FMO DATABASE

FMODB ID: N1ZYQ

Calculation Name: 1FS0-E-Xray372

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: 2023-03-13

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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-902050.617449
FMO2-HF: Nuclear repulsion	851187.590594
FMO2-HF: Total energy	-50863.026855
FMO2-MP2: Total energy	-51011.213723

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.
-2.182	1.207	1.345	-2.413	-2.321	0.001

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 : 0 / q_Mulliken : 0.034 / q_NPA : 0.010

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	0.020	-0.012	3.802	-0.312	2.351	-0.013	-1.458	-1.192	0.004
4	E	4	TYR	0	-0.068	-0.045	4.497	-1.044	-0.980	-0.001	-0.023	-0.040	0.000
5	E	5	HIS	0	-0.074	-0.040	7.075	-0.044	-0.044	0.000	0.000	0.000	0.000
6	E	6	LEU	0	0.008	0.012	10.562	0.120	0.120	0.000	0.000	0.000	0.000
7	E	7	ASP	-1	-0.763	-0.859	13.277	-0.309	-0.309	0.000	0.000	0.000	0.000
8	E	8	VAL	0	-0.016	0.000	16.974	0.035	0.035	0.000	0.000	0.000	0.000
9	E	9	VAL	0	-0.002	-0.011	19.616	-0.008	-0.008	0.000	0.000	0.000	0.000
10	E	10	SER	0	0.050	0.033	22.976	0.012	0.012	0.000	0.000	0.000	0.000
11	E	11	ALA	0	-0.012	-0.019	26.371	-0.003	-0.003	0.000	0.000	0.000	0.000
12	E	12	GLU	-1	-0.928	-0.952	29.241	-0.065	-0.065	0.000	0.000	0.000	0.000
13	E	13	GLN	0	-0.030	-0.013	27.127	-0.011	-0.011	0.000	0.000	0.000	0.000
14	E	14	GLN	0	-0.005	-0.003	22.420	0.010	0.010	0.000	0.000	0.000	0.000
15	E	15	MET	0	-0.032	-0.016	22.515	-0.001	-0.001	0.000	0.000	0.000	0.000
16	E	16	PHE	0	0.013	-0.002	14.728	-0.012	-0.012	0.000	0.000	0.000	0.000
17	E	17	SER	0	-0.028	-0.030	16.953	0.008	0.008	0.000	0.000	0.000	0.000
18	E	18	GLY	0	0.008	0.016	14.456	0.008	0.008	0.000	0.000	0.000	0.000
19	E	19	LEU	0	-0.020	-0.007	8.072	-0.009	-0.009	0.000	0.000	0.000	0.000
20	E	20	VAL	0	-0.018	-0.005	9.610	0.111	0.111	0.000	0.000	0.000	0.000
21	E	21	GLU	-1	-0.833	-0.940	7.390	-1.289	-1.289	0.000	0.000	0.000	0.000
22	E	22	LYS	1	0.840	0.913	7.569	0.316	0.316	0.000	0.000	0.000	0.000
23	E	23	ILE	0	0.025	0.032	10.059	-0.014	-0.014	0.000	0.000	0.000	0.000
24	E	24	GLN	0	-0.156	-0.107	13.459	0.050	0.050	0.000	0.000	0.000	0.000
25	E	25	VAL	0	0.040	0.020	16.301	-0.020	-0.020	0.000	0.000	0.000	0.000
26	E	26	THR	0	-0.003	-0.014	19.027	0.017	0.017	0.000	0.000	0.000	0.000
27	E	27	GLY	0	0.050	0.021	21.249	-0.005	-0.005	0.000	0.000	0.000	0.000
28	E	28	SER	0	-0.028	-0.063	21.899	-0.006	-0.006	0.000	0.000	0.000	0.000
29	E	29	GLU	-1	-0.877	-0.927	23.244	0.069	0.069	0.000	0.000	0.000	0.000
30	E	30	GLY	0	-0.024	-0.013	22.717	0.006	0.006	0.000	0.000	0.000	0.000
31	E	31	GLU	-1	-0.828	-0.876	19.772	-0.018	-0.018	0.000	0.000	0.000	0.000
32	E	32	LEU	0	0.010	0.018	16.001	0.029	0.029	0.000	0.000	0.000	0.000
33	E	33	GLY	0	0.034	0.021	13.891	-0.048	-0.048	0.000	0.000	0.000	0.000
34	E	34	ILE	0	-0.030	0.001	9.736	0.081	0.081	0.000	0.000	0.000	0.000
35	E	35	TYR	0	0.064	0.037	6.424	-0.203	-0.203	0.000	0.000	0.000	0.000
36	E	36	PRO	0	0.039	0.014	2.279	-0.406	0.111	1.360	-0.924	-0.953	-0.003
37	E	37	GLY	0	-0.030	-0.015	4.382	0.711	0.856	-0.001	-0.008	-0.136	0.000
38	E	38	HIS	0	-0.068	-0.027	5.696	-0.149	-0.149	0.000	0.000	0.000	0.000
39	E	39	ALA	0	0.001	0.003	9.021	0.017	0.017	0.000	0.000	0.000	0.000
40	E	40	PRO	0	0.005	-0.007	11.940	-0.075	-0.075	0.000	0.000	0.000	0.000
41	E	41	LEU	0	-0.029	-0.005	14.311	0.002	0.002	0.000	0.000	0.000	0.000
42	E	42	LEU	0	0.015	0.013	16.586	-0.028	-0.028	0.000	0.000	0.000	0.000
43	E	43	THR	0	-0.032	-0.014	19.190	0.004	0.004	0.000	0.000	0.000	0.000
44	E	44	ALA	0	0.061	0.050	21.592	-0.016	-0.016	0.000	0.000	0.000	0.000
45	E	45	ILE	0	-0.026	-0.014	20.146	0.008	0.008	0.000	0.000	0.000	0.000
46	E	46	LYS	1	0.835	0.931	23.338	-0.019	-0.019	0.000	0.000	0.000	0.000
47	E	47	PRO	0	-0.017	-0.007	25.313	-0.007	-0.007	0.000	0.000	0.000	0.000
48	E	48	GLY	0	0.002	-0.002	25.940	0.006	0.006	0.000	0.000	0.000	0.000
49	E	49	MET	0	-0.050	-0.007	23.430	-0.004	-0.004	0.000	0.000	0.000	0.000
50	E	50	ILE	0	0.005	0.023	16.624	0.011	0.011	0.000	0.000	0.000	0.000
51	E	51	ARG	1	0.770	0.857	16.491	0.170	0.170	0.000	0.000	0.000	0.000
52	E	52	ILE	0	0.037	0.011	14.312	-0.004	-0.004	0.000	0.000	0.000	0.000
53	E	53	VAL	0	-0.021	-0.005	12.167	0.020	0.020	0.000	0.000	0.000	0.000
54	E	54	LYS	1	0.896	0.933	11.862	0.260	0.260	0.000	0.000	0.000	0.000
55	E	55	GLN	0	0.007	0.000	8.752	0.186	0.186	0.000	0.000	0.000	0.000
56	E	56	HIS	0	-0.069	-0.035	11.558	0.119	0.119	0.000	0.000	0.000	0.000
57	E	57	GLY	0	0.004	0.000	12.702	0.121	0.121	0.000	0.000	0.000	0.000
58	E	58	HIS	0	-0.063	-0.022	14.269	0.074	0.074	0.000	0.000	0.000	0.000
59	E	59	GLU	-1	-0.796	-0.873	16.405	-0.259	-0.259	0.000	0.000	0.000	0.000
60	E	60	GLU	-1	-0.863	-0.923	18.167	-0.292	-0.292	0.000	0.000	0.000	0.000
61	E	61	PHE	0	-0.013	-0.011	19.279	0.003	0.003	0.000	0.000	0.000	0.000
62	E	62	ILE	0	0.043	0.024	20.518	0.004	0.004	0.000	0.000	0.000	0.000
63	E	63	TYR	0	0.011	0.000	23.285	0.009	0.009	0.000	0.000	0.000	0.000
64	E	64	LEU	0	0.011	0.002	21.115	-0.003	-0.003	0.000	0.000	0.000	0.000
65	E	65	SER	0	0.005	-0.007	25.782	0.008	0.008	0.000	0.000	0.000	0.000
66	E	66	GLY	0	0.040	0.016	26.081	0.010	0.010	0.000	0.000	0.000	0.000
67	E	67	GLY	0	0.037	0.030	24.884	-0.012	-0.012	0.000	0.000	0.000	0.000
68	E	68	ILE	0	-0.051	-0.029	21.550	0.014	0.014	0.000	0.000	0.000	0.000
69	E	69	LEU	0	-0.019	0.004	15.097	-0.023	-0.023	0.000	0.000	0.000	0.000
70	E	70	GLU	-1	-0.825	-0.902	17.206	0.044	0.044	0.000	0.000	0.000	0.000
71	E	71	VAL	0	-0.005	-0.002	11.142	-0.041	-0.041	0.000	0.000	0.000	0.000
72	E	72	GLN	0	-0.045	-0.030	12.664	0.070	0.070	0.000	0.000	0.000	0.000
73	E	73	PRO	0	-0.030	-0.033	10.097	0.024	0.024	0.000	0.000	0.000	0.000
74	E	74	GLY	0	-0.008	0.006	7.741	-0.088	-0.088	0.000	0.000	0.000	0.000
75	E	75	ASN	0	-0.031	-0.028	8.811	-0.129	-0.129	0.000	0.000	0.000	0.000
76	E	76	VAL	0	0.002	0.014	10.295	0.105	0.105	0.000	0.000	0.000	0.000
77	E	77	THR	0	0.029	0.003	12.989	-0.076	-0.076	0.000	0.000	0.000	0.000
78	E	78	VAL	0	-0.043	-0.032	16.695	0.037	0.037	0.000	0.000	0.000	0.000
79	E	79	LEU	0	-0.005	-0.003	19.056	-0.014	-0.014	0.000	0.000	0.000	0.000
80	E	80	ALA	0	-0.003	-0.011	22.539	0.014	0.014	0.000	0.000	0.000	0.000
81	E	81	ASP	-1	-0.848	-0.936	24.721	-0.029	-0.029	0.000	0.000	0.000	0.000
82	E	82	THR	0	-0.043	-0.038	28.405	-0.006	-0.006	0.000	0.000	0.000	0.000
83	E	83	ALA	0	-0.055	-0.025	30.768	-0.001	-0.001	0.000	0.000	0.000	0.000
84	E	84	ILE	0	-0.006	-0.012	31.662	0.002	0.002	0.000	0.000	0.000	0.000
85	E	85	ARG	1	0.815	0.911	31.398	0.023	0.023	0.000	0.000	0.000	0.000
86	E	86	GLY	0	0.007	-0.011	33.327	0.002	0.002	0.000	0.000	0.000	0.000
87	E	87	GLN	0	-0.002	0.011	35.437	0.000	0.000	0.000	0.000	0.000	0.000
88	E	88	ASP	-1	-0.885	-0.951	38.502	0.000	0.000	0.000	0.000	0.000	0.000
89	E	89	LEU	0	-0.016	-0.006	35.915	-0.002	-0.002	0.000	0.000	0.000	0.000
90	E	90	ASP	-1	-0.792	-0.893	36.464	-0.017	-0.017	0.000	0.000	0.000	0.000
91	E	91	GLU	-1	-0.806	-0.890	39.447	-0.004	-0.004	0.000	0.000	0.000	0.000
92	E	92	ALA	0	-0.018	-0.006	42.645	0.000	0.000	0.000	0.000	0.000	0.000
93	E	93	ARG	1	0.934	0.965	37.137	0.026	0.026	0.000	0.000	0.000	0.000
94	E	94	ALA	0	0.018	0.013	43.238	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	95	MET	0	-0.063	-0.046	44.771	0.001	0.001	0.000	0.000	0.000	0.000
96	E	96	GLU	-1	-0.870	-0.906	46.624	-0.022	-0.022	0.000	0.000	0.000	0.000
97	E	97	ALA	0	-0.003	-0.003	45.751	0.000	0.000	0.000	0.000	0.000	0.000
98	E	98	LYS	1	0.830	0.907	47.190	0.005	0.005	0.000	0.000	0.000	0.000
99	E	99	ARG	1	0.955	0.974	50.522	0.008	0.008	0.000	0.000	0.000	0.000
100	E	100	LYS	1	0.861	0.913	48.572	0.021	0.021	0.000	0.000	0.000	0.000
101	E	101	ALA	0	-0.013	0.002	51.866	0.000	0.000	0.000	0.000	0.000	0.000
102	E	102	GLU	-1	-0.945	-0.986	53.717	-0.006	-0.006	0.000	0.000	0.000	0.000
103	E	103	GLU	-1	-1.009	-0.990	56.138	-0.015	-0.015	0.000	0.000	0.000	0.000
104	E	104	HIS	0	-0.043	-0.011	57.577	0.000	0.000	0.000	0.000	0.000	0.000
105	E	105	ILE	0	-0.009	0.003	56.513	-0.001	-0.001	0.000	0.000	0.000	0.000
106	E	106	SER	0	-0.094	-0.052	57.995	0.000	0.000	0.000	0.000	0.000	0.000
107	E	107	SER	0	0.026	-0.006	59.759	0.000	0.000	0.000	0.000	0.000	0.000
108	E	108	SER	0	-0.026	-0.024	59.052	0.000	0.000	0.000	0.000	0.000	0.000
109	E	109	HIS	0	-0.074	-0.048	61.155	0.000	0.000	0.000	0.000	0.000	0.000
110	E	110	GLY	0	-0.042	-0.009	63.404	0.000	0.000	0.000	0.000	0.000	0.000
111	E	111	ASP	-1	-0.798	-0.902	59.507	-0.004	-0.004	0.000	0.000	0.000	0.000
112	E	112	VAL	0	0.001	0.020	58.332	0.000	0.000	0.000	0.000	0.000	0.000
113	E	113	ASP	-1	-0.827	-0.900	61.811	-0.006	-0.006	0.000	0.000	0.000	0.000
114	E	114	TYR	0	0.028	-0.005	58.694	-0.001	-0.001	0.000	0.000	0.000	0.000
115	E	115	ALA	0	-0.009	0.012	63.392	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	116	GLN	0	-0.047	-0.034	65.464	0.000	0.000	0.000	0.000	0.000	0.000
117	E	117	ALA	0	0.028	0.014	60.850	-0.001	-0.001	0.000	0.000	0.000	0.000
118	E	118	SER	0	-0.030	-0.030	62.543	-0.001	-0.001	0.000	0.000	0.000	0.000
119	E	119	ALA	0	-0.026	-0.003	63.523	-0.001	-0.001	0.000	0.000	0.000	0.000
120	E	120	GLU	-1	-0.892	-0.946	63.480	-0.013	-0.013	0.000	0.000	0.000	0.000
121	E	121	LEU	0	0.002	0.003	58.231	-0.001	-0.001	0.000	0.000	0.000	0.000
122	E	122	ALA	0	-0.009	-0.005	61.939	-0.001	-0.001	0.000	0.000	0.000	0.000
123	E	123	LYS	1	0.943	0.973	64.538	0.014	0.014	0.000	0.000	0.000	0.000
124	E	124	ALA	0	0.012	0.003	61.128	-0.001	-0.001	0.000	0.000	0.000	0.000
125	E	125	ILE	0	0.008	-0.002	59.738	-0.001	-0.001	0.000	0.000	0.000	0.000
126	E	126	ALA	0	-0.020	-0.008	62.313	-0.001	-0.001	0.000	0.000	0.000	0.000
127	E	127	GLN	0	-0.015	-0.025	64.382	0.000	0.000	0.000	0.000	0.000	0.000
128	E	128	LEU	0	0.015	0.016	58.421	-0.001	-0.001	0.000	0.000	0.000	0.000
129	E	129	ARG	1	0.900	0.952	62.382	0.018	0.018	0.000	0.000	0.000	0.000
130	E	130	VAL	0	-0.012	-0.002	64.396	0.000	0.000	0.000	0.000	0.000	0.000
131	E	131	ILE	0	0.019	0.028	61.609	0.000	0.000	0.000	0.000	0.000	0.000
132	E	132	GLU	-1	-0.811	-0.889	60.781	-0.021	-0.021	0.000	0.000	0.000	0.000
133	E	133	LEU	0	-0.153	-0.062	63.233	0.000	0.000	0.000	0.000	0.000	0.000
134	E	134	THR	0	-0.142	-0.096	65.494	0.000	0.000	0.000	0.000	0.000	0.000

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