FMO DATABASE

FMODB ID: N9QGQ

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:

Apendix: None

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	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1828926.971348
FMO2-HF: Nuclear repulsion	1760470.380959
FMO2-HF: Total energy	-68456.590389
FMO2-MP2: Total energy	-68655.082601

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.
-59.209	-44.454	18.928	-14.308	-19.371	-0.14

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 : 0.846 / q_NPA : 0.912

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	0.952	0.967	2.910	15.741	17.859	0.229	-1.130	-1.217	-0.006
4	A	180	LEU	0	0.026	0.007	5.690	0.847	0.847	0.000	0.000	0.000	0.000
5	A	181	THR	0	-0.056	-0.038	7.973	1.611	1.611	0.000	0.000	0.000	0.000
6	A	182	ALA	0	0.078	0.024	11.617	-0.505	-0.505	0.000	0.000	0.000	0.000
7	A	183	ASP	-1	-0.849	-0.929	14.744	-16.009	-16.009	0.000	0.000	0.000	0.000
8	A	184	GLU	-1	-0.826	-0.932	9.644	-26.283	-26.283	0.000	0.000	0.000	0.000
9	A	185	TYR	0	0.020	-0.002	12.579	-0.657	-0.657	0.000	0.000	0.000	0.000
10	A	186	LEU	0	0.048	0.018	13.326	0.354	0.354	0.000	0.000	0.000	0.000
11	A	187	LYS	1	0.930	0.983	14.592	16.298	16.298	0.000	0.000	0.000	0.000
12	A	188	ILE	0	-0.002	-0.002	9.985	0.250	0.250	0.000	0.000	0.000	0.000
13	A	189	TYR	0	-0.040	-0.023	14.393	0.585	0.585	0.000	0.000	0.000	0.000
14	A	190	GLN	0	0.015	0.007	17.109	0.346	0.346	0.000	0.000	0.000	0.000
15	A	191	ALA	0	0.045	0.013	15.895	0.630	0.630	0.000	0.000	0.000	0.000
16	A	192	ALA	0	-0.082	-0.039	16.505	0.162	0.162	0.000	0.000	0.000	0.000
17	A	193	GLU	-1	-0.848	-0.914	18.126	-12.340	-12.340	0.000	0.000	0.000	0.000
18	A	194	SER	0	-0.068	-0.018	20.779	0.417	0.417	0.000	0.000	0.000	0.000
19	A	195	SER	0	-0.039	-0.022	16.818	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	196	PRO	0	-0.020	-0.013	18.802	0.536	0.536	0.000	0.000	0.000	0.000
21	A	197	CYS	0	0.062	0.027	20.652	-0.566	-0.566	0.000	0.000	0.000	0.000
22	A	198	TRP	0	0.032	0.037	15.824	-0.681	-0.681	0.000	0.000	0.000	0.000
23	A	199	LEU	0	-0.057	-0.022	13.797	-0.806	-0.806	0.000	0.000	0.000	0.000
24	A	200	ARG	1	0.846	0.904	16.636	13.557	13.557	0.000	0.000	0.000	0.000
25	A	201	LEU	0	0.049	0.030	18.228	-0.388	-0.388	0.000	0.000	0.000	0.000
26	A	202	ALA	0	0.025	0.010	15.113	-0.246	-0.246	0.000	0.000	0.000	0.000
27	A	203	MET	0	-0.080	-0.044	12.940	-1.110	-1.110	0.000	0.000	0.000	0.000
28	A	204	GLU	-1	-0.778	-0.885	14.581	-15.450	-15.450	0.000	0.000	0.000	0.000
29	A	205	LEU	0	0.051	0.019	16.827	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	206	ALA	0	-0.008	-0.003	11.406	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	207	VAL	0	-0.036	-0.014	12.647	-0.819	-0.819	0.000	0.000	0.000	0.000
32	A	208	VAL	0	0.014	0.024	14.270	0.194	0.194	0.000	0.000	0.000	0.000
33	A	209	THR	0	0.020	0.003	16.067	0.411	0.411	0.000	0.000	0.000	0.000
34	A	210	GLY	0	0.067	0.043	12.910	0.239	0.239	0.000	0.000	0.000	0.000
35	A	211	GLN	0	-0.025	-0.013	12.488	-1.654	-1.654	0.000	0.000	0.000	0.000
36	A	212	ARG	1	0.915	0.948	9.363	22.493	22.493	0.000	0.000	0.000	0.000
37	A	213	VAL	0	0.024	-0.002	8.479	1.384	1.384	0.000	0.000	0.000	0.000
38	A	214	GLY	0	-0.017	-0.014	10.785	1.476	1.476	0.000	0.000	0.000	0.000
39	A	215	ASP	-1	-0.750	-0.877	12.721	-18.528	-18.528	0.000	0.000	0.000	0.000
40	A	216	LEU	0	-0.060	-0.026	12.588	0.874	0.874	0.000	0.000	0.000	0.000
41	A	217	CYS	0	-0.128	-0.073	14.113	0.688	0.688	0.000	0.000	0.000	0.000
42	A	218	GLU	-1	-0.910	-0.939	16.837	-14.792	-14.792	0.000	0.000	0.000	0.000
43	A	219	MET	0	-0.067	0.005	17.115	0.824	0.824	0.000	0.000	0.000	0.000
44	A	220	LYS	1	0.932	0.969	20.974	12.203	12.203	0.000	0.000	0.000	0.000
45	A	221	TRP	0	0.001	-0.002	24.635	0.120	0.120	0.000	0.000	0.000	0.000
46	A	222	SER	0	-0.015	-0.003	27.598	0.203	0.203	0.000	0.000	0.000	0.000
47	A	223	ASP	-1	-0.863	-0.921	23.700	-12.418	-12.418	0.000	0.000	0.000	0.000
48	A	224	ILE	0	-0.053	-0.031	25.327	-0.175	-0.175	0.000	0.000	0.000	0.000
49	A	225	VAL	0	-0.030	-0.015	28.072	0.393	0.393	0.000	0.000	0.000	0.000
50	A	226	ASP	-1	-0.913	-0.960	30.889	-9.076	-9.076	0.000	0.000	0.000	0.000
51	A	227	GLY	0	0.017	0.006	30.155	-0.019	-0.019	0.000	0.000	0.000	0.000
52	A	228	TYR	0	-0.043	-0.022	26.665	-0.148	-0.148	0.000	0.000	0.000	0.000
53	A	229	LEU	0	0.010	0.003	20.738	0.247	0.247	0.000	0.000	0.000	0.000
54	A	230	TYR	0	-0.057	-0.036	23.541	-0.189	-0.189	0.000	0.000	0.000	0.000
55	A	231	VAL	0	0.023	0.004	17.892	-0.246	-0.246	0.000	0.000	0.000	0.000
56	A	232	GLU	-1	-0.909	-0.953	20.705	-12.904	-12.904	0.000	0.000	0.000	0.000
57	A	233	GLN	0	-0.083	-0.053	15.419	-0.903	-0.903	0.000	0.000	0.000	0.000
58	A	234	SER	0	0.038	0.006	15.139	0.571	0.571	0.000	0.000	0.000	0.000
59	A	235	LYS	1	0.873	0.939	10.411	22.918	22.918	0.000	0.000	0.000	0.000
60	A	236	THR	0	-0.049	-0.046	14.237	0.320	0.320	0.000	0.000	0.000	0.000
61	A	237	GLY	0	0.090	0.073	16.819	0.583	0.583	0.000	0.000	0.000	0.000
62	A	238	VAL	0	-0.056	-0.028	18.220	0.794	0.794	0.000	0.000	0.000	0.000
63	A	239	LYS	1	0.925	0.978	20.016	11.975	11.975	0.000	0.000	0.000	0.000
64	A	240	ILE	0	0.031	0.025	18.509	0.364	0.364	0.000	0.000	0.000	0.000
65	A	241	ALA	0	-0.018	-0.006	22.729	0.021	0.021	0.000	0.000	0.000	0.000
66	A	242	ILE	0	0.008	-0.014	19.025	0.008	0.008	0.000	0.000	0.000	0.000
67	A	243	PRO	0	0.028	0.039	23.304	0.258	0.258	0.000	0.000	0.000	0.000
68	A	244	THR	0	-0.009	-0.047	24.561	-0.292	-0.292	0.000	0.000	0.000	0.000
69	A	245	ALA	0	-0.004	-0.001	25.936	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	246	LEU	0	-0.020	0.000	20.770	0.129	0.129	0.000	0.000	0.000	0.000
71	A	247	HIS	0	0.041	0.010	23.308	0.216	0.216	0.000	0.000	0.000	0.000
72	A	248	ILE	0	-0.045	-0.002	17.440	-0.381	-0.381	0.000	0.000	0.000	0.000
73	A	249	ASP	-1	-0.839	-0.947	20.868	-12.518	-12.518	0.000	0.000	0.000	0.000
74	A	250	ALA	0	-0.072	-0.041	19.237	0.101	0.101	0.000	0.000	0.000	0.000
75	A	251	LEU	0	-0.078	-0.046	15.743	-0.311	-0.311	0.000	0.000	0.000	0.000
76	A	252	GLY	0	0.017	0.030	20.435	0.125	0.125	0.000	0.000	0.000	0.000
77	A	253	ILE	0	-0.053	-0.011	17.828	0.058	0.058	0.000	0.000	0.000	0.000
78	A	254	SER	0	0.056	0.037	21.988	0.034	0.034	0.000	0.000	0.000	0.000
79	A	255	MET	0	-0.011	0.010	21.486	-0.254	-0.254	0.000	0.000	0.000	0.000
80	A	256	LYS	1	0.873	0.916	23.273	10.271	10.271	0.000	0.000	0.000	0.000
81	A	257	GLU	-1	-0.875	-0.940	25.913	-10.678	-10.678	0.000	0.000	0.000	0.000
82	A	258	THR	0	-0.043	-0.028	20.344	0.089	0.089	0.000	0.000	0.000	0.000
83	A	259	LEU	0	-0.008	-0.009	22.869	-0.070	-0.070	0.000	0.000	0.000	0.000
84	A	260	ASP	-1	-0.751	-0.856	25.047	-10.352	-10.352	0.000	0.000	0.000	0.000
85	A	261	LYS	1	0.938	0.968	23.412	13.316	13.316	0.000	0.000	0.000	0.000
86	A	262	CYS	0	-0.089	-0.033	22.395	-0.230	-0.230	0.000	0.000	0.000	0.000
87	A	263	LYS	1	0.902	0.960	25.048	10.564	10.564	0.000	0.000	0.000	0.000
88	A	264	GLU	-1	-0.977	-0.992	28.438	-9.905	-9.905	0.000	0.000	0.000	0.000
89	A	265	ILE	0	-0.055	-0.027	26.509	0.150	0.150	0.000	0.000	0.000	0.000
90	A	266	LEU	0	-0.099	-0.039	22.228	-0.195	-0.195	0.000	0.000	0.000	0.000
91	A	267	GLY	0	0.022	0.018	26.628	0.255	0.255	0.000	0.000	0.000	0.000
92	A	268	GLY	0	0.001	0.001	26.625	0.375	0.375	0.000	0.000	0.000	0.000
93	A	269	GLU	-1	-0.892	-0.951	27.017	-10.790	-10.790	0.000	0.000	0.000	0.000
94	A	270	THR	0	-0.006	-0.028	21.905	0.160	0.160	0.000	0.000	0.000	0.000
95	A	271	ILE	0	-0.039	-0.023	21.711	0.100	0.100	0.000	0.000	0.000	0.000
96	A	272	ILE	0	0.015	0.010	17.648	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	273	ALA	0	0.012	0.006	20.834	0.033	0.033	0.000	0.000	0.000	0.000
98	A	274	SER	0	-0.038	-0.039	22.674	-0.092	-0.092	0.000	0.000	0.000	0.000
99	A	275	THR	0	0.047	0.010	23.546	0.172	0.172	0.000	0.000	0.000	0.000
100	A	276	ARG	1	0.840	0.929	26.528	11.420	11.420	0.000	0.000	0.000	0.000
101	A	277	ARG	1	0.899	0.946	26.875	10.433	10.433	0.000	0.000	0.000	0.000
102	A	278	GLU	-1	-0.846	-0.912	24.366	-12.202	-12.202	0.000	0.000	0.000	0.000
103	A	279	PRO	0	0.081	0.048	21.791	-0.445	-0.445	0.000	0.000	0.000	0.000
104	A	280	LEU	0	-0.012	-0.001	17.416	-0.231	-0.231	0.000	0.000	0.000	0.000
105	A	281	SER	0	0.058	0.029	15.745	-0.603	-0.603	0.000	0.000	0.000	0.000
106	A	282	SER	0	0.115	0.021	10.393	-0.178	-0.178	0.000	0.000	0.000	0.000
107	A	283	GLY	0	-0.019	-0.001	11.116	-1.946	-1.946	0.000	0.000	0.000	0.000
108	A	284	THR	0	-0.026	-0.018	12.189	-0.981	-0.981	0.000	0.000	0.000	0.000
109	A	285	VAL	0	0.077	0.045	12.027	-0.078	-0.078	0.000	0.000	0.000	0.000
110	A	286	SER	0	-0.011	-0.014	8.496	-1.953	-1.953	0.000	0.000	0.000	0.000
111	A	287	ARG	1	0.911	0.966	9.901	20.081	20.081	0.000	0.000	0.000	0.000
112	A	288	TYR	0	0.036	-0.008	12.008	0.404	0.404	0.000	0.000	0.000	0.000
113	A	289	PHE	0	0.054	0.044	7.191	0.457	0.457	0.000	0.000	0.000	0.000
114	A	290	MET	0	-0.051	-0.016	8.243	0.822	0.822	0.000	0.000	0.000	0.000
115	A	291	ARG	1	0.918	0.944	9.536	19.397	19.397	0.000	0.000	0.000	0.000
116	A	292	ALA	0	0.078	0.051	13.105	0.823	0.823	0.000	0.000	0.000	0.000
117	A	293	ARG	1	0.906	0.946	5.283	38.107	38.107	0.000	0.000	0.000	0.000
118	A	294	LYS	1	0.877	0.940	10.607	23.525	23.525	0.000	0.000	0.000	0.000
119	A	295	ALA	0	0.018	0.015	12.626	0.775	0.775	0.000	0.000	0.000	0.000
120	A	296	SER	0	-0.036	-0.025	13.061	0.690	0.690	0.000	0.000	0.000	0.000
121	A	297	GLY	0	0.001	0.009	14.723	0.756	0.756	0.000	0.000	0.000	0.000
122	A	298	LEU	0	-0.046	-0.015	11.238	0.422	0.422	0.000	0.000	0.000	0.000
123	A	299	SER	0	-0.032	-0.010	11.253	-0.211	-0.211	0.000	0.000	0.000	0.000
124	A	300	PHE	0	-0.009	-0.033	6.557	-1.240	-1.240	0.000	0.000	0.000	0.000
125	A	301	GLU	-1	-0.895	-0.925	7.580	-20.764	-20.764	0.000	0.000	0.000	0.000
126	A	302	GLY	0	0.044	0.015	4.303	-2.688	-2.657	-0.001	-0.011	-0.019	0.000
127	A	303	ASP	-1	-0.938	-0.970	2.339	-45.364	-44.163	1.792	-1.272	-1.721	-0.005
128	A	304	PRO	0	-0.026	-0.026	2.378	-9.737	-8.105	2.645	-1.845	-2.431	-0.023
129	A	305	PRO	0	-0.010	0.029	2.493	-16.721	-13.630	1.808	-1.771	-3.127	-0.020
130	A	306	THR	0	-0.060	-0.048	2.118	11.317	13.483	1.876	-1.138	-2.904	0.004
131	A	307	PHE	0	0.075	0.021	4.527	0.565	0.676	-0.001	-0.010	-0.099	0.000
132	A	308	HIS	0	-0.015	-0.005	2.569	10.290	11.433	0.150	-0.427	-0.865	0.000
133	A	309	GLU	-1	-0.774	-0.884	1.921	-114.233	-111.019	10.431	-6.702	-6.944	-0.090
134	A	310	LEU	0	-0.019	-0.006	5.245	5.109	5.157	-0.001	-0.002	-0.044	0.000
135	A	311	ARG	1	0.853	0.937	7.405	28.894	28.894	0.000	0.000	0.000	0.000
136	A	312	SER	0	0.001	-0.015	5.981	3.320	3.320	0.000	0.000	0.000	0.000
137	A	313	LEU	0	-0.094	-0.033	8.710	2.488	2.488	0.000	0.000	0.000	0.000
138	A	314	SER	0	0.014	0.002	11.025	2.051	2.051	0.000	0.000	0.000	0.000
139	A	315	ALA	0	0.033	0.018	12.040	1.542	1.542	0.000	0.000	0.000	0.000
140	A	316	ARG	1	0.893	0.949	8.710	29.808	29.808	0.000	0.000	0.000	0.000
141	A	317	LEU	0	-0.027	-0.014	14.679	1.222	1.222	0.000	0.000	0.000	0.000
142	A	318	TYR	0	0.038	-0.001	16.482	1.212	1.212	0.000	0.000	0.000	0.000
143	A	319	GLU	-1	-0.854	-0.891	17.185	-16.266	-16.266	0.000	0.000	0.000	0.000
144	A	320	LYS	1	0.742	0.845	17.224	17.474	17.474	0.000	0.000	0.000	0.000
145	A	321	GLN	0	-0.024	-0.005	20.859	0.172	0.172	0.000	0.000	0.000	0.000
146	A	322	ILE	0	-0.024	0.002	21.986	0.569	0.569	0.000	0.000	0.000	0.000
147	A	323	SER	0	0.048	0.009	21.828	0.463	0.463	0.000	0.000	0.000	0.000
148	A	324	ASP	-1	-0.884	-0.942	19.268	-14.604	-14.604	0.000	0.000	0.000	0.000
149	A	325	LYS	1	0.914	0.955	19.388	11.735	11.735	0.000	0.000	0.000	0.000
150	A	326	PHE	0	0.040	0.018	19.818	-0.333	-0.333	0.000	0.000	0.000	0.000
151	A	327	ALA	0	0.031	0.018	15.932	-0.438	-0.438	0.000	0.000	0.000	0.000
152	A	328	GLN	0	-0.014	-0.012	14.420	-1.142	-1.142	0.000	0.000	0.000	0.000
153	A	329	HIS	0	0.052	0.041	17.422	-0.122	-0.122	0.000	0.000	0.000	0.000
154	A	330	LEU	0	-0.015	0.012	16.863	-0.110	-0.110	0.000	0.000	0.000	0.000
155	A	331	LEU	0	-0.044	-0.036	11.489	-0.778	-0.778	0.000	0.000	0.000	0.000
156	A	332	GLY	0	0.011	0.032	14.435	-1.017	-1.017	0.000	0.000	0.000	0.000
157	A	333	HIS	0	-0.077	-0.042	11.795	-0.988	-0.988	0.000	0.000	0.000	0.000
158	A	342	PHE	0	0.022	0.014	28.123	-0.129	-0.129	0.000	0.000	0.000	0.000
159	A	343	ARG	1	0.840	0.928	29.991	10.175	10.175	0.000	0.000	0.000	0.000
160	A	344	ASP	-1	-0.870	-0.938	30.814	-9.564	-9.564	0.000	0.000	0.000	0.000
161	A	345	ASP	-1	-0.868	-0.948	30.607	-9.907	-9.907	0.000	0.000	0.000	0.000
162	A	346	ARG	1	0.923	0.966	33.426	8.435	8.435	0.000	0.000	0.000	0.000
163	A	347	GLY	0	-0.010	-0.015	33.982	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	348	ARG	1	0.894	0.959	27.333	10.457	10.457	0.000	0.000	0.000	0.000
165	A	349	GLU	-1	-0.841	-0.917	29.200	-9.997	-9.997	0.000	0.000	0.000	0.000
166	A	350	TRP	0	-0.115	-0.068	23.512	-0.657	-0.657	0.000	0.000	0.000	0.000
167	A	351	ASP	-1	-0.848	-0.924	23.553	-12.211	-12.211	0.000	0.000	0.000	0.000
168	A	352	LYS	1	0.915	0.951	24.979	9.787	9.787	0.000	0.000	0.000	0.000
169	A	353	ILE	0	-0.022	0.009	21.592	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	354	GLU	-1	-0.939	-0.984	24.968	-9.847	-9.847	0.000	0.000	0.000	0.000
171	A	355	ILE	0	-0.009	-0.006	25.619	-0.472	-0.472	0.000	0.000	0.000	0.000

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