FMO DATABASE

FMODB ID: 639MZ

Calculation Name: 1FS0-E-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1FS0

Chain ID: E

ChEMBL ID:

UniProt ID: P0A6E6

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	135
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-902741.125569
FMO2-HF: Nuclear repulsion	851859.250449
FMO2-HF: Total energy	-50881.87512
FMO2-MP2: Total energy	-51030.213578

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(E:1:ALA )

Summations of interaction energy for fragment #1(E:1:ALA )

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.
-86.984	-83.678	0.97	-2.045	-2.234	-0.012

Interaction energy analysis for fragmet #1(E:1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.915

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	E	3	THR	0	0.023	0.008	3.802	9.698	12.048	0.005	-1.182	-1.174	-0.005
4	E	4	TYR	0	-0.039	-0.029	4.516	-10.041	-9.982	0.000	-0.028	-0.032	0.000
5	E	5	HIS	0	-0.070	-0.033	7.094	1.099	1.099	0.000	0.000	0.000	0.000
6	E	6	LEU	0	-0.007	0.005	10.565	-0.030	-0.030	0.000	0.000	0.000	0.000
7	E	7	ASP	-1	-0.787	-0.894	13.293	-17.880	-17.880	0.000	0.000	0.000	0.000
8	E	8	VAL	0	-0.016	-0.004	16.990	0.026	0.026	0.000	0.000	0.000	0.000
9	E	9	VAL	0	-0.009	-0.010	19.630	0.461	0.461	0.000	0.000	0.000	0.000
10	E	10	SER	0	0.064	0.042	22.991	0.021	0.021	0.000	0.000	0.000	0.000
11	E	11	ALA	0	-0.020	-0.026	26.385	-0.042	-0.042	0.000	0.000	0.000	0.000
12	E	12	GLU	-1	-0.972	-0.981	29.256	-9.361	-9.361	0.000	0.000	0.000	0.000
13	E	13	GLN	0	-0.028	-0.020	27.303	-0.166	-0.166	0.000	0.000	0.000	0.000
14	E	14	GLN	0	-0.016	-0.010	22.922	0.191	0.191	0.000	0.000	0.000	0.000
15	E	15	MET	0	-0.029	-0.009	22.594	0.168	0.168	0.000	0.000	0.000	0.000
16	E	16	PHE	0	0.014	-0.001	14.831	-0.133	-0.133	0.000	0.000	0.000	0.000
17	E	17	SER	0	-0.014	0.003	16.977	-0.279	-0.279	0.000	0.000	0.000	0.000
18	E	18	GLY	0	0.023	0.018	14.488	0.627	0.627	0.000	0.000	0.000	0.000
19	E	19	LEU	0	-0.033	-0.011	8.445	-1.068	-1.068	0.000	0.000	0.000	0.000
20	E	20	VAL	0	-0.009	0.002	9.627	1.983	1.983	0.000	0.000	0.000	0.000
21	E	21	GLU	-1	-0.883	-0.973	7.395	-33.434	-33.434	0.000	0.000	0.000	0.000
22	E	22	LYS	1	0.828	0.911	7.571	20.660	20.660	0.000	0.000	0.000	0.000
23	E	23	ILE	0	0.040	0.042	10.063	1.717	1.717	0.000	0.000	0.000	0.000
24	E	24	GLN	0	-0.161	-0.112	13.463	-0.114	-0.114	0.000	0.000	0.000	0.000
25	E	25	VAL	0	0.055	0.028	16.302	0.540	0.540	0.000	0.000	0.000	0.000
26	E	26	THR	0	-0.009	-0.009	19.029	-0.175	-0.175	0.000	0.000	0.000	0.000
27	E	27	GLY	0	0.036	0.015	21.249	0.179	0.179	0.000	0.000	0.000	0.000
28	E	28	SER	0	-0.058	-0.040	21.899	0.364	0.364	0.000	0.000	0.000	0.000
29	E	29	GLU	-1	-0.903	-0.956	23.387	-11.707	-11.707	0.000	0.000	0.000	0.000
30	E	30	GLY	0	-0.033	-0.013	22.712	0.198	0.198	0.000	0.000	0.000	0.000
31	E	31	GLU	-1	-0.851	-0.910	19.634	-14.484	-14.484	0.000	0.000	0.000	0.000
32	E	32	LEU	0	0.022	0.020	15.973	-0.594	-0.594	0.000	0.000	0.000	0.000
33	E	33	GLY	0	0.020	0.028	13.841	0.193	0.193	0.000	0.000	0.000	0.000
34	E	34	ILE	0	-0.008	0.015	9.601	-1.025	-1.025	0.000	0.000	0.000	0.000
35	E	35	TYR	0	0.063	0.027	6.242	0.651	0.651	0.000	0.000	0.000	0.000
36	E	36	PRO	0	-0.001	-0.008	2.367	-2.267	-1.511	0.965	-0.823	-0.899	-0.007
37	E	37	GLY	0	-0.037	-0.023	4.384	-1.464	-1.323	0.000	-0.012	-0.129	0.000
38	E	38	HIS	0	-0.052	-0.018	5.693	4.385	4.385	0.000	0.000	0.000	0.000
39	E	39	ALA	0	-0.004	0.002	9.017	-0.295	-0.295	0.000	0.000	0.000	0.000
40	E	40	PRO	0	0.002	-0.006	11.937	0.329	0.329	0.000	0.000	0.000	0.000
41	E	41	LEU	0	-0.012	0.002	14.314	0.921	0.921	0.000	0.000	0.000	0.000
42	E	42	LEU	0	0.017	0.016	16.588	-0.229	-0.229	0.000	0.000	0.000	0.000
43	E	43	THR	0	-0.012	-0.012	19.149	0.656	0.656	0.000	0.000	0.000	0.000
44	E	44	ALA	0	0.037	0.039	21.597	-0.239	-0.239	0.000	0.000	0.000	0.000
45	E	45	ILE	0	-0.020	-0.008	20.251	-0.380	-0.380	0.000	0.000	0.000	0.000
46	E	46	LYS	1	0.910	0.948	23.341	11.672	11.672	0.000	0.000	0.000	0.000
47	E	47	PRO	0	-0.029	-0.009	25.317	-0.293	-0.293	0.000	0.000	0.000	0.000
48	E	48	GLY	0	-0.002	-0.008	25.939	0.102	0.102	0.000	0.000	0.000	0.000
49	E	49	MET	0	-0.043	-0.002	23.334	0.017	0.017	0.000	0.000	0.000	0.000
50	E	50	ILE	0	0.006	0.026	16.651	-0.287	-0.287	0.000	0.000	0.000	0.000
51	E	51	ARG	1	0.814	0.890	15.038	17.843	17.843	0.000	0.000	0.000	0.000
52	E	52	ILE	0	0.030	0.009	14.326	-1.284	-1.284	0.000	0.000	0.000	0.000
53	E	53	VAL	0	-0.017	-0.005	12.028	0.960	0.960	0.000	0.000	0.000	0.000
54	E	54	LYS	1	0.965	0.983	11.869	14.866	14.866	0.000	0.000	0.000	0.000
55	E	55	GLN	0	0.012	0.001	9.428	0.953	0.953	0.000	0.000	0.000	0.000
56	E	56	HIS	0	-0.062	-0.031	11.556	1.424	1.424	0.000	0.000	0.000	0.000
57	E	57	GLY	0	0.013	0.010	12.556	1.842	1.842	0.000	0.000	0.000	0.000
58	E	58	HIS	0	-0.061	-0.022	14.137	0.940	0.940	0.000	0.000	0.000	0.000
59	E	59	GLU	-1	-0.814	-0.898	16.413	-17.282	-17.282	0.000	0.000	0.000	0.000
60	E	60	GLU	-1	-0.908	-0.959	18.165	-14.694	-14.694	0.000	0.000	0.000	0.000
61	E	61	PHE	0	-0.045	-0.023	19.286	-0.516	-0.516	0.000	0.000	0.000	0.000
62	E	62	ILE	0	0.050	0.027	20.504	0.461	0.461	0.000	0.000	0.000	0.000
63	E	63	TYR	0	0.027	0.001	23.292	-0.147	-0.147	0.000	0.000	0.000	0.000
64	E	64	LEU	0	0.000	-0.002	21.092	0.080	0.080	0.000	0.000	0.000	0.000
65	E	65	SER	0	0.011	0.001	25.790	0.222	0.222	0.000	0.000	0.000	0.000
66	E	66	GLY	0	0.037	0.013	26.092	0.350	0.350	0.000	0.000	0.000	0.000
67	E	67	GLY	0	0.053	0.042	24.894	-0.226	-0.226	0.000	0.000	0.000	0.000
68	E	68	ILE	0	-0.033	-0.021	21.446	0.042	0.042	0.000	0.000	0.000	0.000
69	E	69	LEU	0	-0.031	-0.002	15.111	-0.416	-0.416	0.000	0.000	0.000	0.000
70	E	70	GLU	-1	-0.853	-0.930	17.283	-17.762	-17.762	0.000	0.000	0.000	0.000
71	E	71	VAL	0	-0.009	-0.006	11.160	-1.173	-1.173	0.000	0.000	0.000	0.000
72	E	72	GLN	0	-0.035	-0.023	12.673	0.513	0.513	0.000	0.000	0.000	0.000
73	E	73	PRO	0	-0.039	-0.033	10.105	-2.339	-2.339	0.000	0.000	0.000	0.000
74	E	74	GLY	0	-0.011	0.002	7.689	0.484	0.484	0.000	0.000	0.000	0.000
75	E	75	ASN	0	-0.032	-0.027	8.757	-0.967	-0.967	0.000	0.000	0.000	0.000
76	E	76	VAL	0	0.016	0.021	10.277	0.485	0.485	0.000	0.000	0.000	0.000
77	E	77	THR	0	0.066	0.031	13.002	0.464	0.464	0.000	0.000	0.000	0.000
78	E	78	VAL	0	-0.051	-0.032	16.709	0.405	0.405	0.000	0.000	0.000	0.000
79	E	79	LEU	0	-0.001	-0.005	19.067	0.367	0.367	0.000	0.000	0.000	0.000
80	E	80	ALA	0	-0.006	-0.012	22.551	0.357	0.357	0.000	0.000	0.000	0.000
81	E	81	ASP	-1	-0.882	-0.947	24.732	-10.664	-10.664	0.000	0.000	0.000	0.000
82	E	82	THR	0	-0.021	-0.025	28.416	-0.138	-0.138	0.000	0.000	0.000	0.000
83	E	83	ALA	0	-0.043	-0.024	30.780	0.255	0.255	0.000	0.000	0.000	0.000
84	E	84	ILE	0	0.007	-0.006	31.756	-0.171	-0.171	0.000	0.000	0.000	0.000
85	E	85	ARG	1	0.806	0.893	31.628	9.686	9.686	0.000	0.000	0.000	0.000
86	E	86	GLY	0	0.025	-0.001	33.333	-0.147	-0.147	0.000	0.000	0.000	0.000
87	E	87	GLN	0	0.035	0.029	35.442	-0.072	-0.072	0.000	0.000	0.000	0.000
88	E	88	ASP	-1	-0.892	-0.953	38.507	-7.512	-7.512	0.000	0.000	0.000	0.000
89	E	89	LEU	0	-0.026	-0.014	36.121	0.160	0.160	0.000	0.000	0.000	0.000
90	E	90	ASP	-1	-0.770	-0.863	36.495	-8.680	-8.680	0.000	0.000	0.000	0.000
91	E	91	GLU	-1	-0.841	-0.930	39.455	-6.922	-6.922	0.000	0.000	0.000	0.000
92	E	92	ALA	0	-0.027	-0.018	42.658	0.212	0.212	0.000	0.000	0.000	0.000
93	E	93	ARG	1	0.931	0.960	37.508	8.337	8.337	0.000	0.000	0.000	0.000
94	E	94	ALA	0	0.026	0.017	43.247	0.124	0.124	0.000	0.000	0.000	0.000
95	E	95	MET	0	-0.094	-0.053	44.780	0.219	0.219	0.000	0.000	0.000	0.000
96	E	96	GLU	-1	-0.919	-0.940	46.604	-6.688	-6.688	0.000	0.000	0.000	0.000
97	E	97	ALA	0	0.000	0.003	45.744	0.124	0.124	0.000	0.000	0.000	0.000
98	E	98	LYS	1	0.907	0.960	47.612	6.758	6.758	0.000	0.000	0.000	0.000
99	E	99	ARG	1	0.958	0.972	50.532	6.254	6.254	0.000	0.000	0.000	0.000
100	E	100	LYS	1	0.905	0.944	48.576	6.549	6.549	0.000	0.000	0.000	0.000
101	E	101	ALA	0	-0.003	0.008	51.912	0.087	0.087	0.000	0.000	0.000	0.000
102	E	102	GLU	-1	-0.969	-0.996	53.728	-5.827	-5.827	0.000	0.000	0.000	0.000
103	E	103	GLU	-1	-1.017	-0.989	56.149	-5.548	-5.548	0.000	0.000	0.000	0.000
104	E	104	HIS	0	-0.021	-0.003	57.589	0.155	0.155	0.000	0.000	0.000	0.000
105	E	105	ILE	0	-0.023	-0.003	56.472	-0.086	-0.086	0.000	0.000	0.000	0.000
106	E	106	SER	0	-0.088	-0.048	57.936	0.063	0.063	0.000	0.000	0.000	0.000
107	E	107	SER	0	0.025	-0.006	59.851	-0.039	-0.039	0.000	0.000	0.000	0.000
108	E	108	SER	0	-0.002	-0.001	59.074	-0.003	-0.003	0.000	0.000	0.000	0.000
109	E	109	HIS	0	-0.080	-0.047	61.091	0.025	0.025	0.000	0.000	0.000	0.000
110	E	110	GLY	0	-0.032	-0.001	63.275	0.080	0.080	0.000	0.000	0.000	0.000
111	E	111	ASP	-1	-0.847	-0.943	59.425	-5.366	-5.366	0.000	0.000	0.000	0.000
112	E	112	VAL	0	0.021	0.029	58.428	-0.043	-0.043	0.000	0.000	0.000	0.000
113	E	113	ASP	-1	-0.831	-0.899	61.825	-4.811	-4.811	0.000	0.000	0.000	0.000
114	E	114	TYR	0	0.025	-0.010	58.661	-0.044	-0.044	0.000	0.000	0.000	0.000
115	E	115	ALA	0	-0.017	0.001	63.356	-0.021	-0.021	0.000	0.000	0.000	0.000
116	E	116	GLN	0	-0.028	-0.033	65.516	0.041	0.041	0.000	0.000	0.000	0.000
117	E	117	ALA	0	0.003	0.005	60.801	-0.019	-0.019	0.000	0.000	0.000	0.000
118	E	118	SER	0	-0.019	-0.019	62.515	-0.058	-0.058	0.000	0.000	0.000	0.000
119	E	119	ALA	0	-0.030	-0.003	63.493	0.004	0.004	0.000	0.000	0.000	0.000
120	E	120	GLU	-1	-0.881	-0.940	63.324	-5.066	-5.066	0.000	0.000	0.000	0.000
121	E	121	LEU	0	0.003	0.004	58.362	-0.034	-0.034	0.000	0.000	0.000	0.000
122	E	122	ALA	0	-0.005	0.001	61.917	-0.013	-0.013	0.000	0.000	0.000	0.000
123	E	123	LYS	1	0.930	0.968	64.515	4.804	4.804	0.000	0.000	0.000	0.000
124	E	124	ALA	0	0.016	0.006	61.084	0.018	0.018	0.000	0.000	0.000	0.000
125	E	125	ILE	0	0.005	-0.002	59.711	-0.021	-0.021	0.000	0.000	0.000	0.000
126	E	126	ALA	0	-0.024	-0.010	62.297	0.012	0.012	0.000	0.000	0.000	0.000
127	E	127	GLN	0	-0.019	-0.033	64.235	0.059	0.059	0.000	0.000	0.000	0.000
128	E	128	LEU	0	0.027	0.023	58.280	0.005	0.005	0.000	0.000	0.000	0.000
129	E	129	ARG	1	0.983	1.008	62.374	4.917	4.917	0.000	0.000	0.000	0.000
130	E	130	VAL	0	-0.033	-0.017	64.387	0.042	0.042	0.000	0.000	0.000	0.000
131	E	131	ILE	0	0.005	-0.008	61.457	0.021	0.021	0.000	0.000	0.000	0.000
132	E	132	GLU	-1	-0.884	-0.933	60.776	-5.301	-5.301	0.000	0.000	0.000	0.000
133	E	133	LEU	0	-0.166	-0.071	63.231	0.023	0.023	0.000	0.000	0.000	0.000
134	E	134	THR	0	-0.084	-0.052	65.512	0.069	0.069	0.000	0.000	0.000	0.000
135	E	135	NME	0	-0.024	0.001	66.480	0.084	0.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:1:ALA )