	0.014	0.014	0.000	0.000	0.000	0.000
111	A	131	VAL	0	-0.012	0.000	19.194	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	132	ILE	0	-0.010	0.017	19.565	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	133	ALA	0	0.011	-0.006	23.172	0.012	0.012	0.000	0.000	0.000	0.000
114	A	134	TRP	0	-0.064	-0.033	26.469	0.003	0.003	0.000	0.000	0.000	0.000
115	A	135	GLU	-1	-0.891	-0.938	29.583	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	136	PRO	0	-0.029	-0.020	30.271	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	137	LEU	0	-0.014	-0.009	26.752	0.004	0.004	0.000	0.000	0.000	0.000
118	A	138	GLU	-1	-0.934	-0.965	31.288	-0.077	-0.077	0.000	0.000	0.000	0.000
119	A	139	GLY	0	-0.035	-0.011	31.908	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	140	PRO	0	-0.027	-0.021	30.883	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	141	LEU	0	0.042	0.016	25.019	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.047	-0.012	24.329	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	143	HIS	1	0.851	0.917	20.487	0.280	0.280	0.000	0.000	0.000	0.000
124	A	144	PRO	0	0.071	0.058	21.368	0.025	0.025	0.000	0.000	0.000	0.000
125	A	145	VAL	0	0.017	-0.006	23.049	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	146	PHE	0	0.031	0.022	21.177	0.000	0.000	0.000	0.000	0.000	0.000
127	A	147	SER	0	0.063	0.038	25.569	0.010	0.010	0.000	0.000	0.000	0.000
128	A	148	LEU	0	0.004	-0.018	23.455	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	149	ALA	0	-0.038	-0.031	25.425	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	150	ASP	-1	-0.876	-0.936	26.477	-0.157	-0.157	0.000	0.000	0.000	0.000
131	A	151	ASP	-1	-0.848	-0.917	22.183	-0.162	-0.162	0.000	0.000	0.000	0.000
132	A	152	ASP	-1	-0.897	-0.949	22.758	-0.167	-0.167	0.000	0.000	0.000	0.000
133	A	153	GLU	-1	-0.953	-0.964	24.398	-0.214	-0.214	0.000	0.000	0.000	0.000
134	A	154	TYR	0	-0.055	-0.046	19.530	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	155	ILE	0	-0.026	-0.009	17.523	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	156	PRO	0	0.018	0.011	17.728	-0.055	-0.055	0.000	0.000	0.000	0.000
137	A	157	TRP	0	0.043	0.024	17.644	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	158	LEU	0	-0.003	-0.009	14.662	-0.059	-0.059	0.000	0.000	0.000	0.000
139	A	159	MET	0	-0.028	-0.004	13.666	-0.126	-0.126	0.000	0.000	0.000	0.000
140	A	160	ASN	0	-0.038	-0.014	14.311	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	161	GLU	-1	-0.865	-0.937	13.682	-0.734	-0.734	0.000	0.000	0.000	0.000
142	A	162	VAL	0	-0.093	-0.043	8.491	-0.156	-0.156	0.000	0.000	0.000	0.000
143	A	163	ARG	1	0.924	0.947	9.885	0.292	0.292	0.000	0.000	0.000	0.000
144	A	164	THR	0	-0.087	-0.010	11.888	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	165	ARG	1	0.801	0.882	6.685	1.431	1.431	0.000	0.000	0.000	0.000

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