FMO DATABASE

FMODB ID: N1RVQ

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	OptH
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	-1160085.603625
FMO2-HF: Nuclear repulsion	1106357.234219
FMO2-HF: Total energy	-53728.369406
FMO2-MP2: Total energy	-53879.389552

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.
-11.449	-9.524	0.969	-0.432	-2.462	-0.016

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 : -0.042 / q_NPA : -0.042

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	-0.783	-0.881	3.304	-0.929	-1.029	0.022	1.059	-0.981	0.003
4	A	326	LEU	0	-0.067	-0.051	5.505	0.487	0.487	0.000	0.000	0.000	0.000
5	A	327	ILE	0	-0.052	-0.037	6.717	0.780	0.780	0.000	0.000	0.000	0.000
6	A	328	ASP	-1	-0.834	-0.907	2.487	-13.219	-11.194	0.947	-1.491	-1.481	-0.019
7	A	329	GLY	0	-0.060	-0.064	6.056	1.113	1.113	0.000	0.000	0.000	0.000
8	A	330	ILE	0	-0.045	-0.008	6.753	-0.652	-0.652	0.000	0.000	0.000	0.000
9	A	331	ILE	0	-0.015	-0.036	8.946	0.413	0.413	0.000	0.000	0.000	0.000
10	A	332	PHE	0	0.000	-0.001	11.714	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	333	ALA	0	0.096	0.072	15.220	0.049	0.049	0.000	0.000	0.000	0.000
12	A	334	ALA	0	-0.031	-0.020	18.104	0.018	0.018	0.000	0.000	0.000	0.000
13	A	335	ASN	0	0.033	0.019	21.158	0.010	0.010	0.000	0.000	0.000	0.000
14	A	336	TYR	0	-0.029	-0.040	24.430	0.006	0.006	0.000	0.000	0.000	0.000
15	A	337	LEU	0	-0.033	-0.014	25.671	0.032	0.032	0.000	0.000	0.000	0.000
16	A	338	GLY	0	0.026	0.021	28.728	0.031	0.031	0.000	0.000	0.000	0.000
17	A	339	SER	0	-0.010	-0.016	28.313	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	340	THR	0	-0.060	-0.021	30.820	0.027	0.027	0.000	0.000	0.000	0.000
19	A	341	GLN	0	-0.003	-0.010	32.619	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	342	LEU	0	0.018	0.011	33.041	0.009	0.009	0.000	0.000	0.000	0.000
21	A	343	LEU	0	-0.005	-0.006	36.425	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	344	SER	0	-0.017	-0.007	35.204	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	345	ASP	-1	-0.851	-0.909	37.301	-0.190	-0.190	0.000	0.000	0.000	0.000
24	A	346	LYS	1	0.930	0.945	32.291	0.238	0.238	0.000	0.000	0.000	0.000
25	A	347	THR	0	-0.004	-0.009	31.910	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	348	PRO	0	-0.001	0.014	33.347	0.011	0.011	0.000	0.000	0.000	0.000
27	A	349	SER	0	0.056	0.035	34.264	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	350	LYS	1	1.058	0.996	32.120	0.268	0.268	0.000	0.000	0.000	0.000
29	A	351	ASN	0	-0.021	-0.017	33.610	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	352	VAL	0	0.065	0.045	36.384	0.000	0.000	0.000	0.000	0.000	0.000
31	A	353	ARG	1	0.892	0.940	30.415	0.312	0.312	0.000	0.000	0.000	0.000
32	A	354	MET	0	0.003	0.012	31.657	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	355	MET	0	0.016	0.012	33.663	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	356	GLN	0	0.042	0.014	33.452	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	357	ALA	0	0.024	0.022	30.530	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	358	GLN	0	0.036	-0.004	32.189	0.007	0.007	0.000	0.000	0.000	0.000
37	A	359	GLU	-1	-0.945	-0.953	34.828	-0.209	-0.209	0.000	0.000	0.000	0.000
38	A	360	ALA	0	-0.017	-0.010	32.019	0.007	0.007	0.000	0.000	0.000	0.000
39	A	361	VAL	0	0.042	0.011	31.184	0.004	0.004	0.000	0.000	0.000	0.000
40	A	362	SER	0	-0.037	-0.015	33.596	0.012	0.012	0.000	0.000	0.000	0.000
41	A	363	ARG	1	0.897	0.940	36.436	0.228	0.228	0.000	0.000	0.000	0.000
42	A	364	ILE	0	0.011	0.022	31.656	0.010	0.010	0.000	0.000	0.000	0.000
43	A	365	LYS	1	1.014	0.994	33.303	0.293	0.293	0.000	0.000	0.000	0.000
44	A	366	MET	0	-0.062	-0.037	36.681	0.008	0.008	0.000	0.000	0.000	0.000
45	A	367	ALA	0	0.032	0.006	37.002	0.010	0.010	0.000	0.000	0.000	0.000
46	A	368	GLN	0	0.006	0.003	32.125	0.008	0.008	0.000	0.000	0.000	0.000
47	A	369	LYS	1	0.847	0.952	37.573	0.202	0.202	0.000	0.000	0.000	0.000
48	A	370	LEU	0	-0.018	0.006	41.034	0.012	0.012	0.000	0.000	0.000	0.000
49	A	385	MET	0	-0.055	-0.036	29.069	0.011	0.011	0.000	0.000	0.000	0.000
50	A	386	THR	0	-0.058	-0.043	26.063	0.024	0.024	0.000	0.000	0.000	0.000
51	A	387	GLU	-1	-0.891	-0.934	22.399	-0.414	-0.414	0.000	0.000	0.000	0.000
52	A	388	VAL	0	-0.106	-0.051	20.135	0.015	0.015	0.000	0.000	0.000	0.000
53	A	389	ASP	-1	-0.786	-0.880	14.693	-0.913	-0.913	0.000	0.000	0.000	0.000
54	A	390	LEU	0	-0.110	-0.078	16.075	0.036	0.036	0.000	0.000	0.000	0.000
55	A	391	PHE	0	0.019	0.022	8.945	-0.046	-0.046	0.000	0.000	0.000	0.000
56	A	392	ILE	0	-0.007	-0.010	12.212	0.263	0.263	0.000	0.000	0.000	0.000
57	A	393	LEU	0	0.047	0.042	9.625	-0.175	-0.175	0.000	0.000	0.000	0.000
58	A	394	THR	0	-0.037	-0.031	11.436	0.292	0.292	0.000	0.000	0.000	0.000
59	A	395	GLN	0	0.031	0.020	10.722	0.051	0.051	0.000	0.000	0.000	0.000
60	A	396	ARG	1	0.732	0.844	14.281	0.939	0.939	0.000	0.000	0.000	0.000
61	A	397	ILE	0	0.027	0.023	14.928	-0.108	-0.108	0.000	0.000	0.000	0.000
62	A	398	LYS	1	0.931	0.964	13.583	1.020	1.020	0.000	0.000	0.000	0.000
63	A	399	VAL	0	0.010	0.019	16.657	-0.060	-0.060	0.000	0.000	0.000	0.000
64	A	400	LEU	0	0.042	0.031	13.276	0.059	0.059	0.000	0.000	0.000	0.000
65	A	401	ASN	0	0.006	-0.004	17.958	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	402	ALA	0	0.049	0.016	18.497	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	403	ASP	-1	-0.877	-0.909	19.013	-0.362	-0.362	0.000	0.000	0.000	0.000
68	A	404	THR	0	-0.053	-0.053	19.626	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	405	GLN	0	-0.050	-0.011	15.359	-0.072	-0.072	0.000	0.000	0.000	0.000
70	A	406	GLU	-1	-0.989	-0.971	17.334	-0.344	-0.344	0.000	0.000	0.000	0.000
71	A	407	THR	0	-0.052	-0.047	17.486	-0.066	-0.066	0.000	0.000	0.000	0.000
72	A	408	MET	0	0.000	0.001	19.271	0.059	0.059	0.000	0.000	0.000	0.000
73	A	409	MET	0	-0.059	-0.031	20.579	0.052	0.052	0.000	0.000	0.000	0.000
74	A	410	ASP	-1	-0.797	-0.902	17.866	-0.773	-0.773	0.000	0.000	0.000	0.000
75	A	411	HIS	0	-0.070	-0.033	19.123	0.094	0.094	0.000	0.000	0.000	0.000
76	A	412	PRO	0	-0.010	0.002	19.076	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	413	LEU	0	0.121	0.070	16.938	0.075	0.075	0.000	0.000	0.000	0.000
78	A	414	ARG	1	0.983	0.989	19.630	0.490	0.490	0.000	0.000	0.000	0.000
79	A	415	THR	0	-0.176	-0.101	22.820	0.052	0.052	0.000	0.000	0.000	0.000
80	A	416	ILE	0	0.042	0.033	20.855	0.038	0.038	0.000	0.000	0.000	0.000
81	A	417	SER	0	-0.083	-0.054	23.943	0.013	0.013	0.000	0.000	0.000	0.000
82	A	418	TYR	0	0.016	-0.012	25.941	0.014	0.014	0.000	0.000	0.000	0.000
83	A	419	ILE	0	0.002	0.003	21.504	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	420	ALA	0	-0.039	-0.017	24.664	0.017	0.017	0.000	0.000	0.000	0.000
85	A	421	ASP	-1	-0.806	-0.891	24.257	-0.502	-0.502	0.000	0.000	0.000	0.000
86	A	422	ILE	0	-0.069	-0.041	26.225	0.035	0.035	0.000	0.000	0.000	0.000
87	A	423	GLY	0	0.018	0.006	29.610	0.011	0.011	0.000	0.000	0.000	0.000
88	A	424	ASN	0	0.070	0.034	26.305	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	425	ILE	0	-0.015	0.003	26.058	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	426	VAL	0	0.025	0.031	21.978	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	427	VAL	0	-0.062	-0.025	25.234	0.023	0.023	0.000	0.000	0.000	0.000
92	A	428	LEU	0	0.052	0.036	21.157	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	429	MET	0	-0.019	0.005	24.998	0.037	0.037	0.000	0.000	0.000	0.000
94	A	430	ALA	0	0.053	0.031	25.472	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	431	ARG	1	0.937	0.971	26.809	0.370	0.370	0.000	0.000	0.000	0.000
96	A	432	ARG	1	0.945	0.962	28.755	0.275	0.275	0.000	0.000	0.000	0.000
97	A	433	ARG	1	1.032	1.025	31.625	0.249	0.249	0.000	0.000	0.000	0.000
98	A	456	TYR	0	-0.013	-0.015	35.499	0.000	0.000	0.000	0.000	0.000	0.000
99	A	457	LYS	1	0.921	0.971	35.729	0.200	0.200	0.000	0.000	0.000	0.000
100	A	458	MET	0	-0.065	-0.024	30.295	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	459	ILE	0	-0.025	-0.029	28.974	0.020	0.020	0.000	0.000	0.000	0.000
102	A	460	CYS	0	-0.050	-0.019	28.714	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	461	HIS	0	0.087	0.071	24.922	0.036	0.036	0.000	0.000	0.000	0.000
104	A	462	VAL	0	-0.021	-0.012	26.774	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	463	PHE	0	0.048	0.007	22.893	0.002	0.002	0.000	0.000	0.000	0.000
106	A	464	GLU	-1	-0.869	-0.942	25.065	-0.347	-0.347	0.000	0.000	0.000	0.000
107	A	465	SER	0	-0.017	-0.046	20.476	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	466	GLU	-1	-0.859	-0.918	22.071	-0.397	-0.397	0.000	0.000	0.000	0.000
109	A	467	ASP	-1	-0.871	-0.929	17.540	-0.831	-0.831	0.000	0.000	0.000	0.000
110	A	468	ALA	0	-0.039	-0.028	19.811	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	469	GLN	0	-0.061	-0.044	22.053	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	470	LEU	0	0.045	0.011	15.970	0.001	0.001	0.000	0.000	0.000	0.000
113	A	471	ILE	0	0.022	0.034	17.241	-0.102	-0.102	0.000	0.000	0.000	0.000
114	A	472	ALA	0	0.021	-0.001	18.080	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	473	GLN	0	-0.068	-0.018	18.216	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	474	SER	0	0.025	-0.001	14.178	-0.066	-0.066	0.000	0.000	0.000	0.000
117	A	475	ILE	0	0.019	0.017	15.348	-0.052	-0.052	0.000	0.000	0.000	0.000
118	A	476	GLY	0	0.000	0.005	17.696	0.038	0.038	0.000	0.000	0.000	0.000
119	A	477	GLN	0	0.000	-0.007	13.551	0.003	0.003	0.000	0.000	0.000	0.000
120	A	478	ALA	0	0.049	0.028	14.835	0.017	0.017	0.000	0.000	0.000	0.000
121	A	479	PHE	0	-0.085	-0.054	15.718	0.074	0.074	0.000	0.000	0.000	0.000
122	A	480	SER	0	-0.042	-0.024	18.420	0.071	0.071	0.000	0.000	0.000	0.000
123	A	481	VAL	0	0.002	0.005	13.610	0.085	0.085	0.000	0.000	0.000	0.000
124	A	482	ALA	0	0.053	0.024	16.839	0.073	0.073	0.000	0.000	0.000	0.000
125	A	483	TYR	0	-0.052	-0.033	18.364	0.081	0.081	0.000	0.000	0.000	0.000
126	A	484	GLN	0	0.037	-0.005	20.262	0.063	0.063	0.000	0.000	0.000	0.000
127	A	485	GLU	-1	-0.995	-0.986	15.985	-0.562	-0.562	0.000	0.000	0.000	0.000
128	A	486	PHE	0	-0.095	-0.045	20.080	0.052	0.052	0.000	0.000	0.000	0.000
129	A	487	LEU	0	-0.086	-0.022	23.131	0.036	0.036	0.000	0.000	0.000	0.000
130	A	488	ARG	1	0.955	1.000	18.036	0.406	0.406	0.000	0.000	0.000	0.000

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