FMO DATABASE

FMODB ID: ZY53N

Calculation Name: 1S7I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S7I

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3Z5

Base Structure: X-ray

Registration Date: 2023-06-20

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	124
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-915891.540383
FMO2-HF: Nuclear repulsion	867558.368685
FMO2-HF: Total energy	-48333.171698
FMO2-MP2: Total energy	-48472.003334

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(A:1:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

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.
-3.024	0.21	0.379	-1.477	-2.138	-0.005

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.017

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	A	3	PHE	0	0.009	0.015	2.853	-2.334	0.371	0.362	-1.382	-1.686	-0.005
4	A	4	GLN	0	-0.095	-0.077	3.376	0.206	0.646	0.018	-0.088	-0.370	0.000
5	A	5	GLY	0	0.020	-0.002	6.327	0.053	0.053	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.092	0.076	9.900	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.061	-0.016	13.320	-0.053	-0.053	0.000	0.000	0.000	0.000
8	A	8	LYS	1	1.000	0.992	15.501	0.306	0.306	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.018	-0.027	18.469	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.001	0.009	22.371	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.060	-0.025	25.879	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.006	-0.013	28.517	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.014	0.015	31.825	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.012	0.000	33.811	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.066	0.020	37.913	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.863	-0.928	41.524	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.708	-0.852	44.301	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.056	-0.016	46.340	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.854	0.918	47.585	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.035	0.022	44.331	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.031	-0.008	48.410	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.048	-0.030	51.196	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.029	0.006	46.764	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.020	0.023	50.016	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.064	0.000	49.790	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.952	-0.973	49.226	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.908	-0.955	46.319	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.012	-0.022	45.356	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.010	-0.002	44.324	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.048	0.034	43.908	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.006	0.003	39.643	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.005	-0.009	39.427	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.891	-0.949	39.316	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.952	-0.985	37.884	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.057	-0.014	35.433	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.008	0.017	34.308	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.037	0.030	34.209	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.025	-0.024	28.551	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.008	-0.015	29.952	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.872	-0.922	29.099	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.096	-0.058	28.940	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.013	-0.009	25.391	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.012	-0.004	24.653	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.869	0.929	24.241	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.051	-0.019	23.066	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.002	0.014	20.067	0.008	0.008	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.068	-0.032	19.876	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.041	-0.038	21.824	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.013	0.020	19.941	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.006	-0.026	23.873	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.011	0.024	27.434	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.005	0.018	30.548	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.020	0.025	34.095	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.056	-0.040	35.605	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.010	-0.005	38.988	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.030	-0.002	42.221	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.013	0.013	42.329	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.024	-0.029	44.441	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.090	-0.051	44.221	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.027	0.002	42.562	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.012	-0.002	43.021	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.053	-0.021	41.402	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.026	-0.014	40.543	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.975	0.982	41.151	0.074	0.074	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.025	0.010	38.504	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.024	-0.024	42.787	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.012	0.015	44.510	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.054	0.027	44.512	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.866	0.926	45.593	0.065	0.065	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.037	0.030	42.389	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.042	-0.019	45.765	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.020	0.002	45.847	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.033	-0.022	46.543	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.905	-0.943	46.742	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.078	0.054	46.743	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.012	-0.011	42.577	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.034	-0.022	39.552	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.042	-0.032	41.944	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.913	-0.933	43.963	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.052	-0.059	41.135	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.901	0.949	44.351	0.033	0.033	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.882	-0.946	40.475	-0.037	-0.037	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.019	0.043	41.283	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.018	-0.010	34.052	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.065	0.030	37.911	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.013	0.000	35.507	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.049	-0.021	28.676	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.070	0.005	27.759	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.053	-0.025	22.903	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.015	-0.003	22.276	0.006	0.006	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.897	-0.950	15.874	-0.201	-0.201	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.029	-0.013	18.077	0.032	0.032	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.871	0.909	14.982	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.807	-0.890	15.192	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.064	0.027	17.845	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.029	0.010	21.086	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.014	0.013	19.027	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.017	0.009	21.732	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.006	-0.006	23.277	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.047	-0.021	24.006	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.012	0.011	22.954	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.047	0.002	27.031	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.050	-0.014	29.189	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.881	0.936	30.029	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.008	0.024	29.274	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.016	0.007	33.062	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.031	-0.007	35.482	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.015	0.010	35.792	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.872	0.941	36.689	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.032	-0.007	39.788	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.011	-0.010	39.955	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.086	-0.013	36.402	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.043	0.010	30.735	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.887	-0.927	30.251	-0.089	-0.089	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.003	-0.002	25.005	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.839	0.914	25.532	0.118	0.118	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.005	0.000	20.516	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.002	0.013	19.350	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.921	0.947	19.849	0.222	0.222	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.935	-0.969	17.769	-0.315	-0.315	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.015	0.001	10.506	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.925	-0.971	13.019	-0.404	-0.404	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.087	0.037	9.486	0.044	0.044	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.073	-0.017	4.103	-0.361	-0.272	-0.001	-0.007	-0.082	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:LEU)