FMO DATABASE

FMODB ID: 6N1MZ

Calculation Name: 3MSO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MSO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I1Z5

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	134
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1164187.519505
FMO2-HF: Nuclear repulsion	1112005.118489
FMO2-HF: Total energy	-52182.401016
FMO2-MP2: Total energy	-52333.156914

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-3.233	0.223	0.078	-1.522	-2.012	0.007

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.022

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	4	LEU	0	-0.019	-0.013	2.874	-2.975	0.097	0.078	-1.442	-1.709	0.007
4	A	5	PRO	0	-0.016	-0.001	4.728	0.493	0.587	-0.001	-0.016	-0.076	0.000
5	A	6	LEU	0	-0.031	-0.015	6.534	0.118	0.118	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.827	-0.907	9.251	-0.103	-0.103	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.010	-0.013	11.311	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.021	-0.014	12.044	0.002	0.002	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.054	0.032	11.387	0.013	0.013	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.014	-0.010	7.803	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.003	0.002	8.535	0.017	0.017	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.012	-0.019	11.069	0.053	0.053	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.015	0.001	5.402	0.032	0.032	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.014	-0.006	7.406	0.121	0.121	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.818	-0.881	8.288	0.104	0.104	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.007	-0.018	9.940	0.024	0.024	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.019	-0.034	5.094	0.146	0.146	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.006	0.010	9.821	0.042	0.042	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.057	-0.031	11.873	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.010	0.010	12.468	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.028	-0.008	11.671	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.787	0.885	13.768	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.816	0.896	16.687	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.789	-0.859	18.268	0.024	0.024	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.008	-0.003	16.301	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.010	-0.024	19.937	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.016	-0.013	20.127	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.018	0.007	17.217	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.017	-0.022	19.560	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.806	0.881	17.116	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.006	0.005	14.483	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.051	-0.007	17.747	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	34	HIS	0	0.043	0.043	20.178	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.013	-0.006	22.422	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.896	-0.960	25.789	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.058	-0.013	21.348	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.022	-0.015	22.414	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.012	0.011	19.785	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.828	0.884	21.635	0.083	0.083	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.052	0.019	21.990	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.025	0.024	22.157	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.013	-0.018	24.012	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.067	-0.036	27.323	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.047	0.033	27.520	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.922	0.960	28.570	0.020	0.020	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.020	0.023	26.233	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.060	-0.039	25.943	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.007	-0.005	25.932	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.044	0.031	26.560	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.007	0.001	24.105	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.019	-0.021	24.879	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.021	0.010	26.929	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.037	0.016	21.197	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.030	0.013	22.071	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	MET	0	0.016	0.022	23.154	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.009	0.005	23.417	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.024	0.018	18.013	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.040	-0.029	20.867	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.040	-0.020	22.743	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.011	-0.007	19.867	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.018	-0.002	17.523	0.007	0.007	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.055	-0.027	20.431	0.007	0.007	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.047	-0.013	23.802	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.015	-0.012	18.383	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.845	-0.900	21.614	0.049	0.049	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.810	-0.901	19.925	0.053	0.053	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.047	-0.012	12.932	0.007	0.007	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.014	0.010	13.685	0.016	0.016	0.000	0.000	0.000	0.000
69	A	70	TYR	0	0.004	-0.029	8.586	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	71	HIS	0	-0.056	-0.043	9.578	0.045	0.045	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.786	0.870	7.522	0.284	0.284	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.049	0.025	4.053	-0.979	-0.689	0.001	-0.064	-0.227	0.000
73	A	74	LEU	0	-0.038	-0.016	5.878	-0.334	-0.334	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.054	0.024	7.518	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.050	-0.044	9.129	0.075	0.075	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.006	-0.026	12.224	-0.047	-0.047	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.838	-0.890	14.550	-0.273	-0.273	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.030	0.025	11.261	0.020	0.020	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.797	0.889	12.068	0.163	0.163	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.028	-0.016	12.744	0.059	0.059	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.017	0.001	6.869	-0.117	-0.117	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.011	-0.005	9.363	0.126	0.126	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.006	-0.001	6.827	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.755	-0.845	9.533	0.064	0.064	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.022	0.011	11.048	0.101	0.101	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.012	-0.004	13.679	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.004	0.009	16.720	0.016	0.016	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.831	0.897	19.511	-0.048	-0.048	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.029	0.021	23.304	0.001	0.001	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.007	0.001	26.030	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.848	-0.930	28.143	0.012	0.012	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.805	0.897	27.193	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.875	-0.915	23.518	0.036	0.036	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.088	-0.049	19.872	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.812	0.884	15.063	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.040	0.011	16.846	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.052	-0.013	13.688	0.018	0.018	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.744	-0.853	12.231	0.020	0.020	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.065	-0.037	12.357	-0.041	-0.041	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.001	0.008	11.296	0.027	0.027	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.916	0.958	13.031	0.087	0.087	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.009	-0.021	10.303	0.024	0.024	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.772	-0.883	15.702	-0.113	-0.113	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.812	-0.905	17.182	-0.145	-0.145	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.858	-0.905	18.411	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.007	-0.007	15.326	0.006	0.006	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.747	0.872	15.527	0.067	0.067	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.009	-0.003	14.246	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.019	-0.005	17.219	0.023	0.023	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.841	-0.890	18.380	-0.078	-0.078	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.032	0.022	14.762	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.910	-0.961	17.390	-0.067	-0.067	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.027	0.017	17.195	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.046	-0.014	18.407	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.026	0.009	18.949	0.008	0.008	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.901	0.971	20.418	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.021	0.006	22.539	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.057	0.011	25.828	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.024	0.009	28.727	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.043	0.024	25.423	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.003	0.001	24.852	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.017	-0.013	26.583	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.020	0.025	27.928	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.002	0.001	22.728	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.022	-0.004	26.661	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.902	-0.931	29.134	0.003	0.003	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.846	-0.915	28.193	0.010	0.010	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.022	-0.013	25.198	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.005	0.006	28.853	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.752	0.856	32.521	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.887	0.930	27.012	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.065	-0.002	30.433	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.018	-0.003	32.605	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.038	-0.020	32.384	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)