FMO DATABASE

FMODB ID: 8218Y

Calculation Name: 1AQC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AQC

Chain ID: B

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	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	122
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1029607.412478
FMO2-HF: Nuclear repulsion	979897.067131
FMO2-HF: Total energy	-49710.345347
FMO2-MP2: Total energy	-49851.406467

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(B:330:ILE)

Summations of interaction energy for fragment #1(B:330:ILE)

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.
-7.663	-0.343	5.973	-4.089	-9.205	-0.022

Interaction energy analysis for fragmet #1(B:330:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.016

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	B	332	PHE	0	0.014	0.011	2.623	-1.770	0.491	2.271	-1.403	-3.129	-0.008
4	B	333	ALA	0	0.107	0.065	5.590	-0.033	-0.033	0.000	0.000	0.000	0.000
5	B	334	ALA	0	-0.065	-0.030	9.316	-0.053	-0.053	0.000	0.000	0.000	0.000
6	B	335	ASN	0	0.047	0.036	11.750	0.045	0.045	0.000	0.000	0.000	0.000
7	B	336	TYR	0	-0.046	-0.037	15.145	-0.030	-0.030	0.000	0.000	0.000	0.000
8	B	337	LEU	0	-0.032	-0.011	16.046	0.034	0.034	0.000	0.000	0.000	0.000
9	B	338	GLY	0	0.062	0.031	18.618	0.025	0.025	0.000	0.000	0.000	0.000
10	B	339	SER	0	-0.063	-0.032	18.852	-0.038	-0.038	0.000	0.000	0.000	0.000
11	B	340	THR	0	0.031	0.034	20.861	0.016	0.016	0.000	0.000	0.000	0.000
12	B	341	GLN	0	0.024	0.020	22.422	-0.016	-0.016	0.000	0.000	0.000	0.000
13	B	342	LEU	0	0.020	0.021	23.005	0.009	0.009	0.000	0.000	0.000	0.000
14	B	343	LEU	0	0.022	0.018	26.283	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	351	ASN	0	0.083	0.025	24.152	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	352	VAL	0	0.037	0.011	24.975	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	353	ARG	1	0.856	0.921	19.709	0.216	0.216	0.000	0.000	0.000	0.000
18	B	354	MET	0	0.076	0.045	20.737	-0.013	-0.013	0.000	0.000	0.000	0.000
19	B	355	MET	0	-0.007	-0.001	21.780	0.002	0.002	0.000	0.000	0.000	0.000
20	B	356	GLN	0	0.074	0.034	23.161	-0.010	-0.010	0.000	0.000	0.000	0.000
21	B	357	ALA	0	0.030	0.014	18.595	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	358	GLN	0	0.046	0.032	20.576	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	359	GLU	-1	-0.837	-0.902	22.702	-0.127	-0.127	0.000	0.000	0.000	0.000
24	B	360	ALA	0	-0.023	-0.019	20.756	0.008	0.008	0.000	0.000	0.000	0.000
25	B	361	VAL	0	0.059	0.032	19.098	0.003	0.003	0.000	0.000	0.000	0.000
26	B	362	SER	0	-0.009	-0.010	21.672	0.013	0.013	0.000	0.000	0.000	0.000
27	B	363	ARG	1	0.775	0.865	24.789	0.131	0.131	0.000	0.000	0.000	0.000
28	B	364	ILE	0	0.025	0.024	20.213	0.011	0.011	0.000	0.000	0.000	0.000
29	B	365	LYS	1	0.855	0.926	20.423	0.165	0.165	0.000	0.000	0.000	0.000
30	B	366	MET	0	-0.036	-0.011	24.925	0.013	0.013	0.000	0.000	0.000	0.000
31	B	367	ALA	0	0.016	0.009	25.358	0.008	0.008	0.000	0.000	0.000	0.000
32	B	368	GLN	0	0.078	0.031	21.668	0.002	0.002	0.000	0.000	0.000	0.000
33	B	369	LYS	1	0.841	0.916	26.211	0.099	0.099	0.000	0.000	0.000	0.000
34	B	370	LEU	0	-0.039	-0.013	29.573	0.006	0.006	0.000	0.000	0.000	0.000
35	B	371	ALA	0	-0.020	0.012	28.000	0.006	0.006	0.000	0.000	0.000	0.000
36	B	386	THR	0	0.004	0.000	17.579	0.011	0.011	0.000	0.000	0.000	0.000
37	B	387	GLU	-1	-0.892	-0.946	15.496	-0.118	-0.118	0.000	0.000	0.000	0.000
38	B	388	VAL	0	-0.089	-0.063	11.796	0.012	0.012	0.000	0.000	0.000	0.000
39	B	389	ASP	-1	-0.816	-0.904	8.685	-0.094	-0.094	0.000	0.000	0.000	0.000
40	B	390	LEU	0	-0.048	-0.043	6.504	0.039	0.039	0.000	0.000	0.000	0.000
41	B	391	PHE	0	0.011	0.011	4.410	-1.441	-1.125	0.000	-0.082	-0.234	0.000
42	B	392	ILE	0	-0.017	-0.023	2.327	-0.664	0.972	2.140	-0.883	-2.893	0.002
43	B	393	LEU	0	0.013	0.006	2.616	-4.137	-2.031	0.910	-1.344	-1.672	-0.017
44	B	394	THR	0	-0.019	-0.035	5.308	0.220	0.291	-0.001	-0.002	-0.068	0.000
45	B	395	GLN	0	-0.023	-0.024	7.662	0.181	0.181	0.000	0.000	0.000	0.000
46	B	396	ARG	1	0.799	0.871	8.638	0.585	0.585	0.000	0.000	0.000	0.000
47	B	397	ILE	0	-0.013	0.024	6.472	-0.279	-0.279	0.000	0.000	0.000	0.000
48	B	398	LYS	1	0.817	0.904	7.997	0.494	0.494	0.000	0.000	0.000	0.000
49	B	399	VAL	0	0.007	0.003	8.775	-0.171	-0.171	0.000	0.000	0.000	0.000
50	B	400	LEU	0	-0.009	-0.006	9.635	0.061	0.061	0.000	0.000	0.000	0.000
51	B	401	ASN	0	0.026	0.040	12.995	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	402	ALA	0	0.043	0.030	13.943	0.028	0.028	0.000	0.000	0.000	0.000
53	B	403	ASP	-1	-0.907	-0.953	14.886	0.071	0.071	0.000	0.000	0.000	0.000
54	B	404	THR	0	-0.080	-0.070	18.435	0.016	0.016	0.000	0.000	0.000	0.000
55	B	405	GLN	0	-0.071	-0.022	11.307	0.064	0.064	0.000	0.000	0.000	0.000
56	B	406	GLU	-1	-0.830	-0.896	14.655	-0.039	-0.039	0.000	0.000	0.000	0.000
57	B	407	THR	0	-0.084	-0.063	13.762	-0.055	-0.055	0.000	0.000	0.000	0.000
58	B	408	MET	0	0.001	0.019	14.884	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	409	MET	0	-0.057	-0.031	14.239	0.024	0.024	0.000	0.000	0.000	0.000
60	B	410	ASP	-1	-0.781	-0.869	12.336	-0.478	-0.478	0.000	0.000	0.000	0.000
61	B	411	HIS	0	-0.011	-0.002	12.361	0.091	0.091	0.000	0.000	0.000	0.000
62	B	412	PRO	0	0.008	0.006	11.960	-0.096	-0.096	0.000	0.000	0.000	0.000
63	B	413	LEU	0	0.075	0.042	8.754	0.076	0.076	0.000	0.000	0.000	0.000
64	B	414	ARG	1	0.995	0.994	12.092	0.280	0.280	0.000	0.000	0.000	0.000
65	B	415	THR	0	-0.062	-0.045	15.410	0.038	0.038	0.000	0.000	0.000	0.000
66	B	416	ILE	0	0.007	0.016	11.208	0.050	0.050	0.000	0.000	0.000	0.000
67	B	417	SER	0	-0.084	-0.045	15.227	0.036	0.036	0.000	0.000	0.000	0.000
68	B	418	TYR	0	0.011	-0.015	15.427	0.023	0.023	0.000	0.000	0.000	0.000
69	B	419	ILE	0	0.005	0.017	9.640	-0.015	-0.015	0.000	0.000	0.000	0.000
70	B	420	ALA	0	-0.022	-0.005	13.107	0.034	0.034	0.000	0.000	0.000	0.000
71	B	421	ASP	-1	-0.792	-0.888	12.279	-0.357	-0.357	0.000	0.000	0.000	0.000
72	B	422	ILE	0	-0.038	-0.008	14.234	0.037	0.037	0.000	0.000	0.000	0.000
73	B	423	GLY	0	0.015	0.001	17.396	0.017	0.017	0.000	0.000	0.000	0.000
74	B	424	ASN	0	0.029	0.015	15.481	-0.021	-0.021	0.000	0.000	0.000	0.000
75	B	425	ILE	0	-0.033	-0.017	15.185	-0.013	-0.013	0.000	0.000	0.000	0.000
76	B	426	VAL	0	0.017	0.019	10.155	-0.007	-0.007	0.000	0.000	0.000	0.000
77	B	427	VAL	0	-0.032	-0.016	13.323	0.031	0.031	0.000	0.000	0.000	0.000
78	B	428	LEU	0	0.018	0.013	10.438	-0.023	-0.023	0.000	0.000	0.000	0.000
79	B	429	MET	0	-0.040	-0.015	14.158	0.043	0.043	0.000	0.000	0.000	0.000
80	B	430	ALA	0	0.036	0.016	15.731	-0.013	-0.013	0.000	0.000	0.000	0.000
81	B	431	ARG	1	0.885	0.911	17.534	0.304	0.304	0.000	0.000	0.000	0.000
82	B	432	ARG	1	0.910	0.953	20.437	0.137	0.137	0.000	0.000	0.000	0.000
83	B	433	ARG	1	0.925	0.962	17.067	0.276	0.276	0.000	0.000	0.000	0.000
84	B	456	TYR	0	-0.009	-0.017	25.059	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	457	LYS	1	0.938	0.955	25.194	0.110	0.110	0.000	0.000	0.000	0.000
86	B	458	MET	0	-0.028	0.009	20.575	-0.006	-0.006	0.000	0.000	0.000	0.000
87	B	459	ILE	0	-0.007	0.004	18.693	0.021	0.021	0.000	0.000	0.000	0.000
88	B	460	CYS	0	-0.045	-0.019	18.434	-0.026	-0.026	0.000	0.000	0.000	0.000
89	B	461	HIS	0	0.032	0.008	14.843	0.017	0.017	0.000	0.000	0.000	0.000
90	B	462	VAL	0	0.021	0.009	15.950	-0.022	-0.022	0.000	0.000	0.000	0.000
91	B	463	PHE	0	0.023	0.000	12.469	0.001	0.001	0.000	0.000	0.000	0.000
92	B	464	GLU	-1	-0.839	-0.926	14.568	-0.159	-0.159	0.000	0.000	0.000	0.000
93	B	465	SER	0	-0.019	-0.035	10.114	0.005	0.005	0.000	0.000	0.000	0.000
94	B	466	GLU	-1	-0.921	-0.951	12.472	-0.078	-0.078	0.000	0.000	0.000	0.000
95	B	467	ASP	-1	-0.814	-0.909	9.101	-0.316	-0.316	0.000	0.000	0.000	0.000
96	B	468	ALA	0	-0.018	-0.015	9.114	-0.113	-0.113	0.000	0.000	0.000	0.000
97	B	469	GLN	0	0.018	-0.002	10.125	-0.046	-0.046	0.000	0.000	0.000	0.000
98	B	470	LEU	0	-0.009	0.017	5.398	-0.044	-0.044	0.000	0.000	0.000	0.000
99	B	471	ILE	0	0.005	0.019	5.371	-0.203	-0.203	0.000	0.000	0.000	0.000
100	B	472	ALA	0	-0.005	-0.014	6.078	-0.138	-0.138	0.000	0.000	0.000	0.000
101	B	473	GLN	0	-0.018	-0.020	7.931	0.012	0.012	0.000	0.000	0.000	0.000
102	B	474	SER	0	-0.016	-0.014	2.376	-0.857	-0.154	0.655	-0.362	-0.996	0.001
103	B	475	ILE	0	-0.008	-0.010	4.518	-0.181	-0.014	-0.001	-0.009	-0.158	0.000
104	B	476	GLY	0	0.016	0.016	6.560	0.090	0.090	0.000	0.000	0.000	0.000
105	B	477	GLN	0	0.008	0.008	4.946	0.104	0.104	0.000	0.000	0.000	0.000
106	B	478	ALA	0	0.011	0.006	4.601	0.011	0.071	-0.001	-0.004	-0.055	0.000
107	B	479	PHE	0	-0.042	-0.043	6.115	0.119	0.119	0.000	0.000	0.000	0.000
108	B	480	SER	0	-0.009	-0.013	9.420	0.084	0.084	0.000	0.000	0.000	0.000
109	B	481	VAL	0	-0.015	0.014	7.512	0.063	0.063	0.000	0.000	0.000	0.000
110	B	482	ALA	0	0.047	0.022	9.471	0.056	0.056	0.000	0.000	0.000	0.000
111	B	483	TYR	0	-0.044	-0.019	11.195	0.061	0.061	0.000	0.000	0.000	0.000
112	B	484	GLN	0	-0.005	-0.013	11.906	0.061	0.061	0.000	0.000	0.000	0.000
113	B	485	GLU	-1	-0.778	-0.876	10.422	-0.371	-0.371	0.000	0.000	0.000	0.000
114	B	486	PHE	0	-0.031	-0.019	14.809	0.032	0.032	0.000	0.000	0.000	0.000
115	B	487	LEU	0	-0.017	-0.006	17.165	0.023	0.023	0.000	0.000	0.000	0.000
116	B	488	ARG	0	0.075	0.038	16.972	0.020	0.020	0.000	0.000	0.000	0.000
117	B	489	ALA	0	-0.042	-0.016	18.947	0.017	0.017	0.000	0.000	0.000	0.000
118	B	490	ASN	0	-0.107	-0.052	20.670	0.020	0.020	0.000	0.000	0.000	0.000
119	B	491	GLY	0	0.006	0.010	23.061	0.008	0.008	0.000	0.000	0.000	0.000
120	B	492	ILE	0	-0.050	-0.021	22.243	0.008	0.008	0.000	0.000	0.000	0.000
121	B	493	ASN	0	-0.001	-0.004	21.442	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	494	PRO	0	-0.097	-0.037	17.204	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:330:ILE)