FMO DATABASE

FMODB ID: YZ8J2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1170189.660312
FMO2-HF: Nuclear repulsion	1099739.552919
FMO2-HF: Total energy	-70450.107393
FMO2-MP2: Total energy	-70655.968126

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.
-15.085	-8.615	2.037	-3.721	-4.786	-0.012

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 : 0.003 / 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	B	33	SER	0	-0.033	-0.014	2.940	-5.968	-2.584	0.116	-1.733	-1.768	0.009
4	B	34	ARG	1	0.974	0.990	4.446	1.530	1.785	-0.001	-0.035	-0.220	0.000
5	B	35	VAL	0	0.024	0.008	6.424	0.292	0.292	0.000	0.000	0.000	0.000
6	B	36	LYS	1	0.916	0.955	7.819	-0.760	-0.760	0.000	0.000	0.000	0.000
7	B	37	LEU	0	-0.029	0.009	4.455	0.013	0.126	-0.001	-0.013	-0.098	0.000
8	B	38	LEU	0	0.036	0.015	8.641	-0.046	-0.046	0.000	0.000	0.000	0.000
9	B	39	ASP	-1	-0.749	-0.858	11.766	0.527	0.527	0.000	0.000	0.000	0.000
10	B	40	THR	0	-0.020	-0.026	10.777	-0.024	-0.024	0.000	0.000	0.000	0.000
11	B	41	MET	0	-0.051	-0.012	10.740	-0.097	-0.097	0.000	0.000	0.000	0.000
12	B	42	VAL	0	0.037	0.024	14.312	-0.061	-0.061	0.000	0.000	0.000	0.000
13	B	43	ASP	-1	-0.795	-0.873	16.515	0.446	0.446	0.000	0.000	0.000	0.000
14	B	44	THR	0	-0.086	-0.058	15.554	-0.024	-0.024	0.000	0.000	0.000	0.000
15	B	45	PHE	0	0.002	-0.007	18.123	-0.043	-0.043	0.000	0.000	0.000	0.000
16	B	46	LEU	0	0.022	0.012	20.422	-0.036	-0.036	0.000	0.000	0.000	0.000
17	B	47	GLN	0	0.022	0.006	18.127	-0.035	-0.035	0.000	0.000	0.000	0.000
18	B	48	LYS	1	0.844	0.925	19.964	-0.499	-0.499	0.000	0.000	0.000	0.000
19	B	49	LEU	0	-0.003	0.000	24.582	-0.026	-0.026	0.000	0.000	0.000	0.000
20	B	50	VAL	0	-0.014	0.007	26.172	-0.018	-0.018	0.000	0.000	0.000	0.000
21	B	51	ALA	0	-0.019	0.003	26.951	-0.010	-0.010	0.000	0.000	0.000	0.000
22	B	52	ALA	0	-0.028	-0.012	28.752	-0.019	-0.019	0.000	0.000	0.000	0.000
23	B	53	GLY	0	0.057	0.022	30.783	0.001	0.001	0.000	0.000	0.000	0.000
24	B	54	SER	0	0.005	0.023	31.794	-0.010	-0.010	0.000	0.000	0.000	0.000
25	B	55	TYR	0	0.001	0.001	33.410	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	56	GLN	0	0.050	0.023	36.660	-0.012	-0.012	0.000	0.000	0.000	0.000
27	B	57	ARG	1	0.820	0.897	35.600	-0.156	-0.156	0.000	0.000	0.000	0.000
28	B	58	PHE	0	0.018	0.005	36.990	0.001	0.001	0.000	0.000	0.000	0.000
29	B	59	THR	0	0.016	-0.008	38.955	-0.010	-0.010	0.000	0.000	0.000	0.000
30	B	60	ASP	-1	-0.861	-0.900	40.593	0.119	0.119	0.000	0.000	0.000	0.000
31	B	61	CYS	0	-0.013	0.007	40.591	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	62	TYR	0	-0.002	0.002	40.510	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	63	LYS	1	0.816	0.892	44.337	-0.108	-0.108	0.000	0.000	0.000	0.000
34	B	64	CYS	0	-0.060	-0.029	47.322	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	65	PHE	0	0.064	0.026	44.917	0.001	0.001	0.000	0.000	0.000	0.000
36	B	66	TYR	0	0.038	0.023	43.703	0.000	0.000	0.000	0.000	0.000	0.000
37	B	67	GLN	0	0.001	-0.009	47.330	0.001	0.001	0.000	0.000	0.000	0.000
38	B	68	LEU	0	-0.047	-0.016	49.996	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	69	GLN	0	0.021	0.009	48.910	0.002	0.002	0.000	0.000	0.000	0.000
40	B	70	PRO	0	0.074	0.035	46.239	0.003	0.003	0.000	0.000	0.000	0.000
41	B	71	ALA	0	0.038	0.030	44.032	0.005	0.005	0.000	0.000	0.000	0.000
42	B	72	MET	0	0.041	0.031	43.126	0.005	0.005	0.000	0.000	0.000	0.000
43	B	73	THR	0	-0.033	-0.031	42.883	0.005	0.005	0.000	0.000	0.000	0.000
44	B	74	GLN	0	-0.045	-0.021	36.977	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	75	GLN	0	0.046	0.023	38.454	0.004	0.004	0.000	0.000	0.000	0.000
46	B	76	ILE	0	-0.039	-0.027	38.645	0.003	0.003	0.000	0.000	0.000	0.000
47	B	77	TYR	0	-0.010	-0.014	32.987	0.004	0.004	0.000	0.000	0.000	0.000
48	B	78	ASP	-1	-0.809	-0.914	34.138	0.175	0.175	0.000	0.000	0.000	0.000
49	B	79	LYS	1	0.877	0.936	33.554	-0.106	-0.106	0.000	0.000	0.000	0.000
50	B	80	PHE	0	-0.042	-0.025	32.840	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	81	ILE	0	0.000	0.007	29.330	0.003	0.003	0.000	0.000	0.000	0.000
52	B	82	ALA	0	0.040	0.023	29.266	0.014	0.014	0.000	0.000	0.000	0.000
53	B	83	GLN	0	0.046	0.038	29.069	0.003	0.003	0.000	0.000	0.000	0.000
54	B	84	LEU	0	-0.016	0.003	27.936	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	85	GLN	0	-0.028	-0.027	24.777	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	86	THR	0	-0.046	-0.042	24.375	0.014	0.014	0.000	0.000	0.000	0.000
57	B	87	SER	0	0.034	0.031	25.362	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	88	ILE	0	-0.005	-0.006	22.937	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	89	ARG	1	0.831	0.878	20.143	-0.369	-0.369	0.000	0.000	0.000	0.000
60	B	90	GLU	-1	-0.908	-0.942	21.257	0.146	0.146	0.000	0.000	0.000	0.000
61	B	91	GLU	-1	-0.886	-0.931	23.024	0.066	0.066	0.000	0.000	0.000	0.000
62	B	92	ILE	0	-0.069	-0.044	17.164	-0.009	-0.009	0.000	0.000	0.000	0.000
63	B	93	SER	0	-0.068	-0.054	18.656	0.004	0.004	0.000	0.000	0.000	0.000
64	B	94	ASP	-1	-0.852	-0.923	19.870	0.042	0.042	0.000	0.000	0.000	0.000
65	B	95	ILE	0	-0.038	-0.019	18.737	-0.028	-0.028	0.000	0.000	0.000	0.000
66	B	96	LYS	1	0.767	0.862	13.645	-0.328	-0.328	0.000	0.000	0.000	0.000
67	B	97	GLU	-1	-0.948	-0.975	16.989	-0.009	-0.009	0.000	0.000	0.000	0.000
68	B	98	GLU	-1	-0.997	-0.987	19.702	-0.121	-0.121	0.000	0.000	0.000	0.000
69	B	99	GLY	0	0.058	0.034	19.923	-0.008	-0.008	0.000	0.000	0.000	0.000
70	B	100	ASN	0	-0.101	-0.065	17.288	-0.036	-0.036	0.000	0.000	0.000	0.000
71	B	101	LEU	0	0.033	0.027	15.003	-0.069	-0.069	0.000	0.000	0.000	0.000
72	B	102	GLU	-1	-0.839	-0.939	12.032	0.127	0.127	0.000	0.000	0.000	0.000
73	B	103	ALA	0	-0.004	0.010	10.993	-0.103	-0.103	0.000	0.000	0.000	0.000
74	B	104	VAL	0	0.003	0.000	11.726	-0.164	-0.164	0.000	0.000	0.000	0.000
75	B	105	LEU	0	-0.004	0.004	8.886	-0.169	-0.169	0.000	0.000	0.000	0.000
76	B	106	ASN	0	0.000	-0.012	6.952	-0.387	-0.387	0.000	0.000	0.000	0.000
77	B	107	ALA	0	-0.022	-0.005	7.733	-0.437	-0.437	0.000	0.000	0.000	0.000
78	B	108	LEU	0	-0.019	-0.008	8.574	-0.148	-0.148	0.000	0.000	0.000	0.000
79	B	109	ASP	-1	-0.800	-0.908	3.597	-4.340	-3.657	0.018	-0.337	-0.364	-0.002
80	B	110	LYS	1	0.832	0.900	5.466	0.646	0.646	0.000	0.000	0.000	0.000
81	B	111	ILE	0	0.014	0.009	7.438	-0.032	-0.032	0.000	0.000	0.000	0.000
82	B	112	VAL	0	-0.054	-0.029	4.786	0.092	0.145	-0.001	-0.005	-0.047	0.000
83	B	113	GLU	-1	-0.852	-0.916	2.650	-9.491	-7.605	1.907	-1.581	-2.212	-0.019
84	B	114	GLU	-1	-0.844	-0.897	5.609	-0.926	-0.926	0.000	0.000	0.000	0.000
85	B	115	GLY	0	-0.003	0.009	9.125	0.288	0.288	0.000	0.000	0.000	0.000
86	B	116	LYS	1	0.781	0.870	4.034	3.816	3.912	-0.001	-0.017	-0.077	0.000
87	B	117	VAL	0	-0.013	0.000	8.876	0.217	0.217	0.000	0.000	0.000	0.000
88	B	118	ARG	1	0.967	0.988	12.193	0.666	0.666	0.000	0.000	0.000	0.000
89	B	119	LYS	1	0.886	0.935	10.492	0.878	0.878	0.000	0.000	0.000	0.000
90	B	120	GLU	-1	-0.911	-0.951	13.925	-0.324	-0.324	0.000	0.000	0.000	0.000
91	B	121	PRO	0	-0.021	-0.023	16.323	-0.060	-0.060	0.000	0.000	0.000	0.000
92	B	122	ALA	0	-0.022	0.003	16.636	0.025	0.025	0.000	0.000	0.000	0.000
93	B	123	TRP	0	0.011	0.002	18.401	0.007	0.007	0.000	0.000	0.000	0.000
94	B	124	ARG	1	0.904	0.940	14.780	0.426	0.426	0.000	0.000	0.000	0.000
95	B	125	PRO	0	0.010	0.014	21.845	0.018	0.018	0.000	0.000	0.000	0.000
96	B	126	SER	0	-0.050	-0.040	24.991	0.019	0.019	0.000	0.000	0.000	0.000
97	B	127	GLY	0	0.023	0.007	27.644	0.014	0.014	0.000	0.000	0.000	0.000
98	B	128	ILE	0	-0.047	-0.017	30.352	0.012	0.012	0.000	0.000	0.000	0.000
99	B	129	PRO	0	0.041	0.006	31.543	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	130	GLU	-1	-0.856	-0.914	32.445	-0.141	-0.141	0.000	0.000	0.000	0.000
101	B	131	LYS	1	0.940	0.968	29.799	0.168	0.168	0.000	0.000	0.000	0.000
102	B	132	ASP	-1	-0.768	-0.868	27.748	-0.230	-0.230	0.000	0.000	0.000	0.000
103	B	133	LEU	0	0.018	0.009	29.063	-0.015	-0.015	0.000	0.000	0.000	0.000
104	B	134	HIS	0	-0.036	-0.034	31.573	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	135	SER	0	-0.039	-0.021	27.527	-0.004	-0.004	0.000	0.000	0.000	0.000
106	B	136	VAL	0	-0.033	-0.008	27.429	-0.016	-0.016	0.000	0.000	0.000	0.000
107	B	137	MET	0	-0.009	-0.008	29.274	0.001	0.001	0.000	0.000	0.000	0.000
108	B	138	ALA	0	0.015	0.013	31.737	0.006	0.006	0.000	0.000	0.000	0.000
109	B	139	PRO	0	0.006	-0.005	29.319	0.009	0.009	0.000	0.000	0.000	0.000
110	B	140	TYR	0	0.028	0.016	30.328	0.006	0.006	0.000	0.000	0.000	0.000
111	B	141	PHE	0	0.041	0.014	35.086	0.009	0.009	0.000	0.000	0.000	0.000
112	B	142	LEU	0	-0.044	-0.008	33.165	0.010	0.010	0.000	0.000	0.000	0.000
113	B	143	GLN	0	0.053	0.025	34.472	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	144	GLN	0	-0.010	0.010	37.503	0.004	0.004	0.000	0.000	0.000	0.000
115	B	145	ARG	1	0.783	0.836	37.743	0.154	0.154	0.000	0.000	0.000	0.000
116	B	146	ASP	-1	-0.759	-0.862	38.595	-0.144	-0.144	0.000	0.000	0.000	0.000
117	B	147	THR	0	-0.082	-0.051	40.718	0.006	0.006	0.000	0.000	0.000	0.000
118	B	148	LEU	0	-0.019	-0.012	43.085	0.006	0.006	0.000	0.000	0.000	0.000
119	B	149	ARG	0	0.068	0.064	42.509	0.001	0.001	0.000	0.000	0.000	0.000
120	B	150	ARG	1	0.903	0.957	43.417	0.124	0.124	0.000	0.000	0.000	0.000
121	B	151	HIS	0	0.015	0.002	46.610	0.004	0.004	0.000	0.000	0.000	0.000
122	B	152	VAL	0	0.004	0.011	49.053	0.004	0.004	0.000	0.000	0.000	0.000
123	B	153	GLN	0	0.042	0.026	49.273	0.006	0.006	0.000	0.000	0.000	0.000
124	B	154	LYS	1	0.794	0.889	50.758	0.084	0.084	0.000	0.000	0.000	0.000
125	B	155	GLN	0	-0.038	-0.034	52.434	0.002	0.002	0.000	0.000	0.000	0.000
126	B	156	GLU	-1	-0.925	-0.967	52.930	-0.081	-0.081	0.000	0.000	0.000	0.000
127	B	157	ALA	0	0.022	0.012	54.544	0.003	0.003	0.000	0.000	0.000	0.000
128	B	158	GLU	-1	-0.821	-0.891	56.447	-0.073	-0.073	0.000	0.000	0.000	0.000
129	B	159	ASN	0	0.004	-0.014	58.333	0.005	0.005	0.000	0.000	0.000	0.000
130	B	160	GLN	0	-0.055	-0.019	59.532	0.002	0.002	0.000	0.000	0.000	0.000
131	B	161	GLN	0	0.000	-0.004	59.954	0.002	0.002	0.000	0.000	0.000	0.000
132	B	162	LEU	0	-0.009	0.003	62.646	0.003	0.003	0.000	0.000	0.000	0.000
133	B	163	ALA	0	0.001	0.000	64.114	0.003	0.003	0.000	0.000	0.000	0.000
134	B	164	ASP	-1	-0.832	-0.913	64.097	-0.056	-0.056	0.000	0.000	0.000	0.000
135	B	165	ALA	0	-0.018	-0.003	66.898	0.002	0.002	0.000	0.000	0.000	0.000
136	B	166	VAL	0	-0.001	-0.005	68.633	0.002	0.002	0.000	0.000	0.000	0.000
137	B	167	LEU	0	-0.034	-0.030	68.278	0.002	0.002	0.000	0.000	0.000	0.000
138	B	168	ALA	0	-0.015	0.006	71.108	0.002	0.002	0.000	0.000	0.000	0.000
139	B	169	GLY	0	0.029	0.006	72.910	0.001	0.001	0.000	0.000	0.000	0.000
140	B	170	ARG	1	0.884	0.940	71.444	0.049	0.049	0.000	0.000	0.000	0.000
141	B	171	ARG	1	0.975	0.984	71.325	0.047	0.047	0.000	0.000	0.000	0.000
142	B	172	GLN	0	-0.035	-0.002	77.220	0.001	0.001	0.000	0.000	0.000	0.000
143	B	173	VAL	0	-0.011	-0.004	78.958	0.001	0.001	0.000	0.000	0.000	0.000
144	B	174	GLU	-1	-0.933	-0.965	79.069	-0.038	-0.038	0.000	0.000	0.000	0.000
145	B	175	GLU	-1	-0.862	-0.932	81.421	-0.036	-0.036	0.000	0.000	0.000	0.000
146	B	176	LEU	0	0.008	0.002	82.490	0.001	0.001	0.000	0.000	0.000	0.000
147	B	177	GLN	0	-0.017	-0.009	84.944	0.001	0.001	0.000	0.000	0.000	0.000
148	B	178	LEU	0	-0.023	-0.003	85.374	0.001	0.001	0.000	0.000	0.000	0.000
149	B	179	GLN	0	-0.023	-0.030	85.266	0.001	0.001	0.000	0.000	0.000	0.000
150	B	180	VAL	0	-0.012	-0.003	89.208	0.001	0.001	0.000	0.000	0.000	0.000
151	B	181	GLN	0	0.008	0.005	89.461	0.001	0.001	0.000	0.000	0.000	0.000
152	B	182	ALA	0	0.017	0.019	91.893	0.001	0.001	0.000	0.000	0.000	0.000
153	B	183	GLN	0	0.004	-0.005	92.201	0.001	0.001	0.000	0.000	0.000	0.000
154	B	184	GLN	0	-0.043	-0.016	95.054	0.000	0.000	0.000	0.000	0.000	0.000
155	B	185	GLN	0	-0.005	-0.017	93.599	0.001	0.001	0.000	0.000	0.000	0.000
156	B	186	ALA	0	-0.024	-0.009	97.848	0.001	0.001	0.000	0.000	0.000	0.000
157	B	187	TRP	0	-0.010	-0.003	99.079	0.001	0.001	0.000	0.000	0.000	0.000
158	B	188	GLN	0	-0.023	-0.020	98.871	0.000	0.000	0.000	0.000	0.000	0.000
159	B	189	ALA	0	-0.022	-0.004	102.206	0.001	0.001	0.000	0.000	0.000	0.000
160	B	190	LEU	0	0.026	0.009	103.958	0.001	0.001	0.000	0.000	0.000	0.000
161	B	191	HIS	0	0.043	0.037	106.634	0.001	0.001	0.000	0.000	0.000	0.000
162	B	192	ARG	1	0.797	0.867	104.111	0.023	0.023	0.000	0.000	0.000	0.000
163	B	193	GLU	-1	-0.703	-0.824	107.929	-0.021	-0.021	0.000	0.000	0.000	0.000
164	B	194	GLN	0	-0.036	-0.011	109.811	0.000	0.000	0.000	0.000	0.000	0.000
165	B	195	ARG	1	0.889	0.923	109.987	0.021	0.021	0.000	0.000	0.000	0.000
166	B	196	GLU	-1	-0.949	-0.960	113.979	-0.019	-0.019	0.000	0.000	0.000	0.000
167	B	197	LEU	0	0.022	0.017	115.669	0.000	0.000	0.000	0.000	0.000	0.000
168	B	198	VAL	0	-0.008	-0.015	117.147	0.000	0.000	0.000	0.000	0.000	0.000
169	B	199	ALA	0	-0.077	-0.037	118.341	0.000	0.000	0.000	0.000	0.000	0.000
170	B	200	VAL	0	0.023	0.018	119.672	0.000	0.000	0.000	0.000	0.000	0.000
171	B	201	LEU	0	-0.056	-0.016	121.607	0.000	0.000	0.000	0.000	0.000	0.000
172	B	202	ARG	1	0.878	0.927	119.802	0.017	0.017	0.000	0.000	0.000	0.000
173	B	203	GLU	-1	-0.983	-0.977	125.064	-0.015	-0.015	0.000	0.000	0.000	0.000

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