FMO DATABASE

FMODB ID: 82GYY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-901468.210328
FMO2-HF: Nuclear repulsion	850605.947399
FMO2-HF: Total energy	-50862.262928
FMO2-MP2: Total energy	-51010.493067

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.
-1.679	1.737	1.135	-2.301	-2.25	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 : 0.050 / q_NPA : 0.019

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	-0.015	-0.023	3.802	-0.131	2.581	-0.005	-1.502	-1.206	0.004
4	E	4	TYR	0	-0.028	-0.025	4.507	-0.895	-0.828	-0.001	-0.022	-0.044	0.000
5	E	5	HIS	0	-0.079	-0.038	7.098	-0.062	-0.062	0.000	0.000	0.000	0.000
6	E	6	LEU	0	-0.006	0.004	10.589	0.129	0.129	0.000	0.000	0.000	0.000
7	E	7	ASP	-1	-0.791	-0.896	13.294	-0.260	-0.260	0.000	0.000	0.000	0.000
8	E	8	VAL	0	-0.018	-0.005	16.993	0.036	0.036	0.000	0.000	0.000	0.000
9	E	9	VAL	0	-0.005	-0.009	19.630	-0.011	-0.011	0.000	0.000	0.000	0.000
10	E	10	SER	0	0.057	0.040	22.992	0.013	0.013	0.000	0.000	0.000	0.000
11	E	11	ALA	0	-0.018	-0.026	26.386	-0.002	-0.002	0.000	0.000	0.000	0.000
12	E	12	GLU	-1	-0.972	-0.982	29.259	-0.054	-0.054	0.000	0.000	0.000	0.000
13	E	13	GLN	0	-0.031	-0.020	27.302	-0.011	-0.011	0.000	0.000	0.000	0.000
14	E	14	GLN	0	-0.016	-0.010	22.940	0.012	0.012	0.000	0.000	0.000	0.000
15	E	15	MET	0	-0.032	-0.011	22.591	-0.001	-0.001	0.000	0.000	0.000	0.000
16	E	16	PHE	0	0.014	-0.001	14.828	-0.017	-0.017	0.000	0.000	0.000	0.000
17	E	17	SER	0	-0.015	0.002	16.979	0.008	0.008	0.000	0.000	0.000	0.000
18	E	18	GLY	0	0.016	0.016	14.442	0.002	0.002	0.000	0.000	0.000	0.000
19	E	19	LEU	0	-0.025	-0.007	8.394	0.014	0.014	0.000	0.000	0.000	0.000
20	E	20	VAL	0	-0.019	-0.004	9.624	0.093	0.093	0.000	0.000	0.000	0.000
21	E	21	GLU	-1	-0.863	-0.961	7.380	-1.274	-1.274	0.000	0.000	0.000	0.000
22	E	22	LYS	1	0.828	0.912	7.552	0.285	0.285	0.000	0.000	0.000	0.000
23	E	23	ILE	0	0.034	0.039	10.046	-0.018	-0.018	0.000	0.000	0.000	0.000
24	E	24	GLN	0	-0.162	-0.113	13.449	0.050	0.050	0.000	0.000	0.000	0.000
25	E	25	VAL	0	0.055	0.027	16.285	-0.022	-0.022	0.000	0.000	0.000	0.000
26	E	26	THR	0	-0.012	-0.010	19.016	0.017	0.017	0.000	0.000	0.000	0.000
27	E	27	GLY	0	0.040	0.017	21.239	-0.005	-0.005	0.000	0.000	0.000	0.000
28	E	28	SER	0	-0.063	-0.043	21.889	-0.007	-0.007	0.000	0.000	0.000	0.000
29	E	29	GLU	-1	-0.906	-0.958	23.378	0.088	0.088	0.000	0.000	0.000	0.000
30	E	30	GLY	0	-0.033	-0.013	22.699	0.005	0.005	0.000	0.000	0.000	0.000
31	E	31	GLU	-1	-0.851	-0.911	19.634	-0.003	-0.003	0.000	0.000	0.000	0.000
32	E	32	LEU	0	0.020	0.020	15.961	0.030	0.030	0.000	0.000	0.000	0.000
33	E	33	GLY	0	0.019	0.027	13.841	-0.053	-0.053	0.000	0.000	0.000	0.000
34	E	34	ILE	0	-0.015	0.011	9.594	0.084	0.084	0.000	0.000	0.000	0.000
35	E	35	TYR	0	0.063	0.027	6.240	-0.184	-0.184	0.000	0.000	0.000	0.000
36	E	36	PRO	0	0.023	0.006	2.357	-0.340	0.166	1.142	-0.769	-0.878	-0.003
37	E	37	GLY	0	-0.022	-0.014	4.378	0.699	0.830	-0.001	-0.008	-0.122	0.000
38	E	38	HIS	0	-0.065	-0.027	5.696	-0.213	-0.213	0.000	0.000	0.000	0.000
39	E	39	ALA	0	-0.008	0.000	9.015	0.030	0.030	0.000	0.000	0.000	0.000
40	E	40	PRO	0	0.005	-0.006	11.941	-0.078	-0.078	0.000	0.000	0.000	0.000
41	E	41	LEU	0	-0.016	0.000	14.321	-0.006	-0.006	0.000	0.000	0.000	0.000
42	E	42	LEU	0	0.015	0.015	16.590	-0.026	-0.026	0.000	0.000	0.000	0.000
43	E	43	THR	0	-0.012	-0.011	19.146	0.008	0.008	0.000	0.000	0.000	0.000
44	E	44	ALA	0	0.036	0.040	21.595	-0.014	-0.014	0.000	0.000	0.000	0.000
45	E	45	ILE	0	-0.018	-0.007	20.244	0.010	0.010	0.000	0.000	0.000	0.000
46	E	46	LYS	1	0.906	0.947	23.334	-0.028	-0.028	0.000	0.000	0.000	0.000
47	E	47	PRO	0	-0.026	-0.010	25.307	-0.007	-0.007	0.000	0.000	0.000	0.000
48	E	48	GLY	0	-0.006	-0.009	25.925	0.006	0.006	0.000	0.000	0.000	0.000
49	E	49	MET	0	-0.044	-0.003	23.319	-0.004	-0.004	0.000	0.000	0.000	0.000
50	E	50	ILE	0	0.010	0.028	16.642	0.012	0.012	0.000	0.000	0.000	0.000
51	E	51	ARG	1	0.812	0.888	15.049	0.176	0.176	0.000	0.000	0.000	0.000
52	E	52	ILE	0	0.032	0.010	14.316	0.000	0.000	0.000	0.000	0.000	0.000
53	E	53	VAL	0	-0.020	-0.006	12.044	0.022	0.022	0.000	0.000	0.000	0.000
54	E	54	LYS	1	0.957	0.979	11.854	0.282	0.282	0.000	0.000	0.000	0.000
55	E	55	GLN	0	0.028	0.009	9.258	0.129	0.129	0.000	0.000	0.000	0.000
56	E	56	HIS	0	-0.066	-0.033	11.555	0.093	0.093	0.000	0.000	0.000	0.000
57	E	57	GLY	0	0.013	0.010	12.578	0.117	0.117	0.000	0.000	0.000	0.000
58	E	58	HIS	0	-0.066	-0.026	14.158	0.065	0.065	0.000	0.000	0.000	0.000
59	E	59	GLU	-1	-0.815	-0.899	16.397	-0.254	-0.254	0.000	0.000	0.000	0.000
60	E	60	GLU	-1	-0.911	-0.960	18.150	-0.265	-0.265	0.000	0.000	0.000	0.000
61	E	61	PHE	0	-0.044	-0.023	19.271	0.005	0.005	0.000	0.000	0.000	0.000
62	E	62	ILE	0	0.051	0.028	20.497	0.003	0.003	0.000	0.000	0.000	0.000
63	E	63	TYR	0	0.021	-0.001	23.280	0.009	0.009	0.000	0.000	0.000	0.000
64	E	64	LEU	0	0.006	0.000	21.085	-0.002	-0.002	0.000	0.000	0.000	0.000
65	E	65	SER	0	0.009	-0.001	25.782	0.006	0.006	0.000	0.000	0.000	0.000
66	E	66	GLY	0	0.035	0.011	26.085	0.009	0.009	0.000	0.000	0.000	0.000
67	E	67	GLY	0	0.053	0.041	24.891	-0.011	-0.011	0.000	0.000	0.000	0.000
68	E	68	ILE	0	-0.036	-0.021	21.448	0.013	0.013	0.000	0.000	0.000	0.000
69	E	69	LEU	0	-0.028	-0.001	15.107	-0.021	-0.021	0.000	0.000	0.000	0.000
70	E	70	GLU	-1	-0.861	-0.934	17.292	0.120	0.120	0.000	0.000	0.000	0.000
71	E	71	VAL	0	-0.003	-0.003	11.164	-0.037	-0.037	0.000	0.000	0.000	0.000
72	E	72	GLN	0	-0.041	-0.025	12.682	0.063	0.063	0.000	0.000	0.000	0.000
73	E	73	PRO	0	-0.036	-0.032	10.121	0.044	0.044	0.000	0.000	0.000	0.000
74	E	74	GLY	0	-0.001	0.007	7.827	-0.095	-0.095	0.000	0.000	0.000	0.000
75	E	75	ASN	0	-0.032	-0.027	8.899	-0.094	-0.094	0.000	0.000	0.000	0.000
76	E	76	VAL	0	0.015	0.022	10.280	0.100	0.100	0.000	0.000	0.000	0.000
77	E	77	THR	0	0.061	0.028	13.006	-0.075	-0.075	0.000	0.000	0.000	0.000
78	E	78	VAL	0	-0.045	-0.029	16.712	0.035	0.035	0.000	0.000	0.000	0.000
79	E	79	LEU	0	-0.007	-0.008	19.066	-0.017	-0.017	0.000	0.000	0.000	0.000
80	E	80	ALA	0	-0.006	-0.012	22.552	0.012	0.012	0.000	0.000	0.000	0.000
81	E	81	ASP	-1	-0.884	-0.947	24.730	-0.013	-0.013	0.000	0.000	0.000	0.000
82	E	82	THR	0	-0.017	-0.024	28.412	-0.005	-0.005	0.000	0.000	0.000	0.000
83	E	83	ALA	0	-0.047	-0.026	30.777	-0.002	-0.002	0.000	0.000	0.000	0.000
84	E	84	ILE	0	0.009	-0.004	31.749	0.003	0.003	0.000	0.000	0.000	0.000
85	E	85	ARG	1	0.805	0.892	31.624	0.008	0.008	0.000	0.000	0.000	0.000
86	E	86	GLY	0	0.025	0.000	33.327	0.002	0.002	0.000	0.000	0.000	0.000
87	E	87	GLN	0	0.034	0.029	35.438	-0.001	-0.001	0.000	0.000	0.000	0.000
88	E	88	ASP	-1	-0.892	-0.953	38.503	0.008	0.008	0.000	0.000	0.000	0.000
89	E	89	LEU	0	-0.026	-0.014	36.114	-0.002	-0.002	0.000	0.000	0.000	0.000
90	E	90	ASP	-1	-0.769	-0.863	36.494	-0.003	-0.003	0.000	0.000	0.000	0.000
91	E	91	GLU	-1	-0.842	-0.930	39.452	0.004	0.004	0.000	0.000	0.000	0.000
92	E	92	ALA	0	-0.027	-0.019	42.653	-0.001	-0.001	0.000	0.000	0.000	0.000
93	E	93	ARG	1	0.930	0.960	37.503	0.017	0.017	0.000	0.000	0.000	0.000
94	E	94	ALA	0	0.028	0.018	43.245	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	95	MET	0	-0.095	-0.053	44.779	0.000	0.000	0.000	0.000	0.000	0.000
96	E	96	GLU	-1	-0.919	-0.940	46.601	-0.016	-0.016	0.000	0.000	0.000	0.000
97	E	97	ALA	0	0.000	0.003	45.744	-0.001	-0.001	0.000	0.000	0.000	0.000
98	E	98	LYS	1	0.906	0.960	47.612	-0.002	-0.002	0.000	0.000	0.000	0.000
99	E	99	ARG	1	0.959	0.972	50.532	0.003	0.003	0.000	0.000	0.000	0.000
100	E	100	LYS	1	0.905	0.944	48.576	0.015	0.015	0.000	0.000	0.000	0.000
101	E	101	ALA	0	-0.003	0.008	51.914	0.000	0.000	0.000	0.000	0.000	0.000
102	E	102	GLU	-1	-0.970	-0.996	53.729	-0.001	-0.001	0.000	0.000	0.000	0.000
103	E	103	GLU	-1	-1.016	-0.988	56.148	-0.011	-0.011	0.000	0.000	0.000	0.000
104	E	104	HIS	0	-0.021	-0.003	57.589	-0.001	-0.001	0.000	0.000	0.000	0.000
105	E	105	ILE	0	-0.023	-0.004	56.417	-0.001	-0.001	0.000	0.000	0.000	0.000
106	E	106	SER	0	-0.088	-0.048	57.904	0.000	0.000	0.000	0.000	0.000	0.000
107	E	107	SER	0	0.024	-0.007	59.891	0.000	0.000	0.000	0.000	0.000	0.000
108	E	108	SER	0	0.000	0.002	59.100	0.000	0.000	0.000	0.000	0.000	0.000
109	E	109	HIS	0	-0.079	-0.047	61.114	0.000	0.000	0.000	0.000	0.000	0.000
110	E	110	GLY	0	-0.033	-0.001	63.269	0.000	0.000	0.000	0.000	0.000	0.000
111	E	111	ASP	-1	-0.846	-0.943	59.431	0.001	0.001	0.000	0.000	0.000	0.000
112	E	112	VAL	0	0.020	0.029	58.435	0.000	0.000	0.000	0.000	0.000	0.000
113	E	113	ASP	-1	-0.831	-0.898	61.832	-0.002	-0.002	0.000	0.000	0.000	0.000
114	E	114	TYR	0	0.025	-0.010	58.724	-0.001	-0.001	0.000	0.000	0.000	0.000
115	E	115	ALA	0	-0.019	0.000	63.450	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	116	GLN	0	-0.029	-0.033	65.522	0.000	0.000	0.000	0.000	0.000	0.000
117	E	117	ALA	0	0.002	0.005	60.895	-0.001	-0.001	0.000	0.000	0.000	0.000
118	E	118	SER	0	-0.019	-0.020	62.605	-0.001	-0.001	0.000	0.000	0.000	0.000
119	E	119	ALA	0	-0.029	-0.003	63.584	-0.001	-0.001	0.000	0.000	0.000	0.000
120	E	120	GLU	-1	-0.881	-0.941	63.401	-0.009	-0.009	0.000	0.000	0.000	0.000
121	E	121	LEU	0	0.004	0.005	58.441	-0.001	-0.001	0.000	0.000	0.000	0.000
122	E	122	ALA	0	-0.008	-0.001	61.992	-0.001	-0.001	0.000	0.000	0.000	0.000
123	E	123	LYS	1	0.931	0.968	64.589	0.010	0.010	0.000	0.000	0.000	0.000
124	E	124	ALA	0	0.016	0.006	61.143	-0.001	-0.001	0.000	0.000	0.000	0.000
125	E	125	ILE	0	0.005	-0.002	59.781	-0.001	-0.001	0.000	0.000	0.000	0.000
126	E	126	ALA	0	-0.027	-0.011	62.356	-0.001	-0.001	0.000	0.000	0.000	0.000
127	E	127	GLN	0	-0.018	-0.033	64.283	0.000	0.000	0.000	0.000	0.000	0.000
128	E	128	LEU	0	0.028	0.025	58.329	-0.001	-0.001	0.000	0.000	0.000	0.000
129	E	129	ARG	1	0.980	1.006	62.416	0.014	0.014	0.000	0.000	0.000	0.000
130	E	130	VAL	0	-0.046	-0.024	64.428	0.000	0.000	0.000	0.000	0.000	0.000
131	E	131	ILE	0	0.017	0.003	61.483	0.000	0.000	0.000	0.000	0.000	0.000
132	E	132	GLU	-1	-0.895	-0.944	60.805	-0.018	-0.018	0.000	0.000	0.000	0.000
133	E	133	LEU	0	-0.174	-0.070	63.257	0.000	0.000	0.000	0.000	0.000	0.000
134	E	134	THR	0	-0.077	-0.040	65.534	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)