FMO DATABASE

FMODB ID: VQL61

Calculation Name: 3SO6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SO6

Chain ID: A

ChEMBL ID:

UniProt ID: D3ZAR1

Base Structure: X-ray

Registration Date: 2023-09-23

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1219003.084471
FMO2-HF: Nuclear repulsion	1165138.386193
FMO2-HF: Total energy	-53864.698277
FMO2-MP2: Total energy	-54019.881424

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:42:MET)

Summations of interaction energy for fragment #1(A:42:MET)

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.
-20.321	-9.339	16.381	-7.028	-20.329	-0.041

Interaction energy analysis for fragmet #1(A:42:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / 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

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	44	GLY	0	-0.019	-0.025	2.636	-4.735	-2.185	1.001	-1.558	-1.993	-0.010
4	A	45	MET	0	-0.004	0.015	3.398	0.494	1.075	0.020	-0.096	-0.505	0.000
5	A	46	VAL	0	0.030	0.007	5.169	0.306	0.351	-0.001	0.000	-0.043	0.000
6	A	47	PHE	0	-0.005	-0.003	5.848	0.097	0.097	0.000	0.000	0.000	0.000
7	A	48	SER	0	0.011	0.014	10.777	0.063	0.063	0.000	0.000	0.000	0.000
8	A	49	LEU	0	-0.041	-0.022	11.816	0.026	0.026	0.000	0.000	0.000	0.000
9	A	50	LYS	1	0.934	0.965	15.916	0.248	0.248	0.000	0.000	0.000	0.000
10	A	51	TYR	0	-0.002	-0.008	17.633	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	52	LEU	0	-0.062	-0.042	19.168	0.013	0.013	0.000	0.000	0.000	0.000
12	A	53	GLY	0	0.033	0.016	20.241	0.014	0.014	0.000	0.000	0.000	0.000
13	A	54	MET	0	-0.002	0.000	20.134	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	55	THR	0	-0.052	-0.013	21.698	0.005	0.005	0.000	0.000	0.000	0.000
15	A	56	LEU	0	0.073	0.047	22.326	0.002	0.002	0.000	0.000	0.000	0.000
16	A	57	VAL	0	-0.060	-0.044	20.526	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	58	GLU	-1	-0.856	-0.933	23.858	0.025	0.025	0.000	0.000	0.000	0.000
18	A	59	ARG	1	0.865	0.914	23.581	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	60	PRO	0	0.058	0.033	18.607	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	61	LYS	1	0.873	0.926	15.138	-0.252	-0.252	0.000	0.000	0.000	0.000
21	A	62	GLY	0	0.082	0.042	18.380	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	63	GLU	-1	-0.934	-0.967	19.437	-0.049	-0.049	0.000	0.000	0.000	0.000
23	A	64	GLU	-1	-0.764	-0.877	20.482	0.015	0.015	0.000	0.000	0.000	0.000
24	A	65	LEU	0	-0.078	-0.020	21.278	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	66	SER	0	0.042	0.003	18.149	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	67	ALA	0	0.004	0.021	20.073	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	68	ALA	0	-0.024	-0.010	22.387	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	69	ALA	0	-0.007	-0.009	21.148	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	70	VAL	0	0.065	0.028	18.847	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	71	LYS	1	0.906	0.961	21.828	0.049	0.049	0.000	0.000	0.000	0.000
31	A	72	ARG	1	0.911	0.960	25.403	0.022	0.022	0.000	0.000	0.000	0.000
32	A	73	ILE	0	-0.011	0.014	20.524	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	74	VAL	0	-0.021	-0.022	22.604	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	75	ALA	0	-0.037	-0.010	24.998	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	76	THR	0	0.004	-0.011	27.175	0.003	0.003	0.000	0.000	0.000	0.000
36	A	77	ALA	0	0.035	0.022	25.038	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	78	LYS	1	0.880	0.946	26.889	0.100	0.100	0.000	0.000	0.000	0.000
38	A	79	ALA	0	0.009	0.016	29.532	0.001	0.001	0.000	0.000	0.000	0.000
39	A	80	SER	0	-0.041	-0.024	29.186	0.003	0.003	0.000	0.000	0.000	0.000
40	A	81	GLY	0	0.021	0.012	31.579	0.003	0.003	0.000	0.000	0.000	0.000
41	A	82	LYS	1	0.927	0.968	29.734	0.074	0.074	0.000	0.000	0.000	0.000
42	A	83	LYS	1	0.902	0.946	27.535	0.110	0.110	0.000	0.000	0.000	0.000
43	A	84	LEU	0	0.026	0.009	22.046	0.002	0.002	0.000	0.000	0.000	0.000
44	A	85	GLN	0	-0.008	-0.002	21.163	0.000	0.000	0.000	0.000	0.000	0.000
45	A	86	LYS	1	0.923	0.953	19.792	0.185	0.185	0.000	0.000	0.000	0.000
46	A	87	VAL	0	0.041	0.027	14.825	0.017	0.017	0.000	0.000	0.000	0.000
47	A	88	THR	0	-0.032	-0.019	12.066	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	89	LEU	0	0.008	0.012	9.266	0.052	0.052	0.000	0.000	0.000	0.000
49	A	90	LYS	1	0.829	0.913	6.750	1.393	1.393	0.000	0.000	0.000	0.000
50	A	91	VAL	0	0.001	0.001	2.540	-0.166	0.288	0.359	-0.144	-0.668	0.001
51	A	92	SER	0	0.010	-0.001	2.642	-4.064	-2.563	1.082	-1.122	-1.461	-0.005
52	A	93	PRO	0	0.071	0.018	2.491	-1.267	-1.406	4.859	-0.803	-3.917	0.007
53	A	94	ARG	1	0.877	0.941	4.879	-1.542	-1.382	0.009	-0.077	-0.092	0.000
54	A	95	GLY	0	0.013	0.014	6.949	-0.247	-0.247	0.000	0.000	0.000	0.000
55	A	96	ILE	0	-0.045	-0.013	6.799	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	97	ILE	0	-0.013	0.003	8.718	0.059	0.059	0.000	0.000	0.000	0.000
57	A	98	LEU	0	0.020	0.020	11.020	-0.126	-0.126	0.000	0.000	0.000	0.000
58	A	99	THR	0	0.045	0.012	13.633	0.031	0.031	0.000	0.000	0.000	0.000
59	A	100	ASP	-1	-0.739	-0.835	15.995	-0.204	-0.204	0.000	0.000	0.000	0.000
60	A	101	SER	0	-0.041	-0.049	17.550	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	102	LEU	0	-0.068	-0.020	18.924	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	103	THR	0	0.005	-0.031	22.139	0.005	0.005	0.000	0.000	0.000	0.000
63	A	104	SER	0	-0.048	-0.009	18.435	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	105	GLN	0	0.025	0.020	18.844	0.003	0.003	0.000	0.000	0.000	0.000
65	A	106	LEU	0	-0.068	-0.044	15.356	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	107	ILE	0	-0.009	0.000	17.193	0.014	0.014	0.000	0.000	0.000	0.000
67	A	108	GLU	-1	-0.792	-0.892	16.156	0.027	0.027	0.000	0.000	0.000	0.000
68	A	109	ASN	0	-0.056	-0.022	12.352	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	110	VAL	0	0.020	0.023	11.641	0.035	0.035	0.000	0.000	0.000	0.000
70	A	111	SER	0	0.019	0.003	11.086	0.094	0.094	0.000	0.000	0.000	0.000
71	A	112	ILE	0	0.059	-0.002	6.705	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	113	TYR	0	-0.025	-0.015	10.313	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	114	ARG	1	0.773	0.877	13.630	-0.140	-0.140	0.000	0.000	0.000	0.000
74	A	115	ILE	0	-0.043	-0.004	9.126	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	116	SER	0	-0.043	-0.030	12.677	0.064	0.064	0.000	0.000	0.000	0.000
76	A	117	TYR	0	0.037	0.012	13.196	0.036	0.036	0.000	0.000	0.000	0.000
77	A	118	CYS	0	-0.027	-0.015	9.580	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	119	THR	0	-0.021	-0.004	11.977	0.013	0.013	0.000	0.000	0.000	0.000
79	A	120	ALA	0	0.043	0.036	13.436	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	121	ASP	-1	-0.857	-0.945	14.749	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	122	LYS	1	1.013	1.010	18.414	0.041	0.041	0.000	0.000	0.000	0.000
82	A	123	MET	0	-0.046	-0.014	21.244	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	124	HIS	0	-0.020	-0.023	21.639	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	125	ASP	-1	-0.726	-0.838	19.646	-0.196	-0.196	0.000	0.000	0.000	0.000
85	A	126	LYS	1	0.820	0.909	18.430	0.177	0.177	0.000	0.000	0.000	0.000
86	A	127	VAL	0	-0.029	-0.023	17.384	-0.029	-0.029	0.000	0.000	0.000	0.000
87	A	128	PHE	0	0.039	0.033	9.491	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	129	ALA	0	0.010	-0.008	13.769	0.010	0.010	0.000	0.000	0.000	0.000
89	A	130	TYR	0	0.034	0.017	11.315	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	131	ILE	0	0.004	-0.002	13.366	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	132	ALA	0	-0.007	-0.016	14.117	0.045	0.045	0.000	0.000	0.000	0.000
92	A	133	GLN	0	0.024	0.034	16.002	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	134	SER	0	-0.022	-0.016	18.212	0.011	0.011	0.000	0.000	0.000	0.000
94	A	135	GLN	0	-0.012	-0.010	18.163	0.028	0.028	0.000	0.000	0.000	0.000
95	A	136	GLN	0	0.008	-0.004	20.824	0.012	0.012	0.000	0.000	0.000	0.000
96	A	137	ASN	0	0.010	0.022	23.902	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	138	GLU	-1	-0.884	-0.948	23.645	0.082	0.082	0.000	0.000	0.000	0.000
98	A	139	SER	0	-0.051	-0.018	24.112	0.001	0.001	0.000	0.000	0.000	0.000
99	A	140	LEU	0	0.019	0.005	20.150	0.012	0.012	0.000	0.000	0.000	0.000
100	A	141	GLU	-1	-0.795	-0.877	19.166	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	142	CYS	0	-0.106	-0.053	17.197	0.002	0.002	0.000	0.000	0.000	0.000
102	A	143	HIS	0	0.071	0.037	15.591	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	144	ALA	0	0.011	-0.004	15.701	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	145	PHE	0	0.039	0.010	13.980	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	146	LEU	0	-0.025	-0.008	16.549	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	147	CYS	0	-0.007	0.017	14.696	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	148	THR	0	0.019	-0.010	17.062	0.033	0.033	0.000	0.000	0.000	0.000
108	A	149	LYS	1	0.891	0.916	17.985	0.337	0.337	0.000	0.000	0.000	0.000
109	A	150	ARG	1	0.954	0.960	17.165	0.159	0.159	0.000	0.000	0.000	0.000
110	A	151	LYN	0	0.092	0.055	15.743	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	152	VAL	0	-0.036	-0.012	12.894	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	153	ALA	0	0.068	0.036	12.101	-0.081	-0.081	0.000	0.000	0.000	0.000
113	A	154	GLN	0	0.007	-0.007	11.856	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	155	ALA	0	0.017	0.016	9.446	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	156	VAL	0	0.000	0.015	7.661	-0.267	-0.267	0.000	0.000	0.000	0.000
116	A	157	THR	0	0.016	-0.008	6.805	-0.134	-0.134	0.000	0.000	0.000	0.000
117	A	158	LEU	0	0.009	0.004	7.543	0.103	0.103	0.000	0.000	0.000	0.000
118	A	159	THR	0	-0.027	-0.020	2.622	-0.379	-0.033	0.780	-0.194	-0.932	0.000
119	A	160	VAL	0	-0.015	-0.021	2.579	-2.396	-1.327	0.920	-0.780	-1.209	-0.012
120	A	161	ALA	0	0.013	0.015	4.722	0.615	0.714	-0.001	-0.003	-0.094	0.000
121	A	162	GLN	0	0.004	-0.001	2.543	-5.621	-2.666	3.101	-1.854	-4.202	-0.019
122	A	163	ALA	0	0.022	0.007	2.392	0.369	1.992	3.425	-2.078	-2.969	-0.003
123	A	164	PHE	0	0.001	-0.010	3.628	1.032	-0.867	0.059	2.214	-0.374	-0.001
124	A	165	LYS	1	0.859	0.908	6.744	-0.791	-0.791	0.000	0.000	0.000	0.000
125	A	166	VAL	0	0.027	0.009	2.391	-1.900	-0.566	0.769	-0.498	-1.604	0.001
126	A	167	ALA	0	-0.034	-0.022	5.559	-0.706	-0.706	0.000	0.000	0.000	0.000
127	A	168	PHE	0	-0.002	-0.002	7.624	-0.391	-0.391	0.000	0.000	0.000	0.000
128	A	169	GLU	-1	-0.780	-0.869	8.071	0.452	0.452	0.000	0.000	0.000	0.000
129	A	170	PHE	0	-0.029	-0.022	4.394	-0.275	-0.159	-0.001	-0.007	-0.108	0.000
130	A	171	TRP	0	-0.038	-0.015	9.870	-0.090	-0.090	0.000	0.000	0.000	0.000
131	A	172	GLN	0	0.002	0.004	12.814	-0.051	-0.051	0.000	0.000	0.000	0.000
132	A	173	VAL	0	-0.039	-0.009	11.785	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	174	SER	0	-0.035	-0.009	14.646	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	175	LEU	0	-0.005	0.003	10.712	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	176	VAL	0	-0.009	-0.016	11.260	0.049	0.049	0.000	0.000	0.000	0.000
136	A	177	PRO	0	0.023	0.023	7.279	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	178	ARG	1	0.977	0.989	4.265	-0.422	-0.235	0.000	-0.028	-0.158	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:MET)