FMO DATABASE

FMODB ID: 49Z5N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1170917.972889
FMO2-HF: Nuclear repulsion	1100470.267096
FMO2-HF: Total energy	-70447.705793
FMO2-MP2: Total energy	-70653.914506

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.
-15.172	-9.529	0.322	-2.797	-3.169	0.006

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 : 0.040 / q_NPA : 0.008

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	-0.014	-0.013	2.775	-7.867	-3.872	0.193	-2.108	-2.080	0.011
4	B	34	ARG	1	1.032	1.030	4.395	0.439	0.656	0.000	-0.037	-0.180	0.000
5	B	35	VAL	0	0.023	-0.004	6.774	-0.020	-0.020	0.000	0.000	0.000	0.000
6	B	36	LYS	1	0.946	0.963	7.486	-1.627	-1.627	0.000	0.000	0.000	0.000
7	B	37	LEU	0	-0.005	0.037	5.105	-0.109	-0.109	0.000	0.000	0.000	0.000
8	B	38	LEU	0	0.064	0.041	8.905	-0.129	-0.129	0.000	0.000	0.000	0.000
9	B	39	ASP	-1	-0.804	-0.920	12.214	0.679	0.679	0.000	0.000	0.000	0.000
10	B	40	THR	0	-0.030	-0.036	10.702	-0.013	-0.013	0.000	0.000	0.000	0.000
11	B	41	MET	0	-0.067	-0.015	11.191	-0.140	-0.140	0.000	0.000	0.000	0.000
12	B	42	VAL	0	0.020	0.014	14.333	-0.072	-0.072	0.000	0.000	0.000	0.000
13	B	43	ASP	-1	-0.873	-0.934	15.966	0.609	0.609	0.000	0.000	0.000	0.000
14	B	44	THR	0	-0.096	-0.060	15.209	-0.046	-0.046	0.000	0.000	0.000	0.000
15	B	45	PHE	0	-0.014	-0.008	17.781	-0.051	-0.051	0.000	0.000	0.000	0.000
16	B	46	LEU	0	0.031	0.022	20.271	-0.031	-0.031	0.000	0.000	0.000	0.000
17	B	47	GLN	0	-0.025	-0.005	17.830	-0.046	-0.046	0.000	0.000	0.000	0.000
18	B	48	LYS	1	0.908	0.948	20.089	-0.298	-0.298	0.000	0.000	0.000	0.000
19	B	49	LEU	0	0.016	0.000	23.560	-0.024	-0.024	0.000	0.000	0.000	0.000
20	B	50	VAL	0	-0.020	-0.015	25.655	-0.014	-0.014	0.000	0.000	0.000	0.000
21	B	51	ALA	0	-0.053	-0.005	25.673	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	52	ALA	0	-0.050	-0.023	27.600	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	53	GLY	0	0.069	0.024	30.144	0.004	0.004	0.000	0.000	0.000	0.000
24	B	54	SER	0	0.042	0.050	31.685	0.002	0.002	0.000	0.000	0.000	0.000
25	B	55	TYR	0	-0.009	0.003	32.816	-0.004	-0.004	0.000	0.000	0.000	0.000
26	B	56	GLN	0	-0.021	-0.043	35.824	-0.015	-0.015	0.000	0.000	0.000	0.000
27	B	57	ARG	1	0.931	0.981	33.909	-0.123	-0.123	0.000	0.000	0.000	0.000
28	B	58	PHE	0	0.014	0.027	36.511	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	59	THR	0	0.015	-0.009	38.250	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	60	ASP	-1	-0.958	-0.995	40.321	0.090	0.090	0.000	0.000	0.000	0.000
31	B	61	CYS	0	-0.015	0.000	40.168	-0.006	-0.006	0.000	0.000	0.000	0.000
32	B	62	TYR	0	-0.017	-0.003	40.673	-0.006	-0.006	0.000	0.000	0.000	0.000
33	B	63	LYS	1	0.926	0.964	44.171	-0.089	-0.089	0.000	0.000	0.000	0.000
34	B	64	CYS	0	-0.006	0.008	46.967	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	65	PHE	0	0.039	0.006	44.718	0.002	0.002	0.000	0.000	0.000	0.000
36	B	66	TYR	0	-0.008	-0.002	43.606	0.002	0.002	0.000	0.000	0.000	0.000
37	B	67	GLN	0	-0.028	-0.025	46.844	0.001	0.001	0.000	0.000	0.000	0.000
38	B	68	LEU	0	-0.043	-0.011	49.840	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	69	GLN	0	0.034	0.016	48.300	0.003	0.003	0.000	0.000	0.000	0.000
40	B	70	PRO	0	0.025	0.002	45.478	0.003	0.003	0.000	0.000	0.000	0.000
41	B	71	ALA	0	0.021	0.017	43.720	0.005	0.005	0.000	0.000	0.000	0.000
42	B	72	MET	0	0.035	0.017	43.036	0.005	0.005	0.000	0.000	0.000	0.000
43	B	73	THR	0	-0.002	0.001	42.712	0.006	0.006	0.000	0.000	0.000	0.000
44	B	74	GLN	0	-0.027	-0.020	36.083	0.000	0.000	0.000	0.000	0.000	0.000
45	B	75	GLN	0	0.078	0.056	38.193	0.004	0.004	0.000	0.000	0.000	0.000
46	B	76	ILE	0	-0.061	-0.039	38.419	0.006	0.006	0.000	0.000	0.000	0.000
47	B	77	TYR	0	0.003	-0.020	32.527	0.004	0.004	0.000	0.000	0.000	0.000
48	B	78	ASP	-1	-0.805	-0.898	34.068	0.186	0.186	0.000	0.000	0.000	0.000
49	B	79	LYS	1	0.925	0.965	33.490	-0.128	-0.128	0.000	0.000	0.000	0.000
50	B	80	PHE	0	-0.048	-0.024	32.621	0.004	0.004	0.000	0.000	0.000	0.000
51	B	81	ILE	0	0.003	0.009	29.097	0.004	0.004	0.000	0.000	0.000	0.000
52	B	82	ALA	0	0.030	0.020	29.335	0.015	0.015	0.000	0.000	0.000	0.000
53	B	83	GLN	0	-0.002	-0.014	29.102	0.006	0.006	0.000	0.000	0.000	0.000
54	B	84	LEU	0	0.020	0.026	27.925	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	85	GLN	0	-0.042	-0.031	24.361	-0.013	-0.013	0.000	0.000	0.000	0.000
56	B	86	THR	0	-0.032	-0.048	24.637	0.016	0.016	0.000	0.000	0.000	0.000
57	B	87	SER	0	0.059	0.045	26.061	0.002	0.002	0.000	0.000	0.000	0.000
58	B	88	ILE	0	-0.013	-0.006	22.841	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	89	ARG	1	0.862	0.920	20.577	-0.455	-0.455	0.000	0.000	0.000	0.000
60	B	90	GLU	-1	-0.916	-0.963	21.653	0.237	0.237	0.000	0.000	0.000	0.000
61	B	91	GLU	-1	-0.877	-0.912	23.812	0.115	0.115	0.000	0.000	0.000	0.000
62	B	92	ILE	0	-0.092	-0.050	17.464	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	93	SER	0	-0.072	-0.061	18.995	0.027	0.027	0.000	0.000	0.000	0.000
64	B	94	ASP	-1	-0.831	-0.890	20.019	0.163	0.163	0.000	0.000	0.000	0.000
65	B	95	ILE	0	-0.097	-0.052	20.085	-0.025	-0.025	0.000	0.000	0.000	0.000
66	B	96	LYS	1	0.828	0.910	14.356	-0.570	-0.570	0.000	0.000	0.000	0.000
67	B	97	GLU	-1	-0.954	-0.980	17.825	0.185	0.185	0.000	0.000	0.000	0.000
68	B	98	GLU	-1	-0.977	-0.966	20.508	-0.030	-0.030	0.000	0.000	0.000	0.000
69	B	99	GLY	0	0.039	0.015	20.198	-0.015	-0.015	0.000	0.000	0.000	0.000
70	B	100	ASN	0	-0.063	-0.036	17.479	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	101	LEU	0	0.065	0.024	15.336	-0.043	-0.043	0.000	0.000	0.000	0.000
72	B	102	GLU	-1	-0.895	-0.954	12.552	0.442	0.442	0.000	0.000	0.000	0.000
73	B	103	ALA	0	-0.011	-0.001	11.665	-0.022	-0.022	0.000	0.000	0.000	0.000
74	B	104	VAL	0	-0.031	-0.008	12.563	-0.112	-0.112	0.000	0.000	0.000	0.000
75	B	105	LEU	0	-0.015	-0.012	9.660	-0.168	-0.168	0.000	0.000	0.000	0.000
76	B	106	ASN	0	0.050	0.033	7.780	-0.102	-0.102	0.000	0.000	0.000	0.000
77	B	107	ALA	0	-0.055	-0.022	8.179	-0.342	-0.342	0.000	0.000	0.000	0.000
78	B	108	LEU	0	-0.030	-0.013	8.887	-0.190	-0.190	0.000	0.000	0.000	0.000
79	B	109	ASP	-1	-0.818	-0.934	4.299	-1.456	-1.391	-0.001	-0.014	-0.050	0.000
80	B	110	LYS	1	0.946	0.980	5.827	0.026	0.026	0.000	0.000	0.000	0.000
81	B	111	ILE	0	0.008	0.005	7.918	-0.152	-0.152	0.000	0.000	0.000	0.000
82	B	112	VAL	0	-0.095	-0.046	5.556	0.105	0.105	0.000	0.000	0.000	0.000
83	B	113	GLU	-1	-0.953	-0.987	3.322	-7.840	-6.474	0.130	-0.638	-0.859	-0.005
84	B	114	GLU	-1	-0.967	-0.988	6.165	-0.749	-0.749	0.000	0.000	0.000	0.000
85	B	115	GLY	0	-0.012	0.009	9.725	0.201	0.201	0.000	0.000	0.000	0.000
86	B	116	LYS	1	0.841	0.918	6.295	2.205	2.205	0.000	0.000	0.000	0.000
87	B	117	VAL	0	0.036	0.014	9.484	0.052	0.052	0.000	0.000	0.000	0.000
88	B	118	ARG	1	0.967	0.997	12.423	0.765	0.765	0.000	0.000	0.000	0.000
89	B	119	LYS	1	0.902	0.940	9.539	1.315	1.315	0.000	0.000	0.000	0.000
90	B	120	GLU	-1	-0.894	-0.929	14.462	-0.406	-0.406	0.000	0.000	0.000	0.000
91	B	121	PRO	0	-0.055	-0.040	17.029	-0.052	-0.052	0.000	0.000	0.000	0.000
92	B	122	ALA	0	0.013	0.007	16.797	0.030	0.030	0.000	0.000	0.000	0.000
93	B	123	TRP	0	-0.002	0.009	18.842	0.014	0.014	0.000	0.000	0.000	0.000
94	B	124	ARG	1	0.931	0.963	15.684	0.516	0.516	0.000	0.000	0.000	0.000
95	B	125	PRO	0	0.037	0.015	22.619	0.017	0.017	0.000	0.000	0.000	0.000
96	B	126	SER	0	-0.042	-0.017	25.828	0.012	0.012	0.000	0.000	0.000	0.000
97	B	127	GLY	0	0.032	0.019	28.518	0.012	0.012	0.000	0.000	0.000	0.000
98	B	128	ILE	0	-0.038	-0.011	30.670	0.015	0.015	0.000	0.000	0.000	0.000
99	B	129	PRO	0	0.039	0.006	32.337	-0.009	-0.009	0.000	0.000	0.000	0.000
100	B	130	GLU	-1	-0.872	-0.939	33.407	-0.142	-0.142	0.000	0.000	0.000	0.000
101	B	131	LYS	1	0.956	0.993	30.696	0.199	0.199	0.000	0.000	0.000	0.000
102	B	132	ASP	-1	-0.846	-0.949	28.476	-0.243	-0.243	0.000	0.000	0.000	0.000
103	B	133	LEU	0	0.028	-0.004	30.152	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	134	HIS	0	-0.003	0.000	32.631	-0.004	-0.004	0.000	0.000	0.000	0.000
105	B	135	SER	0	-0.057	-0.027	27.502	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	136	VAL	0	-0.022	0.001	28.622	-0.006	-0.006	0.000	0.000	0.000	0.000
107	B	137	MET	0	-0.026	-0.021	29.940	0.003	0.003	0.000	0.000	0.000	0.000
108	B	138	ALA	0	0.017	0.028	31.935	0.009	0.009	0.000	0.000	0.000	0.000
109	B	139	PRO	0	0.015	-0.004	29.952	0.011	0.011	0.000	0.000	0.000	0.000
110	B	140	TYR	0	0.026	0.003	31.203	0.007	0.007	0.000	0.000	0.000	0.000
111	B	141	PHE	0	0.053	0.021	35.661	0.010	0.010	0.000	0.000	0.000	0.000
112	B	142	LEU	0	-0.039	-0.004	33.812	0.009	0.009	0.000	0.000	0.000	0.000
113	B	143	GLN	0	0.042	0.032	35.620	0.000	0.000	0.000	0.000	0.000	0.000
114	B	144	GLN	0	-0.020	-0.003	38.177	0.005	0.005	0.000	0.000	0.000	0.000
115	B	145	ARG	1	0.907	0.945	38.377	0.151	0.151	0.000	0.000	0.000	0.000
116	B	146	ASP	-1	-0.915	-0.973	39.628	-0.139	-0.139	0.000	0.000	0.000	0.000
117	B	147	THR	0	-0.036	-0.029	41.394	0.006	0.006	0.000	0.000	0.000	0.000
118	B	148	LEU	0	-0.007	-0.009	43.754	0.006	0.006	0.000	0.000	0.000	0.000
119	B	149	ARG	0	0.059	0.052	43.226	0.001	0.001	0.000	0.000	0.000	0.000
120	B	150	ARG	1	0.968	0.981	44.111	0.110	0.110	0.000	0.000	0.000	0.000
121	B	151	HIS	0	-0.042	-0.017	47.250	0.004	0.004	0.000	0.000	0.000	0.000
122	B	152	VAL	0	0.013	0.006	49.823	0.004	0.004	0.000	0.000	0.000	0.000
123	B	153	GLN	0	0.024	0.014	49.147	0.005	0.005	0.000	0.000	0.000	0.000
124	B	154	LYS	1	0.926	0.971	51.229	0.080	0.080	0.000	0.000	0.000	0.000
125	B	155	GLN	0	-0.046	-0.026	52.938	0.002	0.002	0.000	0.000	0.000	0.000
126	B	156	GLU	-1	-0.922	-0.955	54.392	-0.078	-0.078	0.000	0.000	0.000	0.000
127	B	157	ALA	0	0.006	0.006	54.968	0.003	0.003	0.000	0.000	0.000	0.000
128	B	158	GLU	-1	-0.950	-0.984	56.826	-0.061	-0.061	0.000	0.000	0.000	0.000
129	B	159	ASN	0	0.024	-0.001	59.035	0.003	0.003	0.000	0.000	0.000	0.000
130	B	160	GLN	0	0.000	0.020	59.746	0.002	0.002	0.000	0.000	0.000	0.000
131	B	161	GLN	0	-0.022	-0.010	60.270	0.001	0.001	0.000	0.000	0.000	0.000
132	B	162	LEU	0	0.005	0.000	62.938	0.003	0.003	0.000	0.000	0.000	0.000
133	B	163	ALA	0	0.007	-0.003	64.568	0.002	0.002	0.000	0.000	0.000	0.000
134	B	164	ASP	-1	-0.890	-0.941	64.404	-0.055	-0.055	0.000	0.000	0.000	0.000
135	B	165	ALA	0	-0.023	-0.016	67.233	0.002	0.002	0.000	0.000	0.000	0.000
136	B	166	VAL	0	-0.021	-0.009	68.972	0.002	0.002	0.000	0.000	0.000	0.000
137	B	167	LEU	0	-0.055	-0.047	68.651	0.002	0.002	0.000	0.000	0.000	0.000
138	B	168	ALA	0	0.002	0.003	71.474	0.002	0.002	0.000	0.000	0.000	0.000
139	B	169	GLY	0	0.051	0.020	73.328	0.001	0.001	0.000	0.000	0.000	0.000
140	B	170	ARG	1	0.907	0.959	72.474	0.047	0.047	0.000	0.000	0.000	0.000
141	B	171	ARG	1	0.998	0.993	71.871	0.046	0.046	0.000	0.000	0.000	0.000
142	B	172	GLN	0	-0.015	0.012	76.844	0.002	0.002	0.000	0.000	0.000	0.000
143	B	173	VAL	0	-0.011	-0.008	79.378	0.001	0.001	0.000	0.000	0.000	0.000
144	B	174	GLU	-1	-0.964	-0.972	80.008	-0.037	-0.037	0.000	0.000	0.000	0.000
145	B	175	GLU	-1	-0.924	-0.969	81.653	-0.035	-0.035	0.000	0.000	0.000	0.000
146	B	176	LEU	0	-0.006	-0.004	82.937	0.001	0.001	0.000	0.000	0.000	0.000
147	B	177	GLN	0	-0.019	-0.009	85.256	0.000	0.000	0.000	0.000	0.000	0.000
148	B	178	LEU	0	-0.008	0.001	85.783	0.001	0.001	0.000	0.000	0.000	0.000
149	B	179	GLN	0	0.016	-0.004	86.857	0.001	0.001	0.000	0.000	0.000	0.000
150	B	180	VAL	0	-0.025	-0.006	89.540	0.001	0.001	0.000	0.000	0.000	0.000
151	B	181	GLN	0	0.000	-0.013	90.768	0.001	0.001	0.000	0.000	0.000	0.000
152	B	182	ALA	0	-0.002	0.022	92.048	0.001	0.001	0.000	0.000	0.000	0.000
153	B	183	GLN	0	0.018	-0.013	93.701	0.001	0.001	0.000	0.000	0.000	0.000
154	B	184	GLN	0	-0.040	-0.005	95.483	0.000	0.000	0.000	0.000	0.000	0.000
155	B	185	GLN	0	0.023	-0.005	95.135	0.001	0.001	0.000	0.000	0.000	0.000
156	B	186	ALA	0	-0.042	-0.016	98.150	0.001	0.001	0.000	0.000	0.000	0.000
157	B	187	TRP	0	0.003	-0.002	99.829	0.001	0.001	0.000	0.000	0.000	0.000
158	B	188	GLN	0	-0.052	-0.023	99.050	0.000	0.000	0.000	0.000	0.000	0.000
159	B	189	ALA	0	-0.013	0.000	102.676	0.000	0.000	0.000	0.000	0.000	0.000
160	B	190	LEU	0	0.024	0.010	104.384	0.000	0.000	0.000	0.000	0.000	0.000
161	B	191	HIS	0	0.028	0.025	107.059	0.000	0.000	0.000	0.000	0.000	0.000
162	B	192	ARG	1	0.870	0.922	105.046	0.023	0.023	0.000	0.000	0.000	0.000
163	B	193	GLU	-1	-0.764	-0.878	109.163	-0.020	-0.020	0.000	0.000	0.000	0.000
164	B	194	GLN	0	-0.034	-0.020	110.107	0.000	0.000	0.000	0.000	0.000	0.000
165	B	195	ARG	1	0.891	0.946	111.784	0.020	0.020	0.000	0.000	0.000	0.000
166	B	196	GLU	-1	-0.925	-0.959	114.359	-0.019	-0.019	0.000	0.000	0.000	0.000
167	B	197	LEU	0	0.007	0.011	115.950	0.000	0.000	0.000	0.000	0.000	0.000
168	B	198	VAL	0	-0.028	-0.032	117.343	0.000	0.000	0.000	0.000	0.000	0.000
169	B	199	ALA	0	-0.102	-0.053	118.698	0.000	0.000	0.000	0.000	0.000	0.000
170	B	200	VAL	0	0.017	0.016	120.181	0.000	0.000	0.000	0.000	0.000	0.000
171	B	201	LEU	0	-0.049	-0.017	122.021	0.000	0.000	0.000	0.000	0.000	0.000
172	B	202	ARG	1	0.894	0.958	120.333	0.017	0.017	0.000	0.000	0.000	0.000
173	B	203	GLU	-1	-0.964	-0.972	125.277	-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)