FMO DATABASE

FMODB ID: 3Q23L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1161441.551549
FMO2-HF: Nuclear repulsion	1107711.604676
FMO2-HF: Total energy	-53729.946873
FMO2-MP2: Total energy	-53880.783398

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.
-7.616	-5.595	0.009	-0.933	-1.097	-0.003

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 : -0.077 / q_NPA : -0.046

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	-0.781	-0.878	3.691	-2.166	-0.768	-0.006	-0.546	-0.846	0.000
4	A	326	LEU	0	-0.072	-0.042	6.713	0.482	0.482	0.000	0.000	0.000	0.000
5	A	327	ILE	0	-0.053	-0.034	8.351	0.592	0.592	0.000	0.000	0.000	0.000
6	A	328	ASP	-1	-0.861	-0.920	3.405	-7.456	-6.833	0.015	-0.387	-0.251	-0.003
7	A	329	GLY	0	-0.074	-0.066	6.769	0.785	0.785	0.000	0.000	0.000	0.000
8	A	330	ILE	0	-0.011	0.007	7.224	-0.657	-0.657	0.000	0.000	0.000	0.000
9	A	331	ILE	0	-0.025	-0.027	9.496	0.376	0.376	0.000	0.000	0.000	0.000
10	A	332	PHE	0	0.024	0.008	12.183	-0.048	-0.048	0.000	0.000	0.000	0.000
11	A	333	ALA	0	0.090	0.063	15.474	0.060	0.060	0.000	0.000	0.000	0.000
12	A	334	ALA	0	-0.048	-0.019	18.198	0.027	0.027	0.000	0.000	0.000	0.000
13	A	335	ASN	0	0.028	0.016	21.590	0.005	0.005	0.000	0.000	0.000	0.000
14	A	336	TYR	0	-0.041	-0.033	24.737	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	337	LEU	0	-0.040	-0.029	26.066	0.032	0.032	0.000	0.000	0.000	0.000
16	A	338	GLY	0	0.044	0.032	29.045	0.030	0.030	0.000	0.000	0.000	0.000
17	A	339	SER	0	-0.043	-0.028	29.135	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	340	THR	0	-0.028	0.004	31.290	0.026	0.026	0.000	0.000	0.000	0.000
19	A	341	GLN	0	0.020	0.001	33.149	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	342	LEU	0	0.019	0.015	33.719	0.014	0.014	0.000	0.000	0.000	0.000
21	A	343	LEU	0	-0.006	-0.012	37.469	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	344	SER	0	0.007	-0.015	36.335	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	345	ASP	-1	-0.824	-0.903	38.336	-0.187	-0.187	0.000	0.000	0.000	0.000
24	A	346	LYS	1	0.876	0.941	34.296	0.205	0.205	0.000	0.000	0.000	0.000
25	A	347	THR	0	0.011	-0.002	32.917	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	348	PRO	0	0.019	0.028	34.620	0.012	0.012	0.000	0.000	0.000	0.000
27	A	349	SER	0	0.039	0.021	35.453	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	350	LYS	1	1.017	0.979	32.839	0.249	0.249	0.000	0.000	0.000	0.000
29	A	351	ASN	0	0.014	0.023	34.596	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	352	VAL	0	0.072	0.038	37.372	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	353	ARG	1	0.868	0.942	31.118	0.298	0.298	0.000	0.000	0.000	0.000
32	A	354	MET	0	0.025	0.032	31.886	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	355	MET	0	0.011	0.010	34.254	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	356	GLN	0	0.007	-0.010	34.637	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	357	ALA	0	0.027	0.020	30.968	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	358	GLN	0	0.043	0.005	32.779	0.000	0.000	0.000	0.000	0.000	0.000
37	A	359	GLU	-1	-0.818	-0.869	35.254	-0.203	-0.203	0.000	0.000	0.000	0.000
38	A	360	ALA	0	-0.018	-0.006	32.706	0.006	0.006	0.000	0.000	0.000	0.000
39	A	361	VAL	0	0.051	0.019	31.439	0.002	0.002	0.000	0.000	0.000	0.000
40	A	362	SER	0	-0.043	-0.028	33.947	0.011	0.011	0.000	0.000	0.000	0.000
41	A	363	ARG	1	0.762	0.846	36.949	0.228	0.228	0.000	0.000	0.000	0.000
42	A	364	ILE	0	0.008	0.023	32.036	0.011	0.011	0.000	0.000	0.000	0.000
43	A	365	LYS	1	0.900	0.944	31.927	0.304	0.304	0.000	0.000	0.000	0.000
44	A	366	MET	0	-0.049	-0.010	36.762	0.011	0.011	0.000	0.000	0.000	0.000
45	A	367	ALA	0	0.050	0.019	37.196	0.009	0.009	0.000	0.000	0.000	0.000
46	A	368	GLN	0	0.028	0.013	32.458	0.006	0.006	0.000	0.000	0.000	0.000
47	A	369	LYS	1	0.852	0.929	37.626	0.194	0.194	0.000	0.000	0.000	0.000
48	A	370	LEU	0	-0.065	-0.019	40.897	0.016	0.016	0.000	0.000	0.000	0.000
49	A	385	MET	0	-0.001	0.011	29.528	0.011	0.011	0.000	0.000	0.000	0.000
50	A	386	THR	0	-0.077	-0.058	25.606	0.022	0.022	0.000	0.000	0.000	0.000
51	A	387	GLU	-1	-0.885	-0.931	22.239	-0.434	-0.434	0.000	0.000	0.000	0.000
52	A	388	VAL	0	-0.081	-0.054	20.496	0.018	0.018	0.000	0.000	0.000	0.000
53	A	389	ASP	-1	-0.787	-0.881	14.930	-0.902	-0.902	0.000	0.000	0.000	0.000
54	A	390	LEU	0	-0.068	-0.039	16.923	0.018	0.018	0.000	0.000	0.000	0.000
55	A	391	PHE	0	0.020	0.017	9.078	0.015	0.015	0.000	0.000	0.000	0.000
56	A	392	ILE	0	-0.035	-0.033	12.622	0.246	0.246	0.000	0.000	0.000	0.000
57	A	393	LEU	0	-0.016	0.028	10.367	-0.209	-0.209	0.000	0.000	0.000	0.000
58	A	394	THR	0	0.038	-0.007	12.620	0.214	0.214	0.000	0.000	0.000	0.000
59	A	395	GLN	0	-0.019	0.002	10.995	0.223	0.223	0.000	0.000	0.000	0.000
60	A	396	ARG	1	0.738	0.829	15.355	0.904	0.904	0.000	0.000	0.000	0.000
61	A	397	ILE	0	0.040	0.038	15.934	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	398	LYS	1	0.806	0.888	14.497	0.877	0.877	0.000	0.000	0.000	0.000
63	A	399	VAL	0	-0.003	0.004	17.493	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	400	LEU	0	0.007	0.006	13.675	0.061	0.061	0.000	0.000	0.000	0.000
65	A	401	ASN	0	0.012	-0.009	18.197	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	402	ALA	0	0.059	0.037	18.694	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	403	ASP	-1	-0.901	-0.926	18.966	-0.360	-0.360	0.000	0.000	0.000	0.000
68	A	404	THR	0	-0.063	-0.059	20.015	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	405	GLN	0	-0.075	-0.045	14.937	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	406	GLU	-1	-0.919	-0.938	17.085	-0.384	-0.384	0.000	0.000	0.000	0.000
71	A	407	THR	0	-0.054	-0.047	17.960	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	408	MET	0	0.035	0.037	19.806	0.053	0.053	0.000	0.000	0.000	0.000
73	A	409	MET	0	-0.038	0.001	21.250	0.049	0.049	0.000	0.000	0.000	0.000
74	A	410	ASP	-1	-0.785	-0.858	18.287	-0.755	-0.755	0.000	0.000	0.000	0.000
75	A	411	HIS	0	-0.011	-0.031	19.989	0.084	0.084	0.000	0.000	0.000	0.000
76	A	412	PRO	0	0.025	0.012	19.836	-0.055	-0.055	0.000	0.000	0.000	0.000
77	A	413	LEU	0	0.080	0.059	17.593	0.083	0.083	0.000	0.000	0.000	0.000
78	A	414	ARG	1	0.984	0.991	20.597	0.492	0.492	0.000	0.000	0.000	0.000
79	A	415	THR	0	-0.101	-0.067	23.616	0.056	0.056	0.000	0.000	0.000	0.000
80	A	416	ILE	0	-0.006	0.006	22.096	0.041	0.041	0.000	0.000	0.000	0.000
81	A	417	SER	0	-0.087	-0.051	25.183	0.024	0.024	0.000	0.000	0.000	0.000
82	A	418	TYR	0	0.002	-0.036	27.108	0.025	0.025	0.000	0.000	0.000	0.000
83	A	419	ILE	0	0.022	0.018	22.179	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	420	ALA	0	-0.013	-0.003	25.587	0.020	0.020	0.000	0.000	0.000	0.000
85	A	421	ASP	-1	-0.811	-0.877	24.880	-0.471	-0.471	0.000	0.000	0.000	0.000
86	A	422	ILE	0	-0.071	-0.053	26.895	0.036	0.036	0.000	0.000	0.000	0.000
87	A	423	GLY	0	0.006	0.008	29.738	0.012	0.012	0.000	0.000	0.000	0.000
88	A	424	ASN	0	0.028	0.007	26.253	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	425	ILE	0	-0.022	-0.005	26.260	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	426	VAL	0	0.030	0.017	22.700	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	427	VAL	0	-0.041	-0.015	26.038	0.022	0.022	0.000	0.000	0.000	0.000
92	A	428	LEU	0	0.035	0.019	21.951	-0.015	-0.015	0.000	0.000	0.000	0.000
93	A	429	MET	0	-0.031	-0.014	25.759	0.031	0.031	0.000	0.000	0.000	0.000
94	A	430	ALA	0	0.062	0.041	26.274	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	431	ARG	1	0.894	0.926	27.712	0.373	0.373	0.000	0.000	0.000	0.000
96	A	432	ARG	1	0.954	0.978	29.180	0.268	0.268	0.000	0.000	0.000	0.000
97	A	433	ARG	1	0.988	0.999	32.484	0.248	0.248	0.000	0.000	0.000	0.000
98	A	456	TYR	0	0.015	-0.002	36.297	0.001	0.001	0.000	0.000	0.000	0.000
99	A	457	LYS	1	0.910	0.963	36.435	0.196	0.196	0.000	0.000	0.000	0.000
100	A	458	MET	0	-0.039	-0.007	31.364	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	459	ILE	0	-0.018	-0.029	30.144	0.020	0.020	0.000	0.000	0.000	0.000
102	A	460	CYS	0	-0.021	0.004	29.618	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	461	HIS	0	0.049	0.023	25.739	0.033	0.033	0.000	0.000	0.000	0.000
104	A	462	VAL	0	-0.022	-0.016	27.511	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	463	PHE	0	0.030	0.005	23.182	0.002	0.002	0.000	0.000	0.000	0.000
106	A	464	GLU	-1	-0.818	-0.917	25.185	-0.318	-0.318	0.000	0.000	0.000	0.000
107	A	465	SER	0	0.035	-0.007	20.414	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	466	GLU	-1	-0.826	-0.909	22.372	-0.392	-0.392	0.000	0.000	0.000	0.000
109	A	467	ASP	-1	-0.874	-0.918	17.782	-0.831	-0.831	0.000	0.000	0.000	0.000
110	A	468	ALA	0	-0.059	-0.027	20.003	-0.055	-0.055	0.000	0.000	0.000	0.000
111	A	469	GLN	0	-0.040	-0.050	22.133	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	470	LEU	0	0.031	0.019	15.591	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	471	ILE	0	0.034	0.037	17.419	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	472	ALA	0	-0.001	-0.008	18.768	-0.032	-0.032	0.000	0.000	0.000	0.000
115	A	473	GLN	0	-0.051	-0.026	18.246	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	474	SER	0	0.016	0.002	14.934	-0.074	-0.074	0.000	0.000	0.000	0.000
117	A	475	ILE	0	0.009	-0.001	16.534	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	476	GLY	0	-0.007	0.002	18.773	0.042	0.042	0.000	0.000	0.000	0.000
119	A	477	GLN	0	-0.003	0.001	14.030	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	478	ALA	0	0.046	0.022	15.657	0.025	0.025	0.000	0.000	0.000	0.000
121	A	479	PHE	0	-0.051	-0.042	16.936	0.063	0.063	0.000	0.000	0.000	0.000
122	A	480	SER	0	-0.044	-0.027	19.868	0.073	0.073	0.000	0.000	0.000	0.000
123	A	481	VAL	0	0.007	0.012	15.078	0.079	0.079	0.000	0.000	0.000	0.000
124	A	482	ALA	0	0.060	0.038	18.261	0.069	0.069	0.000	0.000	0.000	0.000
125	A	483	TYR	0	-0.068	-0.032	19.445	0.077	0.077	0.000	0.000	0.000	0.000
126	A	484	GLN	0	0.062	0.028	21.282	0.042	0.042	0.000	0.000	0.000	0.000
127	A	485	GLU	-1	-0.937	-0.966	16.737	-0.586	-0.586	0.000	0.000	0.000	0.000
128	A	486	PHE	0	-0.081	-0.045	21.274	0.051	0.051	0.000	0.000	0.000	0.000
129	A	487	LEU	0	-0.067	-0.029	24.310	0.032	0.032	0.000	0.000	0.000	0.000
130	A	488	ARG	1	0.838	0.933	18.392	0.439	0.439	0.000	0.000	0.000	0.000

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