FMO DATABASE

FMODB ID: J3869

Calculation Name: 1AQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AQC

Chain ID: A

ChEMBL ID:

UniProt ID: Q02410

Base Structure: X-ray

Registration Date: 2023-06-21

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1160527.446126
FMO2-HF: Nuclear repulsion	1106798.190666
FMO2-HF: Total energy	-53729.25546
FMO2-MP2: Total energy	-53880.190527

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:323:MET)

Summations of interaction energy for fragment #1(A:323: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.
-8.124	-6.162	0.202	-0.438	-1.726	-0.007

Interaction energy analysis for fragmet #1(A:323:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.041

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	325	ASP	-1	-0.796	-0.893	3.308	-0.516	-0.125	0.021	0.513	-0.925	0.003
4	A	326	LEU	0	-0.064	-0.045	5.669	0.493	0.493	0.000	0.000	0.000	0.000
5	A	327	ILE	0	-0.033	-0.025	7.173	0.650	0.650	0.000	0.000	0.000	0.000
6	A	328	ASP	-1	-0.841	-0.912	2.892	-9.618	-8.047	0.181	-0.951	-0.801	-0.010
7	A	329	GLY	0	-0.048	-0.065	6.376	0.932	0.932	0.000	0.000	0.000	0.000
8	A	330	ILE	0	-0.043	-0.006	6.980	-0.685	-0.685	0.000	0.000	0.000	0.000
9	A	331	ILE	0	-0.020	-0.040	9.086	0.418	0.418	0.000	0.000	0.000	0.000
10	A	332	PHE	0	0.014	0.007	11.806	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	333	ALA	0	0.098	0.076	15.262	0.054	0.054	0.000	0.000	0.000	0.000
12	A	334	ALA	0	-0.029	-0.022	18.180	0.023	0.023	0.000	0.000	0.000	0.000
13	A	335	ASN	0	0.035	0.018	21.229	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	336	TYR	0	-0.028	-0.036	24.532	0.011	0.011	0.000	0.000	0.000	0.000
15	A	337	LEU	0	-0.033	-0.020	25.822	0.030	0.030	0.000	0.000	0.000	0.000
16	A	338	GLY	0	0.031	0.016	28.904	0.031	0.031	0.000	0.000	0.000	0.000
17	A	339	SER	0	-0.005	-0.021	28.494	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	340	THR	0	-0.055	-0.018	31.057	0.027	0.027	0.000	0.000	0.000	0.000
19	A	341	GLN	0	-0.004	-0.012	32.894	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	342	LEU	0	0.028	0.015	33.330	0.010	0.010	0.000	0.000	0.000	0.000
21	A	343	LEU	0	0.002	-0.002	36.733	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	344	SER	0	0.001	0.003	35.502	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	345	ASP	-1	-0.853	-0.917	37.586	-0.185	-0.185	0.000	0.000	0.000	0.000
24	A	346	LYS	1	0.891	0.934	33.990	0.205	0.205	0.000	0.000	0.000	0.000
25	A	347	THR	0	0.011	0.000	32.104	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	348	PRO	0	-0.002	0.015	33.526	0.011	0.011	0.000	0.000	0.000	0.000
27	A	349	SER	0	0.041	0.028	34.525	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	350	LYS	1	1.046	0.984	32.215	0.258	0.258	0.000	0.000	0.000	0.000
29	A	351	ASN	0	0.012	0.010	33.844	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	352	VAL	0	0.054	0.037	36.608	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	353	ARG	1	0.883	0.943	30.576	0.298	0.298	0.000	0.000	0.000	0.000
32	A	354	MET	0	0.009	0.019	31.639	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	355	MET	0	0.025	0.014	33.844	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	356	GLN	0	0.030	0.010	33.943	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	357	ALA	0	0.031	0.026	30.670	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	358	GLN	0	0.036	-0.002	32.388	0.003	0.003	0.000	0.000	0.000	0.000
37	A	359	GLU	-1	-0.850	-0.888	34.995	-0.207	-0.207	0.000	0.000	0.000	0.000
38	A	360	ALA	0	-0.026	-0.012	32.230	0.007	0.007	0.000	0.000	0.000	0.000
39	A	361	VAL	0	0.049	0.012	31.239	0.003	0.003	0.000	0.000	0.000	0.000
40	A	362	SER	0	-0.038	-0.021	33.757	0.011	0.011	0.000	0.000	0.000	0.000
41	A	363	ARG	1	0.786	0.874	36.653	0.230	0.230	0.000	0.000	0.000	0.000
42	A	364	ILE	0	0.003	0.021	31.818	0.010	0.010	0.000	0.000	0.000	0.000
43	A	365	LYS	1	0.967	0.978	32.504	0.310	0.310	0.000	0.000	0.000	0.000
44	A	366	MET	0	-0.063	-0.034	36.810	0.008	0.008	0.000	0.000	0.000	0.000
45	A	367	ALA	0	0.044	0.016	37.180	0.011	0.011	0.000	0.000	0.000	0.000
46	A	368	GLN	0	0.037	0.024	32.391	0.007	0.007	0.000	0.000	0.000	0.000
47	A	369	LYS	1	0.876	0.957	37.692	0.201	0.201	0.000	0.000	0.000	0.000
48	A	370	LEU	0	-0.053	-0.011	40.949	0.015	0.015	0.000	0.000	0.000	0.000
49	A	385	MET	0	-0.012	-0.001	29.201	0.012	0.012	0.000	0.000	0.000	0.000
50	A	386	THR	0	-0.084	-0.072	25.894	0.023	0.023	0.000	0.000	0.000	0.000
51	A	387	GLU	-1	-0.905	-0.939	22.411	-0.462	-0.462	0.000	0.000	0.000	0.000
52	A	388	VAL	0	-0.106	-0.055	20.317	0.017	0.017	0.000	0.000	0.000	0.000
53	A	389	ASP	-1	-0.756	-0.860	14.837	-0.977	-0.977	0.000	0.000	0.000	0.000
54	A	390	LEU	0	-0.108	-0.069	16.197	0.045	0.045	0.000	0.000	0.000	0.000
55	A	391	PHE	0	0.022	0.023	9.151	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	392	ILE	0	-0.016	-0.019	12.442	0.265	0.265	0.000	0.000	0.000	0.000
57	A	393	LEU	0	0.046	0.052	9.873	-0.192	-0.192	0.000	0.000	0.000	0.000
58	A	394	THR	0	-0.011	-0.023	11.738	0.236	0.236	0.000	0.000	0.000	0.000
59	A	395	GLN	0	-0.009	0.014	10.371	0.190	0.190	0.000	0.000	0.000	0.000
60	A	396	ARG	1	0.705	0.814	14.599	0.881	0.881	0.000	0.000	0.000	0.000
61	A	397	ILE	0	0.020	0.015	15.270	-0.099	-0.099	0.000	0.000	0.000	0.000
62	A	398	LYS	1	0.847	0.923	14.209	0.898	0.898	0.000	0.000	0.000	0.000
63	A	399	VAL	0	0.011	0.019	16.908	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	400	LEU	0	0.035	0.032	13.607	0.070	0.070	0.000	0.000	0.000	0.000
65	A	401	ASN	0	0.015	-0.001	18.164	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	402	ALA	0	0.055	0.020	18.575	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	403	ASP	-1	-0.889	-0.912	19.056	-0.397	-0.397	0.000	0.000	0.000	0.000
68	A	404	THR	0	-0.050	-0.050	19.692	-0.030	-0.030	0.000	0.000	0.000	0.000
69	A	405	GLN	0	-0.082	-0.043	15.296	-0.071	-0.071	0.000	0.000	0.000	0.000
70	A	406	GLU	-1	-0.968	-0.959	17.537	-0.363	-0.363	0.000	0.000	0.000	0.000
71	A	407	THR	0	-0.042	-0.051	17.689	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	408	MET	0	0.002	0.005	19.546	0.060	0.060	0.000	0.000	0.000	0.000
73	A	409	MET	0	-0.042	-0.014	20.840	0.053	0.053	0.000	0.000	0.000	0.000
74	A	410	ASP	-1	-0.763	-0.856	17.966	-0.752	-0.752	0.000	0.000	0.000	0.000
75	A	411	HIS	0	-0.055	-0.040	19.491	0.096	0.096	0.000	0.000	0.000	0.000
76	A	412	PRO	0	0.017	0.013	19.445	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	413	LEU	0	0.113	0.072	16.859	0.071	0.071	0.000	0.000	0.000	0.000
78	A	414	ARG	1	1.000	0.999	19.941	0.464	0.464	0.000	0.000	0.000	0.000
79	A	415	THR	0	-0.148	-0.087	23.136	0.051	0.051	0.000	0.000	0.000	0.000
80	A	416	ILE	0	0.029	0.024	21.281	0.035	0.035	0.000	0.000	0.000	0.000
81	A	417	SER	0	-0.084	-0.048	24.240	0.011	0.011	0.000	0.000	0.000	0.000
82	A	418	TYR	0	0.009	-0.018	26.211	0.013	0.013	0.000	0.000	0.000	0.000
83	A	419	ILE	0	0.001	-0.004	21.677	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	420	ALA	0	-0.028	-0.010	24.906	0.017	0.017	0.000	0.000	0.000	0.000
85	A	421	ASP	-1	-0.788	-0.871	24.359	-0.505	-0.505	0.000	0.000	0.000	0.000
86	A	422	ILE	0	-0.081	-0.052	26.352	0.036	0.036	0.000	0.000	0.000	0.000
87	A	423	GLY	0	0.022	0.012	29.645	0.010	0.010	0.000	0.000	0.000	0.000
88	A	424	ASN	0	0.024	0.016	26.321	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	425	ILE	0	-0.022	-0.002	26.115	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	426	VAL	0	0.023	0.031	22.057	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	427	VAL	0	-0.055	-0.022	25.373	0.023	0.023	0.000	0.000	0.000	0.000
92	A	428	LEU	0	0.053	0.038	21.643	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	429	MET	0	-0.010	0.000	25.242	0.034	0.034	0.000	0.000	0.000	0.000
94	A	430	ALA	0	0.039	0.018	25.844	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	431	ARG	1	0.897	0.940	26.851	0.362	0.362	0.000	0.000	0.000	0.000
96	A	432	ARG	1	0.957	0.973	29.057	0.265	0.265	0.000	0.000	0.000	0.000
97	A	433	ARG	1	1.033	1.021	31.998	0.245	0.245	0.000	0.000	0.000	0.000
98	A	456	TYR	0	0.009	-0.011	35.782	0.001	0.001	0.000	0.000	0.000	0.000
99	A	457	LYS	1	0.906	0.967	35.820	0.199	0.199	0.000	0.000	0.000	0.000
100	A	458	MET	0	-0.057	-0.019	30.494	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	459	ILE	0	-0.030	-0.034	29.488	0.019	0.019	0.000	0.000	0.000	0.000
102	A	460	CYS	0	-0.042	-0.010	28.995	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	461	HIS	0	0.081	0.067	25.225	0.035	0.035	0.000	0.000	0.000	0.000
104	A	462	VAL	0	-0.018	-0.013	26.993	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	463	PHE	0	0.039	0.002	22.860	0.002	0.002	0.000	0.000	0.000	0.000
106	A	464	GLU	-1	-0.873	-0.934	25.155	-0.352	-0.352	0.000	0.000	0.000	0.000
107	A	465	SER	0	-0.010	-0.040	20.556	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	466	GLU	-1	-0.809	-0.901	22.218	-0.408	-0.408	0.000	0.000	0.000	0.000
109	A	467	ASP	-1	-0.899	-0.937	17.973	-0.866	-0.866	0.000	0.000	0.000	0.000
110	A	468	ALA	0	-0.033	-0.024	19.823	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	469	GLN	0	-0.062	-0.060	22.132	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	470	LEU	0	0.039	0.009	15.543	0.001	0.001	0.000	0.000	0.000	0.000
113	A	471	ILE	0	0.022	0.039	17.347	-0.099	-0.099	0.000	0.000	0.000	0.000
114	A	472	ALA	0	0.017	0.000	18.277	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	473	GLN	0	-0.055	-0.014	18.434	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	474	SER	0	0.027	-0.006	14.294	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	475	ILE	0	0.007	0.007	15.575	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	476	GLY	0	-0.002	0.008	17.936	0.042	0.042	0.000	0.000	0.000	0.000
119	A	477	GLN	0	-0.008	-0.008	13.634	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	478	ALA	0	0.056	0.028	14.875	0.028	0.028	0.000	0.000	0.000	0.000
121	A	479	PHE	0	-0.074	-0.048	15.980	0.072	0.072	0.000	0.000	0.000	0.000
122	A	480	SER	0	-0.042	-0.026	18.698	0.072	0.072	0.000	0.000	0.000	0.000
123	A	481	VAL	0	0.008	0.004	13.860	0.085	0.085	0.000	0.000	0.000	0.000
124	A	482	ALA	0	0.050	0.028	17.090	0.073	0.073	0.000	0.000	0.000	0.000
125	A	483	TYR	0	-0.065	-0.039	18.650	0.079	0.079	0.000	0.000	0.000	0.000
126	A	484	GLN	0	0.048	0.012	20.536	0.055	0.055	0.000	0.000	0.000	0.000
127	A	485	GLU	-1	-0.944	-0.961	16.093	-0.508	-0.508	0.000	0.000	0.000	0.000
128	A	486	PHE	0	-0.074	-0.042	20.342	0.050	0.050	0.000	0.000	0.000	0.000
129	A	487	LEU	0	-0.081	-0.023	23.411	0.033	0.033	0.000	0.000	0.000	0.000
130	A	488	ARG	1	0.874	0.956	17.939	0.378	0.378	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:323:MET)