FMO DATABASE

FMODB ID: 981L2

Calculation Name: 1AQT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AQT

Chain ID: A

ChEMBL ID:

UniProt ID: P0A6E6

Base Structure: X-ray

Registration Date: 2023-09-24

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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1091447.468913
FMO2-HF: Nuclear repulsion	1040393.826653
FMO2-HF: Total energy	-51053.64226
FMO2-MP2: Total energy	-51203.566846

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:SER)

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

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.
-3.05	0.563	0.279	-1.853	-2.039	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.027

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	TYR	0	-0.046	-0.032	3.819	0.177	2.651	-0.028	-1.390	-1.056	0.001
4	A	5	HIS	0	-0.039	-0.025	6.803	-0.492	-0.492	0.000	0.000	0.000	0.000
5	A	6	LEU	0	-0.018	0.002	10.425	0.063	0.063	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.775	-0.861	13.258	0.302	0.302	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.050	-0.027	16.942	0.011	0.011	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.004	-0.010	19.391	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.015	0.002	22.860	0.012	0.012	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.012	-0.007	26.403	0.002	0.002	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.887	-0.940	29.485	0.108	0.108	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.052	-0.013	26.475	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.017	0.010	21.188	0.035	0.035	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.033	-0.013	21.554	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	16	PHE	0	-0.004	-0.012	13.190	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	17	SER	0	0.004	-0.016	16.358	0.030	0.030	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.002	0.013	13.423	-0.077	-0.077	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.021	-0.006	7.117	0.094	0.094	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.019	0.001	8.479	-0.324	-0.324	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.839	-0.920	4.919	-1.327	-1.327	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.837	0.910	6.118	0.570	0.570	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.031	0.026	8.905	-0.178	-0.178	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.054	-0.029	12.661	0.037	0.037	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.060	0.037	15.735	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.004	-0.002	18.718	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.069	0.030	21.266	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.028	-0.010	22.384	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.881	-0.935	22.630	0.311	0.311	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.017	0.019	23.921	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.970	-0.971	18.817	0.187	0.187	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.015	0.006	16.948	0.018	0.018	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.008	0.007	13.939	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.020	-0.001	10.591	0.074	0.074	0.000	0.000	0.000	0.000
34	A	35	TYR	0	0.029	0.011	6.878	-0.236	-0.236	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.043	0.014	3.033	-1.370	-0.334	0.308	-0.461	-0.884	0.003
36	A	37	GLY	0	-0.031	-0.016	5.354	-0.595	-0.492	-0.001	-0.002	-0.099	0.000
37	A	38	HIS	0	-0.056	-0.019	7.392	-0.655	-0.655	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.001	0.000	10.493	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	PRO	0	-0.017	-0.012	13.801	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.003	0.004	15.933	-0.057	-0.057	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.018	0.007	18.233	0.017	0.017	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.042	-0.029	20.181	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.022	0.025	22.687	0.000	0.000	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.042	-0.033	20.950	0.006	0.006	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.890	0.947	24.579	-0.219	-0.219	0.000	0.000	0.000	0.000
46	A	47	PRO	0	-0.038	-0.028	25.921	0.003	0.003	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.001	-0.014	25.313	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	MET	0	-0.064	-0.021	20.279	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.024	0.018	15.939	0.027	0.027	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.789	0.892	14.802	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.019	-0.002	13.537	0.062	0.062	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.012	-0.002	10.148	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.921	0.940	10.022	0.104	0.104	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.010	-0.015	6.088	-0.150	-0.150	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.055	-0.035	7.815	0.096	0.096	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.018	0.026	9.367	0.117	0.117	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.028	0.001	11.163	0.140	0.140	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.840	-0.917	13.811	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.817	-0.890	16.168	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.006	-0.002	18.085	0.037	0.037	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.023	0.016	20.107	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	63	TYR	0	0.030	0.013	22.486	0.020	0.020	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.014	0.005	21.141	0.005	0.005	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.032	0.008	25.671	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	GLY	0	-0.006	-0.012	27.064	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.070	0.050	25.223	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.066	-0.027	22.588	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.005	-0.004	16.022	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.903	-0.954	17.770	0.474	0.474	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.003	0.008	12.454	0.063	0.063	0.000	0.000	0.000	0.000
71	A	72	GLN	0	0.026	-0.001	13.793	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.007	-0.009	11.281	0.209	0.209	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.024	-0.001	8.284	-0.108	-0.108	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.033	-0.023	9.362	0.026	0.026	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.017	0.012	11.074	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	THR	0	0.045	0.023	13.644	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.026	-0.019	17.233	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.018	0.003	19.696	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.015	-0.023	23.292	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.909	-0.952	25.319	0.160	0.160	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.031	-0.029	28.933	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.008	-0.002	24.669	0.009	0.009	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.022	-0.006	26.474	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.884	0.930	21.465	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.050	0.014	24.103	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	GLN	0	-0.043	-0.033	23.142	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.920	-0.963	27.574	0.012	0.012	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.082	-0.019	27.814	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.812	-0.916	31.115	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.838	-0.914	34.378	0.000	0.000	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.010	0.006	35.377	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.913	0.945	36.793	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.025	0.018	34.074	0.004	0.004	0.000	0.000	0.000	0.000
94	A	95	MET	0	0.009	-0.002	36.096	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.868	-0.910	38.566	0.027	0.027	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.012	-0.007	37.466	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.832	0.898	36.859	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.850	0.930	39.269	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.880	0.928	42.614	-0.033	-0.033	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.033	0.027	40.155	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.826	-0.918	40.794	0.034	0.034	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.925	-0.959	43.305	0.030	0.030	0.000	0.000	0.000	0.000
103	A	104	HIS	0	-0.016	0.003	43.791	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	ILE	0	0.021	0.005	40.797	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.046	0.002	45.418	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.056	-0.043	48.601	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.100	-0.062	46.755	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	HIS	0	-0.077	-0.030	49.059	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.032	-0.023	49.890	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.906	-0.957	46.090	0.065	0.065	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.019	-0.008	44.815	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.806	-0.920	44.308	0.057	0.057	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.052	0.044	40.695	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.013	-0.001	40.228	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLN	0	-0.081	-0.056	39.336	0.009	0.009	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.057	0.041	40.170	0.001	0.001	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.043	-0.028	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.054	-0.022	35.654	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.875	-0.938	35.243	0.064	0.064	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.020	0.015	36.419	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.009	0.014	31.963	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.962	0.972	31.452	-0.106	-0.106	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.013	0.032	31.905	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.001	-0.015	30.879	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.045	-0.022	27.919	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.018	-0.023	28.108	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	128	LEU	0	0.045	0.018	29.458	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.925	0.981	24.651	-0.092	-0.092	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.036	0.010	24.094	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.014	0.023	25.772	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.850	-0.919	27.882	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.120	-0.077	21.994	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.034	-0.022	23.291	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.765	0.868	24.628	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.920	0.988	23.132	0.028	0.028	0.000	0.000	0.000	0.000

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