FMO DATABASE

FMODB ID: JLG99

Calculation Name: 1AE9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AE9

Chain ID: A

ChEMBL ID:

UniProt ID: P03700

Base Structure: X-ray

Registration Date: 2023-09-20

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1829967.918825
FMO2-HF: Nuclear repulsion	1761510.850773
FMO2-HF: Total energy	-68457.068052
FMO2-MP2: Total energy	-68655.601037

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:177:ARG)

Summations of interaction energy for fragment #1(A:177:ARG)

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.
-69.51	-66.676	36.572	-18.357	-21.048	-0.162

Interaction energy analysis for fragmet #1(A:177:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.849 / q_NPA : 0.901

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	179	ARG	1	0.934	0.965	3.041	16.628	19.433	0.129	-1.551	-1.383	0.000
4	A	180	LEU	0	0.017	0.001	5.817	0.647	0.647	0.000	0.000	0.000	0.000
5	A	181	THR	0	-0.071	-0.078	8.092	1.746	1.746	0.000	0.000	0.000	0.000
6	A	182	ALA	0	0.069	0.018	11.743	-0.422	-0.422	0.000	0.000	0.000	0.000
7	A	183	ASP	-1	-0.761	-0.885	14.859	-16.124	-16.124	0.000	0.000	0.000	0.000
8	A	184	GLU	-1	-0.780	-0.870	10.201	-26.379	-26.379	0.000	0.000	0.000	0.000
9	A	185	TYR	0	0.018	-0.003	12.395	-0.624	-0.624	0.000	0.000	0.000	0.000
10	A	186	LEU	0	0.040	0.016	13.419	0.388	0.388	0.000	0.000	0.000	0.000
11	A	187	LYS	1	0.856	0.938	14.736	16.893	16.893	0.000	0.000	0.000	0.000
12	A	188	ILE	0	-0.014	-0.007	10.057	0.248	0.248	0.000	0.000	0.000	0.000
13	A	189	TYR	0	-0.041	-0.041	14.598	0.593	0.593	0.000	0.000	0.000	0.000
14	A	190	GLN	0	0.021	0.012	17.051	0.424	0.424	0.000	0.000	0.000	0.000
15	A	191	ALA	0	0.039	0.013	16.066	0.650	0.650	0.000	0.000	0.000	0.000
16	A	192	ALA	0	-0.082	-0.037	16.629	0.187	0.187	0.000	0.000	0.000	0.000
17	A	193	GLU	-1	-0.837	-0.892	18.310	-12.399	-12.399	0.000	0.000	0.000	0.000
18	A	194	SER	0	-0.037	-0.009	20.823	0.407	0.407	0.000	0.000	0.000	0.000
19	A	195	SER	0	-0.074	-0.035	17.819	-0.576	-0.576	0.000	0.000	0.000	0.000
20	A	196	PRO	0	-0.014	-0.013	18.923	0.518	0.518	0.000	0.000	0.000	0.000
21	A	197	CYS	0	0.048	0.022	20.655	-0.698	-0.698	0.000	0.000	0.000	0.000
22	A	198	TRP	0	0.071	0.045	15.591	-0.704	-0.704	0.000	0.000	0.000	0.000
23	A	199	LEU	0	-0.056	-0.022	13.705	-0.830	-0.830	0.000	0.000	0.000	0.000
24	A	200	ARG	1	0.835	0.887	16.332	13.512	13.512	0.000	0.000	0.000	0.000
25	A	201	LEU	0	0.054	0.028	17.911	-0.402	-0.402	0.000	0.000	0.000	0.000
26	A	202	ALA	0	0.025	0.008	14.894	-0.257	-0.257	0.000	0.000	0.000	0.000
27	A	203	MET	0	-0.081	-0.042	12.763	-1.130	-1.130	0.000	0.000	0.000	0.000
28	A	204	GLU	-1	-0.736	-0.815	14.285	-15.205	-15.205	0.000	0.000	0.000	0.000
29	A	205	LEU	0	0.049	0.021	16.707	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	206	ALA	0	-0.006	0.001	11.186	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	207	VAL	0	-0.032	-0.017	12.262	-0.790	-0.790	0.000	0.000	0.000	0.000
32	A	208	VAL	0	0.024	0.036	14.038	0.177	0.177	0.000	0.000	0.000	0.000
33	A	209	THR	0	0.014	0.006	15.985	0.447	0.447	0.000	0.000	0.000	0.000
34	A	210	GLY	0	0.067	0.045	12.806	0.247	0.247	0.000	0.000	0.000	0.000
35	A	211	GLN	0	-0.037	-0.023	12.470	-1.617	-1.617	0.000	0.000	0.000	0.000
36	A	212	ARG	1	0.860	0.917	9.252	21.233	21.233	0.000	0.000	0.000	0.000
37	A	213	VAL	0	0.029	0.000	8.500	1.550	1.550	0.000	0.000	0.000	0.000
38	A	214	GLY	0	-0.016	-0.007	10.905	1.515	1.515	0.000	0.000	0.000	0.000
39	A	215	ASP	-1	-0.740	-0.879	12.866	-18.885	-18.885	0.000	0.000	0.000	0.000
40	A	216	LEU	0	-0.042	-0.015	12.419	0.873	0.873	0.000	0.000	0.000	0.000
41	A	217	CYS	0	-0.139	-0.080	14.200	0.541	0.541	0.000	0.000	0.000	0.000
42	A	218	GLU	-1	-0.902	-0.938	16.967	-14.342	-14.342	0.000	0.000	0.000	0.000
43	A	219	MET	0	-0.073	0.006	17.201	0.767	0.767	0.000	0.000	0.000	0.000
44	A	220	LYS	1	0.858	0.918	21.027	12.360	12.360	0.000	0.000	0.000	0.000
45	A	221	TRP	0	0.000	-0.005	24.700	0.114	0.114	0.000	0.000	0.000	0.000
46	A	222	SER	0	-0.016	-0.002	27.531	0.082	0.082	0.000	0.000	0.000	0.000
47	A	223	ASP	-1	-0.800	-0.874	24.010	-12.259	-12.259	0.000	0.000	0.000	0.000
48	A	224	ILE	0	-0.041	-0.023	25.139	-0.189	-0.189	0.000	0.000	0.000	0.000
49	A	225	VAL	0	-0.038	-0.017	28.009	0.383	0.383	0.000	0.000	0.000	0.000
50	A	226	ASP	-1	-0.900	-0.958	30.848	-9.116	-9.116	0.000	0.000	0.000	0.000
51	A	227	GLY	0	0.025	0.012	30.051	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	228	TYR	0	-0.023	-0.019	26.563	-0.087	-0.087	0.000	0.000	0.000	0.000
53	A	229	LEU	0	0.018	0.009	20.782	0.243	0.243	0.000	0.000	0.000	0.000
54	A	230	TYR	0	-0.052	-0.030	23.527	-0.259	-0.259	0.000	0.000	0.000	0.000
55	A	231	VAL	0	0.012	-0.001	17.865	-0.276	-0.276	0.000	0.000	0.000	0.000
56	A	232	GLU	-1	-0.830	-0.897	20.812	-12.453	-12.453	0.000	0.000	0.000	0.000
57	A	233	GLN	0	-0.064	-0.039	15.295	-1.001	-1.001	0.000	0.000	0.000	0.000
58	A	234	SER	0	0.039	-0.002	15.218	0.625	0.625	0.000	0.000	0.000	0.000
59	A	235	LYS	1	0.885	0.946	10.600	22.520	22.520	0.000	0.000	0.000	0.000
60	A	236	THR	0	-0.025	-0.033	14.199	0.283	0.283	0.000	0.000	0.000	0.000
61	A	237	GLY	0	0.074	0.062	16.818	0.612	0.612	0.000	0.000	0.000	0.000
62	A	238	VAL	0	-0.045	-0.017	18.125	0.755	0.755	0.000	0.000	0.000	0.000
63	A	239	LYS	1	0.860	0.928	19.958	12.036	12.036	0.000	0.000	0.000	0.000
64	A	240	ILE	0	0.012	0.017	18.428	0.338	0.338	0.000	0.000	0.000	0.000
65	A	241	ALA	0	-0.011	-0.005	22.707	0.024	0.024	0.000	0.000	0.000	0.000
66	A	242	ILE	0	0.000	-0.017	18.976	0.010	0.010	0.000	0.000	0.000	0.000
67	A	243	PRO	0	0.034	0.039	23.274	0.250	0.250	0.000	0.000	0.000	0.000
68	A	244	THR	0	-0.018	-0.048	24.457	-0.303	-0.303	0.000	0.000	0.000	0.000
69	A	245	ALA	0	0.001	0.002	25.808	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	246	LEU	0	-0.009	0.012	20.870	0.119	0.119	0.000	0.000	0.000	0.000
71	A	247	HIS	0	0.044	0.014	23.059	0.238	0.238	0.000	0.000	0.000	0.000
72	A	248	ILE	0	-0.033	0.007	17.322	-0.373	-0.373	0.000	0.000	0.000	0.000
73	A	249	ASP	-1	-0.832	-0.940	20.635	-12.525	-12.525	0.000	0.000	0.000	0.000
74	A	250	ALA	0	-0.066	-0.034	19.217	0.115	0.115	0.000	0.000	0.000	0.000
75	A	251	LEU	0	-0.077	-0.042	15.753	-0.306	-0.306	0.000	0.000	0.000	0.000
76	A	252	GLY	0	0.017	0.029	20.468	0.134	0.134	0.000	0.000	0.000	0.000
77	A	253	ILE	0	-0.062	-0.021	17.562	0.058	0.058	0.000	0.000	0.000	0.000
78	A	254	SER	0	0.044	0.012	21.701	0.036	0.036	0.000	0.000	0.000	0.000
79	A	255	MET	0	-0.019	0.012	21.347	-0.208	-0.208	0.000	0.000	0.000	0.000
80	A	256	LYS	1	0.870	0.913	23.064	10.218	10.218	0.000	0.000	0.000	0.000
81	A	257	GLU	-1	-0.863	-0.932	25.707	-10.576	-10.576	0.000	0.000	0.000	0.000
82	A	258	THR	0	-0.039	-0.043	20.033	0.052	0.052	0.000	0.000	0.000	0.000
83	A	259	LEU	0	-0.006	-0.002	22.751	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	260	ASP	-1	-0.760	-0.860	24.833	-10.230	-10.230	0.000	0.000	0.000	0.000
85	A	261	LYS	1	0.886	0.928	22.922	13.446	13.446	0.000	0.000	0.000	0.000
86	A	262	CYS	0	-0.098	-0.043	22.257	-0.227	-0.227	0.000	0.000	0.000	0.000
87	A	263	LYS	1	0.879	0.951	24.806	10.621	10.621	0.000	0.000	0.000	0.000
88	A	264	GLU	-1	-0.964	-0.982	28.220	-9.738	-9.738	0.000	0.000	0.000	0.000
89	A	265	ILE	0	-0.065	-0.036	26.304	0.146	0.146	0.000	0.000	0.000	0.000
90	A	266	LEU	0	-0.094	-0.033	21.892	-0.184	-0.184	0.000	0.000	0.000	0.000
91	A	267	GLY	0	0.012	0.008	26.387	0.273	0.273	0.000	0.000	0.000	0.000
92	A	268	GLY	0	0.012	0.007	26.656	0.362	0.362	0.000	0.000	0.000	0.000
93	A	269	GLU	-1	-0.869	-0.949	27.322	-10.663	-10.663	0.000	0.000	0.000	0.000
94	A	270	THR	0	-0.008	-0.022	22.028	0.158	0.158	0.000	0.000	0.000	0.000
95	A	271	ILE	0	-0.044	-0.028	21.540	0.099	0.099	0.000	0.000	0.000	0.000
96	A	272	ILE	0	0.012	0.005	17.342	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	273	ALA	0	0.003	0.009	20.651	0.042	0.042	0.000	0.000	0.000	0.000
98	A	274	SER	0	-0.027	-0.057	22.627	-0.104	-0.104	0.000	0.000	0.000	0.000
99	A	275	THR	0	0.044	0.002	23.532	0.152	0.152	0.000	0.000	0.000	0.000
100	A	276	ARG	1	0.822	0.903	26.573	11.271	11.271	0.000	0.000	0.000	0.000
101	A	277	ARG	1	0.895	0.949	26.873	10.419	10.419	0.000	0.000	0.000	0.000
102	A	278	GLU	-1	-0.813	-0.845	24.592	-12.051	-12.051	0.000	0.000	0.000	0.000
103	A	279	PRO	0	0.082	0.042	21.924	-0.433	-0.433	0.000	0.000	0.000	0.000
104	A	280	LEU	0	-0.025	-0.005	17.698	-0.228	-0.228	0.000	0.000	0.000	0.000
105	A	281	SER	0	0.061	0.029	16.095	-0.640	-0.640	0.000	0.000	0.000	0.000
106	A	282	SER	0	0.104	0.019	10.637	-0.435	-0.435	0.000	0.000	0.000	0.000
107	A	283	GLY	0	-0.017	0.006	11.540	-1.864	-1.864	0.000	0.000	0.000	0.000
108	A	284	THR	0	-0.025	-0.026	12.636	-0.884	-0.884	0.000	0.000	0.000	0.000
109	A	285	VAL	0	0.074	0.045	11.826	-0.076	-0.076	0.000	0.000	0.000	0.000
110	A	286	SER	0	-0.008	-0.019	8.656	-1.751	-1.751	0.000	0.000	0.000	0.000
111	A	287	ARG	1	0.902	0.967	9.994	19.143	19.143	0.000	0.000	0.000	0.000
112	A	288	TYR	0	0.044	-0.007	12.041	0.374	0.374	0.000	0.000	0.000	0.000
113	A	289	PHE	0	0.060	0.046	7.180	0.447	0.447	0.000	0.000	0.000	0.000
114	A	290	MET	0	-0.043	-0.015	8.265	0.799	0.799	0.000	0.000	0.000	0.000
115	A	291	ARG	1	0.897	0.944	9.605	18.719	18.719	0.000	0.000	0.000	0.000
116	A	292	ALA	0	0.078	0.051	13.149	0.757	0.757	0.000	0.000	0.000	0.000
117	A	293	ARG	1	0.894	0.935	4.888	38.321	38.321	0.000	0.000	0.000	0.000
118	A	294	LYS	1	0.876	0.941	10.406	23.182	23.182	0.000	0.000	0.000	0.000
119	A	295	ALA	0	0.012	0.010	12.653	0.750	0.750	0.000	0.000	0.000	0.000
120	A	296	SER	0	-0.030	-0.024	13.170	0.624	0.624	0.000	0.000	0.000	0.000
121	A	297	GLY	0	0.002	0.011	14.773	0.736	0.736	0.000	0.000	0.000	0.000
122	A	298	LEU	0	-0.044	-0.011	11.330	0.451	0.451	0.000	0.000	0.000	0.000
123	A	299	SER	0	-0.031	-0.008	11.285	-0.276	-0.276	0.000	0.000	0.000	0.000
124	A	300	PHE	0	-0.010	-0.037	6.638	-1.141	-1.141	0.000	0.000	0.000	0.000
125	A	301	GLU	-1	-0.894	-0.928	7.436	-22.163	-22.163	0.000	0.000	0.000	0.000
126	A	302	GLY	0	0.043	0.017	4.298	-3.568	-3.543	-0.001	-0.012	-0.012	0.000
127	A	303	ASP	-1	-0.934	-0.969	2.259	-45.795	-44.860	2.762	-1.648	-2.048	-0.007
128	A	304	PRO	0	-0.033	-0.029	2.403	-9.595	-7.925	2.408	-1.742	-2.336	-0.022
129	A	305	PRO	0	-0.007	0.031	2.537	-15.528	-12.655	1.442	-1.508	-2.807	-0.017
130	A	306	THR	0	-0.063	-0.060	2.270	13.122	16.001	1.489	-1.399	-2.970	0.002
131	A	307	PHE	0	0.078	0.019	4.451	0.481	0.582	-0.001	-0.007	-0.093	0.000
132	A	308	HIS	0	-0.008	-0.013	2.548	10.382	11.790	0.206	-0.583	-1.031	-0.001
133	A	309	GLU	-1	-0.748	-0.816	1.749	-123.366	-133.289	28.139	-9.899	-8.317	-0.117
134	A	310	LEU	0	-0.018	-0.005	4.943	5.096	5.157	-0.001	-0.008	-0.051	0.000
135	A	311	ARG	1	0.836	0.922	7.338	28.419	28.419	0.000	0.000	0.000	0.000
136	A	312	SER	0	-0.001	-0.018	5.913	3.099	3.099	0.000	0.000	0.000	0.000
137	A	313	LEU	0	-0.082	-0.035	8.620	2.374	2.374	0.000	0.000	0.000	0.000
138	A	314	SER	0	0.007	-0.004	10.809	2.004	2.004	0.000	0.000	0.000	0.000
139	A	315	ALA	0	0.034	0.017	11.941	1.520	1.520	0.000	0.000	0.000	0.000
140	A	316	ARG	1	0.888	0.952	8.537	30.692	30.692	0.000	0.000	0.000	0.000
141	A	317	LEU	0	-0.024	-0.015	14.566	1.204	1.204	0.000	0.000	0.000	0.000
142	A	318	TYR	0	0.043	-0.011	16.303	1.199	1.199	0.000	0.000	0.000	0.000
143	A	319	GLU	-1	-0.859	-0.896	17.149	-16.507	-16.507	0.000	0.000	0.000	0.000
144	A	320	LYS	1	0.741	0.845	17.310	17.684	17.684	0.000	0.000	0.000	0.000
145	A	321	GLN	0	-0.065	-0.030	20.715	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	322	ILE	0	-0.010	0.006	21.880	0.564	0.564	0.000	0.000	0.000	0.000
147	A	323	SER	0	0.051	0.020	21.780	0.463	0.463	0.000	0.000	0.000	0.000
148	A	324	ASP	-1	-0.882	-0.949	19.283	-14.632	-14.632	0.000	0.000	0.000	0.000
149	A	325	LYS	1	0.899	0.947	19.451	11.684	11.684	0.000	0.000	0.000	0.000
150	A	326	PHE	0	0.031	0.014	19.598	-0.313	-0.313	0.000	0.000	0.000	0.000
151	A	327	ALA	0	0.029	0.019	15.979	-0.419	-0.419	0.000	0.000	0.000	0.000
152	A	328	GLN	0	-0.007	-0.008	14.748	-1.368	-1.368	0.000	0.000	0.000	0.000
153	A	329	HIS	0	0.020	0.024	17.525	-0.067	-0.067	0.000	0.000	0.000	0.000
154	A	330	LEU	0	-0.001	0.014	16.701	-0.100	-0.100	0.000	0.000	0.000	0.000
155	A	331	LEU	0	-0.045	-0.030	11.253	-0.748	-0.748	0.000	0.000	0.000	0.000
156	A	332	GLY	0	0.005	0.041	14.467	-1.017	-1.017	0.000	0.000	0.000	0.000
157	A	333	HIS	0	-0.039	-0.027	11.864	-1.080	-1.080	0.000	0.000	0.000	0.000
158	A	342	PHE	0	-0.009	-0.014	27.222	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	343	ARG	1	0.924	0.969	30.042	10.108	10.108	0.000	0.000	0.000	0.000
160	A	344	ASP	-1	-0.867	-0.936	30.714	-9.506	-9.506	0.000	0.000	0.000	0.000
161	A	345	ASP	-1	-0.848	-0.918	30.561	-9.833	-9.833	0.000	0.000	0.000	0.000
162	A	346	ARG	1	0.923	0.968	33.375	8.382	8.382	0.000	0.000	0.000	0.000
163	A	347	GLY	0	-0.007	-0.014	33.982	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	348	ARG	1	0.845	0.919	27.517	10.485	10.485	0.000	0.000	0.000	0.000
165	A	349	GLU	-1	-0.861	-0.921	29.154	-10.057	-10.057	0.000	0.000	0.000	0.000
166	A	350	TRP	0	-0.111	-0.074	23.562	-0.703	-0.703	0.000	0.000	0.000	0.000
167	A	351	ASP	-1	-0.817	-0.905	23.633	-12.245	-12.245	0.000	0.000	0.000	0.000
168	A	352	LYS	1	0.851	0.939	25.056	9.949	9.949	0.000	0.000	0.000	0.000
169	A	353	ILE	0	-0.013	0.008	21.592	-0.036	-0.036	0.000	0.000	0.000	0.000
170	A	354	GLU	-1	-0.930	-0.981	24.987	-9.803	-9.803	0.000	0.000	0.000	0.000
171	A	355	ILE	0	-0.007	-0.004	25.533	-0.479	-0.479	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:177:ARG)