FMO DATABASE

FMODB ID: 3973L

Calculation Name: 3A7M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A7M

Chain ID: A

ChEMBL ID:

UniProt ID: P0A1N2

Base Structure: X-ray

Registration Date: 2023-06-22

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-805003.331912
FMO2-HF: Nuclear repulsion	759333.138294
FMO2-HF: Total energy	-45670.193618
FMO2-MP2: Total energy	-45803.883921

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.
-10.971	-6.125	3.518	-3.302	-5.062	0.01

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 : 0.052 / q_NPA : 0.002

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	THR	0	0.019	-0.001	2.902	-4.054	-1.290	0.241	-1.278	-1.727	0.010
4	A	5	VAL	0	0.013	0.006	2.162	-3.500	-2.450	3.141	-1.771	-2.420	0.001
5	A	6	GLU	-1	-0.843	-0.905	2.771	-3.944	-2.976	0.137	-0.250	-0.855	-0.001
6	A	7	PHE	0	-0.004	-0.009	5.247	0.344	0.408	-0.001	-0.003	-0.060	0.000
7	A	8	ILE	0	0.008	0.005	7.006	-0.070	-0.070	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.036	-0.032	7.428	-0.334	-0.334	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.892	0.947	6.631	1.461	1.461	0.000	0.000	0.000	0.000
10	A	11	TRP	0	0.115	0.044	10.966	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.028	0.008	10.742	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.968	0.966	12.903	0.433	0.433	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.012	0.007	14.572	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.047	0.017	16.929	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.027	-0.003	15.624	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.004	-0.006	17.681	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	SER	0	0.001	-0.009	20.471	0.016	0.016	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.002	0.003	22.359	0.017	0.017	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.070	-0.048	22.330	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.023	0.005	24.280	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.023	-0.002	26.713	0.006	0.006	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.821	-0.902	27.507	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.033	-0.016	27.706	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.039	0.029	30.902	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.055	-0.025	31.350	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.830	0.908	30.478	0.050	0.050	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.007	0.019	35.122	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.956	-0.972	33.001	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	30	TRP	0	0.006	-0.042	33.042	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.888	-0.937	33.620	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.012	-0.004	29.799	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.029	-0.006	29.078	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.012	0.007	29.033	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.077	-0.035	28.961	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.031	-0.026	24.179	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.916	-0.953	24.493	-0.111	-0.111	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.055	0.029	24.787	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.027	-0.002	21.342	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	40	TYR	0	-0.084	-0.057	20.350	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	41	LEU	0	0.042	0.010	20.587	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.028	0.034	19.249	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.086	-0.043	16.306	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.003	-0.010	16.636	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.874	-0.923	18.627	-0.071	-0.071	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.077	-0.057	14.184	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.056	-0.049	12.742	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	48	MET	0	-0.048	-0.011	14.632	0.064	0.064	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.880	-0.917	16.426	-0.285	-0.285	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.746	0.881	10.892	0.439	0.439	0.000	0.000	0.000	0.000
50	A	51	GLN	0	0.024	0.022	12.189	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.019	-0.018	11.328	0.017	0.017	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.033	-0.019	7.474	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.032	0.010	7.713	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.003	0.007	8.703	-0.208	-0.208	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.017	0.008	9.363	0.396	0.396	0.000	0.000	0.000	0.000
56	A	57	THR	0	0.057	0.021	10.932	-0.195	-0.195	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.913	0.912	13.269	-0.517	-0.517	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.021	0.012	13.356	-0.081	-0.081	0.000	0.000	0.000	0.000
59	A	60	ILE	0	-0.009	0.005	8.436	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.007	-0.005	12.113	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.796	-0.883	15.026	0.445	0.445	0.000	0.000	0.000	0.000
62	A	63	MET	0	-0.033	-0.007	12.102	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.007	-0.009	11.229	-0.091	-0.091	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.012	0.022	14.261	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.004	-0.001	17.623	-0.066	-0.066	0.000	0.000	0.000	0.000
66	A	67	TYR	0	0.015	0.004	12.726	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	68	ILE	0	0.013	0.012	16.044	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.822	0.876	18.975	-0.172	-0.172	0.000	0.000	0.000	0.000
69	A	70	GLN	0	0.012	0.010	19.748	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.010	-0.009	19.037	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.025	-0.004	21.981	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.789	-0.878	24.429	0.101	0.101	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.037	-0.019	23.723	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.780	-0.874	24.513	-0.045	-0.045	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.033	0.001	27.674	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.015	-0.013	29.369	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.002	0.005	28.420	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.860	0.908	28.364	0.021	0.021	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.024	0.017	33.343	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.001	0.012	33.356	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.031	0.006	33.497	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	GLN	0	-0.067	-0.041	36.538	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	GLN	0	0.027	0.018	38.945	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.841	0.902	39.219	0.028	0.028	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.010	0.002	38.602	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.863	-0.910	42.305	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.857	-0.917	44.167	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.009	-0.008	42.416	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.060	-0.040	45.750	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.073	-0.039	48.145	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.075	-0.022	48.644	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.011	0.012	47.674	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.018	0.029	51.918	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.046	-0.030	52.235	0.000	0.000	0.000	0.000	0.000	0.000
95	A	96	SER	0	0.023	0.002	53.326	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.055	-0.005	55.587	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.982	0.995	54.124	0.018	0.018	0.000	0.000	0.000	0.000
98	A	99	GLN	0	0.091	0.036	49.208	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	LYS	1	1.013	1.028	53.514	0.009	0.009	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.040	-0.027	56.179	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.027	-0.009	52.013	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.019	0.008	50.404	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.052	-0.029	52.990	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.012	0.004	54.959	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	TYR	0	0.060	0.029	46.477	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.029	0.019	52.212	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.900	0.952	53.348	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.008	0.009	50.829	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.014	-0.001	49.635	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.024	0.001	51.528	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	MET	0	-0.078	-0.034	54.229	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.003	-0.005	54.612	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.008	-0.007	52.852	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.004	-0.014	56.705	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	PRO	0	-0.021	0.013	57.031	-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)