FMO DATABASE

FMODB ID: Z64JN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1167161.276221
FMO2-HF: Nuclear repulsion	1114978.647132
FMO2-HF: Total energy	-52182.629089
FMO2-MP2: Total energy	-52333.339293

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.
-2.801	0.7	0.016	-1.678	-1.839	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 : 0.050 / 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	-0.005	3.262	-2.585	0.551	0.016	-1.598	-1.554	0.007
4	A	5	PRO	0	-0.019	-0.004	5.001	0.471	0.546	-0.001	-0.011	-0.063	0.000
5	A	6	LEU	0	-0.015	-0.007	6.992	0.113	0.113	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.827	-0.902	9.714	-0.104	-0.104	0.000	0.000	0.000	0.000
7	A	8	ALA	0	-0.015	-0.017	11.585	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.016	-0.013	12.197	0.029	0.029	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.049	0.028	11.729	0.025	0.025	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.019	-0.010	7.911	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.004	0.003	8.660	0.056	0.056	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.001	-0.023	11.111	0.066	0.066	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.013	-0.002	5.548	0.029	0.029	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.006	0.000	7.508	0.126	0.126	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.797	-0.862	8.390	0.219	0.219	0.000	0.000	0.000	0.000
16	A	17	TRP	0	-0.007	-0.011	9.790	0.020	0.020	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.006	-0.017	5.001	0.177	0.177	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.008	0.013	9.799	0.065	0.065	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.070	-0.041	11.798	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.003	0.005	12.078	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.025	-0.011	11.321	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.772	0.872	13.431	-0.205	-0.205	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.803	0.880	16.512	-0.157	-0.157	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.782	-0.845	18.056	0.092	0.092	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.022	0.010	15.805	0.010	0.010	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.015	-0.030	19.498	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.014	-0.012	19.907	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.005	0.008	16.936	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.018	-0.021	19.404	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.780	0.853	17.021	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.017	0.007	14.565	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.043	-0.006	17.688	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	34	HIS	0	0.033	0.024	20.285	0.008	0.008	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.005	-0.007	22.724	0.004	0.004	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.876	-0.952	26.194	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.054	-0.009	21.516	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.022	-0.022	22.536	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	PHE	0	0.006	0.004	19.657	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.837	0.882	21.621	0.073	0.073	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.064	0.033	21.974	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.024	0.011	21.992	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.026	-0.012	24.248	0.000	0.000	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.066	-0.043	27.228	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.052	0.029	27.593	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.903	0.965	28.879	0.008	0.008	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.017	0.022	26.567	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.048	-0.030	25.910	0.006	0.006	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.015	0.001	25.808	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.040	0.032	26.590	0.005	0.005	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.003	-0.007	24.086	0.003	0.003	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.004	-0.017	24.591	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.013	0.012	26.626	0.005	0.005	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.030	0.016	20.896	0.005	0.005	0.000	0.000	0.000	0.000
54	A	55	SER	0	0.033	0.011	21.750	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	MET	0	0.016	0.021	22.830	0.009	0.009	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.004	0.011	23.224	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.010	0.010	17.704	0.006	0.006	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.037	-0.036	20.323	0.022	0.022	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.035	-0.023	22.177	0.007	0.007	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.017	0.003	19.388	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.010	0.013	17.047	0.008	0.008	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.040	-0.017	20.104	0.009	0.009	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.048	-0.010	23.132	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	65	PHE	0	-0.006	-0.017	18.168	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.818	-0.880	20.769	0.115	0.115	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.821	-0.901	19.838	0.108	0.108	0.000	0.000	0.000	0.000
67	A	68	PHE	0	-0.038	-0.009	12.746	0.011	0.011	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.020	0.015	13.146	0.037	0.037	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.001	-0.038	8.284	-0.047	-0.047	0.000	0.000	0.000	0.000
70	A	71	HIS	0	-0.057	-0.038	9.642	0.059	0.059	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.799	0.877	7.403	0.314	0.314	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.032	0.020	4.050	-1.168	-0.878	0.001	-0.069	-0.222	0.000
73	A	74	LEU	0	-0.028	-0.017	6.230	-0.297	-0.297	0.000	0.000	0.000	0.000
74	A	75	ALA	0	0.056	0.021	8.108	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.052	-0.047	9.765	0.057	0.057	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.003	-0.017	12.972	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.819	-0.873	15.181	-0.264	-0.264	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.014	0.014	12.013	0.028	0.028	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.780	0.864	12.590	0.159	0.159	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.013	-0.012	13.417	0.060	0.060	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.016	0.000	7.331	-0.115	-0.115	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.014	-0.010	9.425	0.136	0.136	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.005	0.004	6.683	-0.127	-0.127	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.765	-0.856	9.396	0.079	0.079	0.000	0.000	0.000	0.000
85	A	86	PHE	0	0.024	0.012	10.796	0.115	0.115	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.019	-0.014	13.391	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.010	0.017	16.389	0.029	0.029	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.825	0.885	19.181	-0.101	-0.101	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.018	0.016	22.995	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.005	0.000	25.728	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.846	-0.914	27.915	0.032	0.032	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.803	0.886	27.076	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.887	-0.940	23.137	0.069	0.069	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.098	-0.042	19.587	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.829	0.909	14.134	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.027	0.003	16.495	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.057	-0.016	13.229	0.013	0.013	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.736	-0.848	12.166	0.066	0.066	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.069	-0.040	12.427	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.004	0.017	11.270	0.032	0.032	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.879	0.923	13.470	0.088	0.088	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.016	-0.006	10.768	0.027	0.027	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.769	-0.878	16.203	-0.084	-0.084	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.807	-0.900	17.645	-0.134	-0.134	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.853	-0.897	18.847	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	107	GLY	0	-0.001	-0.005	15.722	0.012	0.012	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.736	0.860	15.691	0.039	0.039	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.007	-0.003	14.236	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.014	-0.007	17.379	0.023	0.023	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.812	-0.865	18.592	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.030	0.021	14.625	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.925	-0.968	17.487	-0.061	-0.061	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.026	0.016	17.076	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.041	-0.012	18.176	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.020	0.004	18.673	0.008	0.008	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.913	0.979	20.462	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.047	0.013	22.217	0.007	0.007	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.050	0.016	25.632	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	SER	0	0.029	0.014	28.294	0.002	0.002	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.036	0.019	25.205	0.003	0.003	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.001	0.001	24.542	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.010	-0.014	26.183	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.024	0.025	27.661	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.012	0.012	22.441	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	GLY	0	0.033	-0.004	26.244	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.890	-0.917	28.729	0.022	0.022	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.823	-0.888	27.990	0.038	0.038	0.000	0.000	0.000	0.000
128	A	129	MET	0	-0.010	-0.012	24.923	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.008	-0.002	28.455	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.726	0.831	32.145	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.819	0.880	26.712	-0.054	-0.054	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.050	-0.013	30.357	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.005	0.006	32.290	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.055	-0.016	31.960	-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)