FMO DATABASE

FMODB ID: 59L4Z

Calculation Name: 1S7I-A-Xray315

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: 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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	124
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-915706.559214
FMO2-HF: Nuclear repulsion	867374.061302
FMO2-HF: Total energy	-48332.497912
FMO2-MP2: Total energy	-48471.322998

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.
-6.057	-2.805	0.37	-1.472	-2.149	-0.006

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 : -0.014 / q_NPA : -0.027

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	0.024	2.854	-3.071	-0.336	0.352	-1.384	-1.703	-0.006
4	A	4	GLN	0	-0.101	-0.076	3.396	0.783	1.210	0.018	-0.085	-0.360	0.000
5	A	5	GLY	0	-0.018	-0.019	6.326	0.130	0.130	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.092	0.074	9.900	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.063	-0.018	13.318	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.996	0.989	15.500	0.378	0.378	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.022	-0.030	18.471	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.001	0.008	22.371	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.056	-0.023	25.878	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.014	-0.016	28.516	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.022	0.017	31.824	0.007	0.007	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.008	-0.001	33.811	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.064	0.019	37.913	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.861	-0.928	41.524	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.709	-0.851	44.300	-0.049	-0.049	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.057	-0.016	46.340	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.852	0.918	47.585	0.030	0.030	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.037	0.023	44.331	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.032	-0.008	48.409	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.049	-0.031	51.195	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.027	0.007	46.764	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.018	0.022	50.015	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.065	0.001	49.789	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.954	-0.974	49.225	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.907	-0.955	46.314	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.016	-0.023	45.355	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.006	0.000	44.323	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.049	0.034	43.907	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.005	0.004	39.643	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.009	-0.010	39.426	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.888	-0.948	39.314	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.951	-0.984	37.880	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.063	-0.015	35.431	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.011	0.018	34.306	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.037	0.030	34.207	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.026	-0.025	28.562	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.010	-0.015	29.951	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.872	-0.922	29.097	-0.047	-0.047	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.096	-0.058	28.938	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.016	-0.010	25.386	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.018	-0.001	24.650	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.864	0.927	24.238	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.053	-0.020	23.063	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.005	0.016	20.065	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.068	-0.032	19.874	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.042	-0.038	21.823	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.007	0.023	19.939	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.011	-0.027	23.870	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.013	0.024	27.431	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.008	0.018	30.546	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.018	0.024	34.093	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.058	-0.041	35.603	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.009	-0.005	38.986	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.028	-0.004	42.219	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.015	0.014	42.327	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.026	-0.028	44.440	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.091	-0.052	44.219	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.027	0.002	42.558	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.013	-0.002	43.019	0.003	0.003	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.053	-0.021	41.401	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.024	-0.013	40.541	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.973	0.981	41.149	0.079	0.079	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.026	0.011	38.502	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.024	-0.024	42.785	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.010	0.014	44.508	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.056	0.028	44.510	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.864	0.924	45.591	0.069	0.069	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.038	0.031	42.386	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.043	-0.019	45.764	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.018	0.002	45.845	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.032	-0.022	46.541	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.905	-0.943	46.740	-0.058	-0.058	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.077	0.054	46.741	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.010	-0.010	42.576	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.033	-0.020	39.551	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.043	-0.032	41.943	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.914	-0.934	43.962	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.054	-0.060	41.135	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.901	0.948	44.351	0.035	0.035	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.882	-0.946	40.475	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.020	0.043	41.283	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.016	-0.009	34.051	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.062	0.030	37.911	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.014	0.000	35.506	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.052	-0.021	28.674	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.073	0.003	27.758	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.052	-0.024	22.901	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.012	-0.004	22.276	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.891	-0.946	15.872	-0.274	-0.274	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.029	-0.015	18.076	0.036	0.036	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.873	0.912	14.977	-0.098	-0.098	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.803	-0.889	15.187	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.059	0.025	17.840	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	ASN	0	0.031	0.010	21.081	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.015	0.014	19.023	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.021	0.011	21.733	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.003	-0.009	23.272	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.047	-0.022	24.003	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.008	0.011	22.949	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.048	0.003	27.026	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.052	-0.015	29.187	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.880	0.936	30.025	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.008	0.024	29.274	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.014	0.006	33.062	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.028	-0.009	35.481	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.023	0.013	35.793	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.869	0.941	36.689	0.019	0.019	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.034	-0.008	39.788	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.014	-0.011	39.955	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.085	-0.013	36.403	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.039	0.009	30.736	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.885	-0.928	30.252	-0.092	-0.092	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.004	-0.002	25.006	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.839	0.913	25.532	0.125	0.125	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.007	-0.001	20.517	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.002	0.013	19.349	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.916	0.945	19.849	0.234	0.234	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.937	-0.971	17.767	-0.349	-0.349	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.025	-0.003	10.505	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.939	-0.981	13.017	-0.505	-0.505	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.068	0.027	9.480	0.059	0.059	0.000	0.000	0.000	0.000
124	A	124	SER	-1	-0.919	-0.943	4.901	-3.192	-3.102	0.000	-0.003	-0.086	0.000

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