FMO DATABASE

FMODB ID: Q1GQY

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	OptAll
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	-917317.269257
FMO2-HF: Nuclear repulsion	868982.954101
FMO2-HF: Total energy	-48334.315156
FMO2-MP2: Total energy	-48473.042572

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.
-3.259	0.446	1.257	-2.024	-2.939	-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 : 0.018 / q_NPA : 0.009

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

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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	0.018	0.019	2.734	-2.508	0.353	1.111	-1.781	-2.192	-0.004
4	A	4	GLN	0	-0.079	-0.057	2.742	0.035	0.758	0.146	-0.227	-0.643	-0.001
5	A	5	GLY	0	0.025	0.018	6.296	0.161	0.161	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.003	-0.013	9.770	-0.070	-0.070	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.013	0.015	12.703	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.830	0.908	14.912	0.400	0.400	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.014	-0.020	17.026	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.004	0.013	22.004	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	CYS	0	-0.050	-0.022	25.459	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.022	0.013	28.103	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.005	0.004	31.505	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.043	-0.049	33.352	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.077	0.034	37.848	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.799	-0.868	41.385	-0.065	-0.065	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.710	-0.826	44.629	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.038	-0.014	46.571	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.802	0.876	45.345	0.068	0.068	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.011	0.012	43.941	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.018	-0.005	48.049	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.044	-0.018	51.003	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.023	0.005	46.339	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.011	0.011	49.411	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.039	-0.006	49.419	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.944	-0.963	48.806	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.856	-0.922	44.977	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.015	-0.014	44.174	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.007	0.002	44.116	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.039	0.020	43.486	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.022	0.009	39.539	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.007	-0.007	39.091	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.871	-0.933	38.729	-0.053	-0.053	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.889	-0.925	37.521	-0.060	-0.060	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.016	-0.015	34.092	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.019	0.018	33.971	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.008	-0.010	33.759	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.067	-0.059	28.598	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	SER	0	0.001	-0.008	29.738	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.886	-0.927	28.841	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.110	-0.057	28.744	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.007	0.000	25.081	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.015	0.011	24.296	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.893	0.933	24.130	0.045	0.045	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.045	-0.012	23.039	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.017	0.001	20.010	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.068	-0.040	19.208	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.030	-0.031	21.485	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.023	0.000	19.644	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.015	-0.020	23.687	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.019	0.015	27.334	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.041	0.002	30.605	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.040	0.033	34.116	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.058	-0.033	35.554	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.009	-0.006	39.183	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.012	-0.035	42.312	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	VAL	0	0.035	0.003	42.445	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.051	-0.029	44.625	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.072	-0.042	44.499	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.022	0.007	42.464	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.015	-0.023	42.883	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.052	-0.015	41.656	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.019	-0.017	40.282	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.938	0.964	40.851	0.091	0.091	0.000	0.000	0.000	0.000
65	A	65	HIS	0	0.025	0.014	38.330	0.005	0.005	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.013	0.009	42.131	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.022	-0.015	43.670	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.030	0.009	44.399	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.892	0.948	45.355	0.069	0.069	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.028	0.015	41.841	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.015	0.002	45.085	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.015	-0.007	45.119	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.068	-0.032	46.301	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.834	-0.912	46.691	-0.067	-0.067	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.050	0.037	46.658	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.005	0.012	42.521	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.013	-0.016	38.953	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.044	-0.040	41.558	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.894	-0.929	43.411	-0.073	-0.073	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.042	-0.050	40.756	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.826	0.895	44.113	0.069	0.069	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.843	-0.922	41.228	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.016	0.031	41.265	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.007	-0.005	33.786	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.064	0.040	37.989	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.009	-0.006	35.657	0.005	0.005	0.000	0.000	0.000	0.000
87	A	87	PHE	0	-0.057	-0.027	28.921	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.035	-0.001	27.485	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.042	-0.018	22.607	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.016	0.008	22.174	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.787	-0.897	15.790	-0.351	-0.351	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.018	-0.005	17.352	0.036	0.036	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.833	0.895	14.517	0.140	0.140	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.773	-0.872	14.714	-0.292	-0.292	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.072	0.028	17.432	0.027	0.027	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.033	-0.018	20.535	0.036	0.036	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.026	0.022	18.782	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.024	0.018	21.252	0.016	0.016	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.016	0.002	22.867	0.015	0.015	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.039	-0.022	23.610	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.005	0.012	22.404	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.053	0.017	26.529	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.043	-0.017	28.743	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.908	0.953	30.464	0.080	0.080	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.004	0.021	28.753	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.000	0.014	32.622	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	PRO	0	0.042	0.003	35.262	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.012	-0.002	35.602	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.742	0.846	36.525	0.061	0.061	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.024	0.001	39.576	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.018	-0.013	39.938	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.083	-0.018	36.381	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.047	0.019	30.673	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.841	-0.869	30.229	-0.159	-0.159	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.003	-0.016	24.403	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.837	0.894	25.449	0.174	0.174	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.006	-0.006	20.057	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.025	0.003	18.754	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.917	0.954	19.237	0.249	0.249	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.883	-0.951	17.296	-0.378	-0.378	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.064	-0.034	9.809	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.817	-0.899	12.567	-0.447	-0.447	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.062	0.025	9.315	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.062	-0.018	3.795	-0.132	-0.011	0.000	-0.016	-0.104	0.000

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