FMO DATABASE

FMODB ID: 5264Z

Calculation Name: 5LSJ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LSJ

Chain ID: B

ChEMBL ID:

UniProt ID: Q03188

Base Structure: X-ray

Registration Date: 2023-09-19

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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1170386.092056
FMO2-HF: Nuclear repulsion	1099936.908061
FMO2-HF: Total energy	-70449.183995
FMO2-MP2: Total energy	-70655.251687

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(B:31:THR)

Summations of interaction energy for fragment #1(B:31:THR)

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.
-16.152	-9.486	0.984	-3.677	-3.973	-0.01

Interaction energy analysis for fragmet #1(B:31:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : 0.003

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	B	33	SER	0	-0.011	-0.005	2.702	-5.706	-1.866	0.134	-2.023	-1.951	0.008
4	B	34	ARG	1	0.983	0.988	4.326	0.985	1.210	0.000	-0.033	-0.192	0.000
5	B	35	VAL	0	0.015	-0.001	6.685	0.125	0.125	0.000	0.000	0.000	0.000
6	B	36	LYS	1	0.882	0.927	7.870	-0.932	-0.932	0.000	0.000	0.000	0.000
7	B	37	LEU	0	-0.005	0.019	4.934	0.062	0.062	0.000	0.000	0.000	0.000
8	B	38	LEU	0	0.045	0.027	8.905	-0.075	-0.075	0.000	0.000	0.000	0.000
9	B	39	ASP	-1	-0.735	-0.855	12.214	0.568	0.568	0.000	0.000	0.000	0.000
10	B	40	THR	0	-0.014	-0.016	10.862	-0.017	-0.017	0.000	0.000	0.000	0.000
11	B	41	MET	0	-0.056	-0.026	11.172	-0.116	-0.116	0.000	0.000	0.000	0.000
12	B	42	VAL	0	0.031	0.016	14.548	-0.074	-0.074	0.000	0.000	0.000	0.000
13	B	43	ASP	-1	-0.808	-0.881	16.254	0.525	0.525	0.000	0.000	0.000	0.000
14	B	44	THR	0	-0.095	-0.051	15.771	-0.034	-0.034	0.000	0.000	0.000	0.000
15	B	45	PHE	0	-0.004	-0.006	18.326	-0.055	-0.055	0.000	0.000	0.000	0.000
16	B	46	LEU	0	0.037	0.023	20.603	-0.045	-0.045	0.000	0.000	0.000	0.000
17	B	47	GLN	0	-0.024	-0.003	17.997	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	48	LYS	1	0.904	0.947	20.550	-0.497	-0.497	0.000	0.000	0.000	0.000
19	B	49	LEU	0	0.004	0.001	24.210	-0.029	-0.029	0.000	0.000	0.000	0.000
20	B	50	VAL	0	-0.026	-0.021	26.104	-0.020	-0.020	0.000	0.000	0.000	0.000
21	B	51	ALA	0	-0.047	-0.004	26.389	-0.012	-0.012	0.000	0.000	0.000	0.000
22	B	52	ALA	0	-0.045	-0.019	28.228	-0.021	-0.021	0.000	0.000	0.000	0.000
23	B	53	GLY	0	0.071	0.027	30.793	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	54	SER	0	0.047	0.050	32.405	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	55	TYR	0	0.004	0.005	33.405	-0.007	-0.007	0.000	0.000	0.000	0.000
26	B	56	GLN	0	-0.015	-0.024	36.354	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	57	ARG	1	0.851	0.919	35.670	-0.171	-0.171	0.000	0.000	0.000	0.000
28	B	58	PHE	0	0.029	0.030	36.943	-0.006	-0.006	0.000	0.000	0.000	0.000
29	B	59	THR	0	0.027	0.000	38.745	-0.010	-0.010	0.000	0.000	0.000	0.000
30	B	60	ASP	-1	-0.949	-0.986	40.817	0.130	0.130	0.000	0.000	0.000	0.000
31	B	61	CYS	0	0.003	0.010	40.674	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	62	TYR	0	-0.007	0.002	40.918	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	63	LYS	1	0.904	0.959	44.051	-0.120	-0.120	0.000	0.000	0.000	0.000
34	B	64	CYS	0	-0.020	0.001	47.507	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	65	PHE	0	0.044	0.013	45.083	0.002	0.002	0.000	0.000	0.000	0.000
36	B	66	TYR	0	0.016	0.001	43.615	0.001	0.001	0.000	0.000	0.000	0.000
37	B	67	GLN	0	-0.033	-0.028	47.306	0.000	0.000	0.000	0.000	0.000	0.000
38	B	68	LEU	0	-0.038	-0.007	50.284	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	69	GLN	0	0.028	0.011	48.594	0.003	0.003	0.000	0.000	0.000	0.000
40	B	70	PRO	0	0.042	0.008	45.812	0.003	0.003	0.000	0.000	0.000	0.000
41	B	71	ALA	0	0.024	0.018	44.028	0.006	0.006	0.000	0.000	0.000	0.000
42	B	72	MET	0	0.043	0.023	43.227	0.005	0.005	0.000	0.000	0.000	0.000
43	B	73	THR	0	-0.007	0.004	42.870	0.007	0.007	0.000	0.000	0.000	0.000
44	B	74	GLN	0	-0.050	-0.023	36.582	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	75	GLN	0	0.059	0.041	38.441	0.004	0.004	0.000	0.000	0.000	0.000
46	B	76	ILE	0	-0.044	-0.028	38.529	0.005	0.005	0.000	0.000	0.000	0.000
47	B	77	TYR	0	-0.001	-0.013	32.852	0.004	0.004	0.000	0.000	0.000	0.000
48	B	78	ASP	-1	-0.796	-0.908	34.287	0.195	0.195	0.000	0.000	0.000	0.000
49	B	79	LYS	1	0.879	0.939	33.575	-0.120	-0.120	0.000	0.000	0.000	0.000
50	B	80	PHE	0	-0.052	-0.026	32.957	0.003	0.003	0.000	0.000	0.000	0.000
51	B	81	ILE	0	0.008	0.009	29.377	0.005	0.005	0.000	0.000	0.000	0.000
52	B	82	ALA	0	0.031	0.021	29.358	0.014	0.014	0.000	0.000	0.000	0.000
53	B	83	GLN	0	0.043	0.025	29.102	0.004	0.004	0.000	0.000	0.000	0.000
54	B	84	LEU	0	0.005	0.019	28.096	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	85	GLN	0	-0.027	-0.027	24.409	-0.006	-0.006	0.000	0.000	0.000	0.000
56	B	86	THR	0	-0.033	-0.052	24.637	0.012	0.012	0.000	0.000	0.000	0.000
57	B	87	SER	0	0.034	0.039	26.061	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	88	ILE	0	-0.005	-0.008	23.140	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	89	ARG	1	0.828	0.882	19.560	-0.432	-0.432	0.000	0.000	0.000	0.000
60	B	90	GLU	-1	-0.920	-0.957	21.575	0.177	0.177	0.000	0.000	0.000	0.000
61	B	91	GLU	-1	-0.887	-0.923	23.830	0.096	0.096	0.000	0.000	0.000	0.000
62	B	92	ILE	0	-0.075	-0.050	17.105	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	93	SER	0	-0.084	-0.073	18.901	0.004	0.004	0.000	0.000	0.000	0.000
64	B	94	ASP	-1	-0.846	-0.904	19.941	0.078	0.078	0.000	0.000	0.000	0.000
65	B	95	ILE	0	-0.092	-0.044	19.464	-0.027	-0.027	0.000	0.000	0.000	0.000
66	B	96	LYS	1	0.791	0.885	14.129	-0.389	-0.389	0.000	0.000	0.000	0.000
67	B	97	GLU	-1	-0.954	-0.979	17.750	0.029	0.029	0.000	0.000	0.000	0.000
68	B	98	GLU	-1	-0.971	-0.965	20.434	-0.067	-0.067	0.000	0.000	0.000	0.000
69	B	99	GLY	0	0.057	0.025	20.126	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	100	ASN	0	-0.076	-0.046	17.541	-0.027	-0.027	0.000	0.000	0.000	0.000
71	B	101	LEU	0	0.060	0.038	15.212	-0.066	-0.066	0.000	0.000	0.000	0.000
72	B	102	GLU	-1	-0.864	-0.942	12.477	0.169	0.169	0.000	0.000	0.000	0.000
73	B	103	ALA	0	0.005	0.012	11.600	-0.091	-0.091	0.000	0.000	0.000	0.000
74	B	104	VAL	0	-0.010	-0.005	12.509	-0.142	-0.142	0.000	0.000	0.000	0.000
75	B	105	LEU	0	-0.012	-0.008	9.550	-0.146	-0.146	0.000	0.000	0.000	0.000
76	B	106	ASN	0	-0.011	-0.012	7.716	-0.314	-0.314	0.000	0.000	0.000	0.000
77	B	107	ALA	0	-0.031	-0.009	8.139	-0.410	-0.410	0.000	0.000	0.000	0.000
78	B	108	LEU	0	-0.027	-0.012	8.997	-0.171	-0.171	0.000	0.000	0.000	0.000
79	B	109	ASP	-1	-0.776	-0.897	4.165	-2.327	-2.207	-0.001	-0.025	-0.094	0.000
80	B	110	LYS	1	0.842	0.909	5.815	0.480	0.480	0.000	0.000	0.000	0.000
81	B	111	ILE	0	-0.007	-0.003	7.811	-0.099	-0.099	0.000	0.000	0.000	0.000
82	B	112	VAL	0	-0.097	-0.049	5.037	0.231	0.231	0.000	0.000	0.000	0.000
83	B	113	GLU	-1	-0.939	-0.983	2.968	-10.652	-8.171	0.851	-1.596	-1.736	-0.018
84	B	114	GLU	-1	-0.879	-0.924	5.924	-0.976	-0.976	0.000	0.000	0.000	0.000
85	B	115	GLY	0	-0.007	0.010	9.502	0.251	0.251	0.000	0.000	0.000	0.000
86	B	116	LYS	1	0.862	0.934	5.466	2.428	2.428	0.000	0.000	0.000	0.000
87	B	117	VAL	0	0.014	0.006	9.265	0.027	0.027	0.000	0.000	0.000	0.000
88	B	118	ARG	1	0.969	0.996	12.290	0.723	0.723	0.000	0.000	0.000	0.000
89	B	119	LYS	1	0.918	0.946	10.192	0.937	0.937	0.000	0.000	0.000	0.000
90	B	120	GLU	-1	-0.892	-0.927	14.264	-0.300	-0.300	0.000	0.000	0.000	0.000
91	B	121	PRO	0	-0.051	-0.040	16.750	-0.056	-0.056	0.000	0.000	0.000	0.000
92	B	122	ALA	0	0.003	0.006	16.552	0.014	0.014	0.000	0.000	0.000	0.000
93	B	123	TRP	0	0.005	0.007	18.508	0.024	0.024	0.000	0.000	0.000	0.000
94	B	124	ARG	1	0.930	0.965	15.189	0.409	0.409	0.000	0.000	0.000	0.000
95	B	125	PRO	0	0.034	0.016	22.363	0.015	0.015	0.000	0.000	0.000	0.000
96	B	126	SER	0	-0.031	-0.007	25.435	0.019	0.019	0.000	0.000	0.000	0.000
97	B	127	GLY	0	0.047	0.024	28.170	0.014	0.014	0.000	0.000	0.000	0.000
98	B	128	ILE	0	-0.041	-0.009	30.471	0.012	0.012	0.000	0.000	0.000	0.000
99	B	129	PRO	0	0.043	0.004	31.980	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	130	GLU	-1	-0.845	-0.920	33.040	-0.135	-0.135	0.000	0.000	0.000	0.000
101	B	131	LYS	1	0.933	0.969	30.056	0.164	0.164	0.000	0.000	0.000	0.000
102	B	132	ASP	-1	-0.843	-0.946	28.038	-0.219	-0.219	0.000	0.000	0.000	0.000
103	B	133	LEU	0	0.021	0.006	29.766	-0.014	-0.014	0.000	0.000	0.000	0.000
104	B	134	HIS	0	-0.036	-0.024	32.243	-0.006	-0.006	0.000	0.000	0.000	0.000
105	B	135	SER	0	-0.027	-0.012	27.901	-0.007	-0.007	0.000	0.000	0.000	0.000
106	B	136	VAL	0	-0.055	-0.025	27.726	-0.011	-0.011	0.000	0.000	0.000	0.000
107	B	137	MET	0	-0.021	-0.017	29.572	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	138	ALA	0	0.012	0.027	31.660	0.008	0.008	0.000	0.000	0.000	0.000
109	B	139	PRO	0	0.020	-0.001	29.670	0.010	0.010	0.000	0.000	0.000	0.000
110	B	140	TYR	0	0.030	0.009	30.830	0.006	0.006	0.000	0.000	0.000	0.000
111	B	141	PHE	0	0.050	0.023	35.420	0.010	0.010	0.000	0.000	0.000	0.000
112	B	142	LEU	0	-0.033	-0.003	33.452	0.009	0.009	0.000	0.000	0.000	0.000
113	B	143	GLN	0	0.044	0.024	35.088	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	144	GLN	0	-0.014	0.004	37.950	0.004	0.004	0.000	0.000	0.000	0.000
115	B	145	ARG	1	0.768	0.835	38.089	0.157	0.157	0.000	0.000	0.000	0.000
116	B	146	ASP	-1	-0.764	-0.870	38.964	-0.148	-0.148	0.000	0.000	0.000	0.000
117	B	147	THR	0	-0.064	-0.040	41.200	0.005	0.005	0.000	0.000	0.000	0.000
118	B	148	LEU	0	-0.011	-0.013	43.536	0.006	0.006	0.000	0.000	0.000	0.000
119	B	149	ARG	0	0.060	0.067	42.853	0.002	0.002	0.000	0.000	0.000	0.000
120	B	150	ARG	1	0.960	0.980	43.829	0.127	0.127	0.000	0.000	0.000	0.000
121	B	151	HIS	0	-0.021	-0.012	47.041	0.005	0.005	0.000	0.000	0.000	0.000
122	B	152	VAL	0	0.012	0.008	49.610	0.004	0.004	0.000	0.000	0.000	0.000
123	B	153	GLN	0	0.022	0.015	49.178	0.005	0.005	0.000	0.000	0.000	0.000
124	B	154	LYS	1	0.836	0.915	51.022	0.087	0.087	0.000	0.000	0.000	0.000
125	B	155	GLN	0	-0.045	-0.034	52.737	0.002	0.002	0.000	0.000	0.000	0.000
126	B	156	GLU	-1	-0.919	-0.955	53.802	-0.083	-0.083	0.000	0.000	0.000	0.000
127	B	157	ALA	0	0.014	0.009	54.741	0.003	0.003	0.000	0.000	0.000	0.000
128	B	158	GLU	-1	-0.870	-0.929	56.629	-0.073	-0.073	0.000	0.000	0.000	0.000
129	B	159	ASN	0	0.014	-0.005	58.820	0.004	0.004	0.000	0.000	0.000	0.000
130	B	160	GLN	0	-0.062	-0.021	59.576	0.002	0.002	0.000	0.000	0.000	0.000
131	B	161	GLN	0	-0.013	-0.008	60.043	0.001	0.001	0.000	0.000	0.000	0.000
132	B	162	LEU	0	-0.004	0.001	62.747	0.003	0.003	0.000	0.000	0.000	0.000
133	B	163	ALA	0	0.012	-0.003	64.367	0.003	0.003	0.000	0.000	0.000	0.000
134	B	164	ASP	-1	-0.848	-0.909	64.171	-0.059	-0.059	0.000	0.000	0.000	0.000
135	B	165	ALA	0	-0.021	-0.013	67.040	0.002	0.002	0.000	0.000	0.000	0.000
136	B	166	VAL	0	-0.014	-0.007	68.774	0.002	0.002	0.000	0.000	0.000	0.000
137	B	167	LEU	0	-0.058	-0.039	68.638	0.002	0.002	0.000	0.000	0.000	0.000
138	B	168	ALA	0	-0.006	0.000	71.279	0.002	0.002	0.000	0.000	0.000	0.000
139	B	169	GLY	0	0.049	0.022	73.134	0.002	0.002	0.000	0.000	0.000	0.000
140	B	170	ARG	1	0.903	0.950	71.873	0.050	0.050	0.000	0.000	0.000	0.000
141	B	171	ARG	1	1.009	1.002	71.414	0.049	0.049	0.000	0.000	0.000	0.000
142	B	172	GLN	0	-0.041	-0.004	77.076	0.001	0.001	0.000	0.000	0.000	0.000
143	B	173	VAL	0	-0.011	-0.010	79.181	0.001	0.001	0.000	0.000	0.000	0.000
144	B	174	GLU	-1	-0.956	-0.972	79.418	-0.040	-0.040	0.000	0.000	0.000	0.000
145	B	175	GLU	-1	-0.903	-0.958	81.304	-0.038	-0.038	0.000	0.000	0.000	0.000
146	B	176	LEU	0	0.003	-0.001	82.445	0.001	0.001	0.000	0.000	0.000	0.000
147	B	177	GLN	0	-0.021	-0.011	85.060	0.001	0.001	0.000	0.000	0.000	0.000
148	B	178	LEU	0	-0.009	0.002	85.669	0.001	0.001	0.000	0.000	0.000	0.000
149	B	179	GLN	0	0.020	-0.002	85.990	0.001	0.001	0.000	0.000	0.000	0.000
150	B	180	VAL	0	-0.028	-0.008	89.334	0.001	0.001	0.000	0.000	0.000	0.000
151	B	181	GLN	0	0.007	-0.003	90.331	0.001	0.001	0.000	0.000	0.000	0.000
152	B	182	ALA	0	0.002	0.020	91.887	0.001	0.001	0.000	0.000	0.000	0.000
153	B	183	GLN	0	0.021	-0.009	92.824	0.001	0.001	0.000	0.000	0.000	0.000
154	B	184	GLN	0	-0.042	-0.009	95.290	0.000	0.000	0.000	0.000	0.000	0.000
155	B	185	GLN	0	0.006	-0.014	94.036	0.001	0.001	0.000	0.000	0.000	0.000
156	B	186	ALA	0	-0.037	-0.016	97.964	0.001	0.001	0.000	0.000	0.000	0.000
157	B	187	TRP	0	-0.006	-0.004	99.447	0.001	0.001	0.000	0.000	0.000	0.000
158	B	188	GLN	0	-0.041	-0.019	99.049	0.000	0.000	0.000	0.000	0.000	0.000
159	B	189	ALA	0	-0.015	0.001	102.442	0.001	0.001	0.000	0.000	0.000	0.000
160	B	190	LEU	0	0.029	0.007	104.193	0.001	0.001	0.000	0.000	0.000	0.000
161	B	191	HIS	0	0.018	0.019	106.863	0.001	0.001	0.000	0.000	0.000	0.000
162	B	192	ARG	1	0.833	0.885	104.582	0.024	0.024	0.000	0.000	0.000	0.000
163	B	193	GLU	-1	-0.739	-0.847	108.280	-0.022	-0.022	0.000	0.000	0.000	0.000
164	B	194	GLN	0	-0.016	-0.009	110.192	0.000	0.000	0.000	0.000	0.000	0.000
165	B	195	ARG	1	0.898	0.953	111.025	0.021	0.021	0.000	0.000	0.000	0.000
166	B	196	GLU	-1	-0.943	-0.965	114.162	-0.020	-0.020	0.000	0.000	0.000	0.000
167	B	197	LEU	0	0.015	0.013	115.764	0.000	0.000	0.000	0.000	0.000	0.000
168	B	198	VAL	0	-0.019	-0.028	117.328	0.000	0.000	0.000	0.000	0.000	0.000
169	B	199	ALA	0	-0.103	-0.055	118.498	0.000	0.000	0.000	0.000	0.000	0.000
170	B	200	VAL	0	0.020	0.015	119.984	0.000	0.000	0.000	0.000	0.000	0.000
171	B	201	LEU	0	-0.063	-0.016	121.830	0.000	0.000	0.000	0.000	0.000	0.000
172	B	202	ARG	1	0.928	0.972	120.204	0.018	0.018	0.000	0.000	0.000	0.000
173	B	203	GLU	-1	-0.986	-0.985	125.081	-0.016	-0.016	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:31:THR)