FMO DATABASE

FMODB ID: 39RVL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1833897.393093
FMO2-HF: Nuclear repulsion	1765439.968135
FMO2-HF: Total energy	-68457.424958
FMO2-MP2: Total energy	-68655.921819

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.
-74.447	-72.509	37.337	-18.775	-20.502	-0.169

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 : 0.893

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	0.930	0.960	2.917	16.622	19.373	0.227	-1.510	-1.469	-0.004
4	A	180	LEU	0	0.036	0.016	5.759	-0.440	-0.440	0.000	0.000	0.000	0.000
5	A	181	THR	0	-0.072	-0.072	8.079	1.427	1.427	0.000	0.000	0.000	0.000
6	A	182	ALA	0	0.090	0.030	11.905	-0.458	-0.458	0.000	0.000	0.000	0.000
7	A	183	ASP	-1	-0.754	-0.874	15.103	-16.167	-16.167	0.000	0.000	0.000	0.000
8	A	184	GLU	-1	-0.793	-0.876	9.718	-26.979	-26.979	0.000	0.000	0.000	0.000
9	A	185	TYR	0	0.032	0.000	12.107	-0.553	-0.553	0.000	0.000	0.000	0.000
10	A	186	LEU	0	0.034	0.015	13.279	0.409	0.409	0.000	0.000	0.000	0.000
11	A	187	LYS	1	0.849	0.929	14.672	17.134	17.134	0.000	0.000	0.000	0.000
12	A	188	ILE	0	-0.027	-0.010	9.866	0.239	0.239	0.000	0.000	0.000	0.000
13	A	189	TYR	0	-0.044	-0.048	14.183	0.664	0.664	0.000	0.000	0.000	0.000
14	A	190	GLN	0	0.015	0.012	16.848	0.596	0.596	0.000	0.000	0.000	0.000
15	A	191	ALA	0	0.036	0.007	15.887	0.632	0.632	0.000	0.000	0.000	0.000
16	A	192	ALA	0	-0.074	-0.041	16.536	0.254	0.254	0.000	0.000	0.000	0.000
17	A	193	GLU	-1	-0.816	-0.866	18.160	-12.573	-12.573	0.000	0.000	0.000	0.000
18	A	194	SER	0	-0.028	0.003	20.214	0.552	0.552	0.000	0.000	0.000	0.000
19	A	195	SER	0	-0.080	-0.052	17.888	-1.034	-1.034	0.000	0.000	0.000	0.000
20	A	196	PRO	0	-0.013	-0.004	18.757	0.512	0.512	0.000	0.000	0.000	0.000
21	A	197	CYS	0	0.054	0.038	20.255	-0.736	-0.736	0.000	0.000	0.000	0.000
22	A	198	TRP	0	0.074	0.043	15.536	-0.798	-0.798	0.000	0.000	0.000	0.000
23	A	199	LEU	0	-0.055	-0.028	13.455	-0.841	-0.841	0.000	0.000	0.000	0.000
24	A	200	ARG	1	0.802	0.857	16.083	13.401	13.401	0.000	0.000	0.000	0.000
25	A	201	LEU	0	0.052	0.029	17.828	-0.423	-0.423	0.000	0.000	0.000	0.000
26	A	202	ALA	0	0.031	0.008	14.772	-0.217	-0.217	0.000	0.000	0.000	0.000
27	A	203	MET	0	-0.082	-0.045	12.461	-1.193	-1.193	0.000	0.000	0.000	0.000
28	A	204	GLU	-1	-0.737	-0.812	14.171	-15.244	-15.244	0.000	0.000	0.000	0.000
29	A	205	LEU	0	0.056	0.026	16.591	-0.158	-0.158	0.000	0.000	0.000	0.000
30	A	206	ALA	0	-0.008	0.006	11.039	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	207	VAL	0	-0.018	-0.015	11.944	-0.604	-0.604	0.000	0.000	0.000	0.000
32	A	208	VAL	0	0.019	0.033	13.778	0.279	0.279	0.000	0.000	0.000	0.000
33	A	209	THR	0	0.011	-0.001	15.745	0.587	0.587	0.000	0.000	0.000	0.000
34	A	210	GLY	0	0.059	0.044	12.327	0.234	0.234	0.000	0.000	0.000	0.000
35	A	211	GLN	0	-0.005	-0.002	12.106	-1.500	-1.500	0.000	0.000	0.000	0.000
36	A	212	ARG	1	0.829	0.895	9.487	20.586	20.586	0.000	0.000	0.000	0.000
37	A	213	VAL	0	0.017	0.001	8.268	1.698	1.698	0.000	0.000	0.000	0.000
38	A	214	GLY	0	0.008	0.023	10.858	1.172	1.172	0.000	0.000	0.000	0.000
39	A	215	ASP	-1	-0.715	-0.857	13.073	-19.424	-19.424	0.000	0.000	0.000	0.000
40	A	216	LEU	0	-0.016	-0.021	11.925	0.873	0.873	0.000	0.000	0.000	0.000
41	A	217	CYS	0	-0.132	-0.060	14.534	0.429	0.429	0.000	0.000	0.000	0.000
42	A	218	GLU	-1	-0.884	-0.943	17.313	-14.012	-14.012	0.000	0.000	0.000	0.000
43	A	219	MET	0	-0.062	0.006	17.022	0.697	0.697	0.000	0.000	0.000	0.000
44	A	220	LYS	1	0.837	0.912	20.915	12.635	12.635	0.000	0.000	0.000	0.000
45	A	221	TRP	0	0.021	0.005	24.590	0.115	0.115	0.000	0.000	0.000	0.000
46	A	222	SER	0	-0.028	-0.031	27.509	0.110	0.110	0.000	0.000	0.000	0.000
47	A	223	ASP	-1	-0.817	-0.878	23.790	-12.473	-12.473	0.000	0.000	0.000	0.000
48	A	224	ILE	0	-0.048	-0.030	25.033	-0.215	-0.215	0.000	0.000	0.000	0.000
49	A	225	VAL	0	-0.002	-0.008	27.967	0.415	0.415	0.000	0.000	0.000	0.000
50	A	226	ASP	-1	-0.860	-0.931	30.400	-9.415	-9.415	0.000	0.000	0.000	0.000
51	A	227	GLY	0	0.024	0.020	30.471	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	228	TYR	0	-0.039	-0.028	26.329	-0.121	-0.121	0.000	0.000	0.000	0.000
53	A	229	LEU	0	0.018	0.009	20.694	0.225	0.225	0.000	0.000	0.000	0.000
54	A	230	TYR	0	-0.037	-0.014	23.711	-0.232	-0.232	0.000	0.000	0.000	0.000
55	A	231	VAL	0	0.002	-0.009	17.634	-0.206	-0.206	0.000	0.000	0.000	0.000
56	A	232	GLU	-1	-0.808	-0.891	20.692	-12.312	-12.312	0.000	0.000	0.000	0.000
57	A	233	GLN	0	-0.023	-0.021	15.462	-0.884	-0.884	0.000	0.000	0.000	0.000
58	A	234	SER	0	0.049	-0.007	15.131	0.413	0.413	0.000	0.000	0.000	0.000
59	A	235	LYS	1	0.869	0.940	10.912	21.179	21.179	0.000	0.000	0.000	0.000
60	A	236	THR	0	-0.062	-0.046	14.167	-0.444	-0.444	0.000	0.000	0.000	0.000
61	A	237	GLY	0	0.057	0.049	16.900	0.581	0.581	0.000	0.000	0.000	0.000
62	A	238	VAL	0	-0.021	-0.003	18.142	0.740	0.740	0.000	0.000	0.000	0.000
63	A	239	LYS	1	0.843	0.927	20.128	11.937	11.937	0.000	0.000	0.000	0.000
64	A	240	ILE	0	-0.010	0.010	18.087	0.325	0.325	0.000	0.000	0.000	0.000
65	A	241	ALA	0	0.001	0.008	22.498	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	242	ILE	0	0.009	-0.008	18.830	0.041	0.041	0.000	0.000	0.000	0.000
67	A	243	PRO	0	0.021	0.024	23.112	0.233	0.233	0.000	0.000	0.000	0.000
68	A	244	THR	0	-0.017	-0.063	24.488	-0.305	-0.305	0.000	0.000	0.000	0.000
69	A	245	ALA	0	-0.002	0.001	25.807	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	246	LEU	0	0.000	0.018	20.481	0.070	0.070	0.000	0.000	0.000	0.000
71	A	247	HIS	0	0.040	0.022	22.653	0.246	0.246	0.000	0.000	0.000	0.000
72	A	248	ILE	0	-0.038	0.006	16.901	-0.437	-0.437	0.000	0.000	0.000	0.000
73	A	249	ASP	-1	-0.799	-0.910	20.361	-12.690	-12.690	0.000	0.000	0.000	0.000
74	A	250	ALA	0	-0.065	-0.035	19.260	0.187	0.187	0.000	0.000	0.000	0.000
75	A	251	LEU	0	-0.094	-0.051	15.657	-0.626	-0.626	0.000	0.000	0.000	0.000
76	A	252	GLY	0	0.017	0.021	20.390	0.116	0.116	0.000	0.000	0.000	0.000
77	A	253	ILE	0	-0.050	-0.004	17.430	0.174	0.174	0.000	0.000	0.000	0.000
78	A	254	SER	0	0.032	-0.006	21.587	0.073	0.073	0.000	0.000	0.000	0.000
79	A	255	MET	0	-0.036	0.004	21.300	-0.144	-0.144	0.000	0.000	0.000	0.000
80	A	256	LYS	1	0.866	0.917	22.803	10.322	10.322	0.000	0.000	0.000	0.000
81	A	257	GLU	-1	-0.862	-0.931	25.423	-10.668	-10.668	0.000	0.000	0.000	0.000
82	A	258	THR	0	-0.059	-0.057	19.703	0.002	0.002	0.000	0.000	0.000	0.000
83	A	259	LEU	0	0.000	0.005	22.792	-0.118	-0.118	0.000	0.000	0.000	0.000
84	A	260	ASP	-1	-0.763	-0.861	24.738	-10.295	-10.295	0.000	0.000	0.000	0.000
85	A	261	LYS	1	0.882	0.919	22.770	13.467	13.467	0.000	0.000	0.000	0.000
86	A	262	CYS	0	-0.077	-0.033	22.063	-0.269	-0.269	0.000	0.000	0.000	0.000
87	A	263	LYS	1	0.825	0.923	24.704	10.741	10.741	0.000	0.000	0.000	0.000
88	A	264	GLU	-1	-0.956	-0.972	28.129	-9.726	-9.726	0.000	0.000	0.000	0.000
89	A	265	ILE	0	-0.052	-0.031	25.927	0.120	0.120	0.000	0.000	0.000	0.000
90	A	266	LEU	0	-0.088	-0.035	21.873	-0.251	-0.251	0.000	0.000	0.000	0.000
91	A	267	GLY	0	0.018	0.010	26.389	0.274	0.274	0.000	0.000	0.000	0.000
92	A	268	GLY	0	-0.008	-0.003	26.685	0.377	0.377	0.000	0.000	0.000	0.000
93	A	269	GLU	-1	-0.826	-0.912	27.577	-10.589	-10.589	0.000	0.000	0.000	0.000
94	A	270	THR	0	0.006	-0.024	21.881	0.166	0.166	0.000	0.000	0.000	0.000
95	A	271	ILE	0	-0.040	-0.015	21.175	0.212	0.212	0.000	0.000	0.000	0.000
96	A	272	ILE	0	0.011	0.005	17.098	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	273	ALA	0	0.002	0.013	20.322	0.020	0.020	0.000	0.000	0.000	0.000
98	A	274	SER	0	-0.030	-0.068	22.487	-0.143	-0.143	0.000	0.000	0.000	0.000
99	A	275	THR	0	0.027	-0.005	23.653	0.129	0.129	0.000	0.000	0.000	0.000
100	A	276	ARG	1	0.821	0.901	26.534	11.197	11.197	0.000	0.000	0.000	0.000
101	A	277	ARG	1	0.912	0.966	27.065	10.514	10.514	0.000	0.000	0.000	0.000
102	A	278	GLU	-1	-0.811	-0.839	24.922	-11.936	-11.936	0.000	0.000	0.000	0.000
103	A	279	PRO	0	0.083	0.039	22.268	-0.432	-0.432	0.000	0.000	0.000	0.000
104	A	280	LEU	0	-0.016	0.003	18.047	-0.160	-0.160	0.000	0.000	0.000	0.000
105	A	281	SER	0	0.056	0.017	16.399	-0.411	-0.411	0.000	0.000	0.000	0.000
106	A	282	SER	0	0.065	0.005	10.827	-0.180	-0.180	0.000	0.000	0.000	0.000
107	A	283	GLY	0	-0.005	0.015	11.452	-2.096	-2.096	0.000	0.000	0.000	0.000
108	A	284	THR	0	-0.012	-0.018	12.611	-0.632	-0.632	0.000	0.000	0.000	0.000
109	A	285	VAL	0	0.056	0.032	11.738	0.019	0.019	0.000	0.000	0.000	0.000
110	A	286	SER	0	-0.005	-0.017	8.609	-1.703	-1.703	0.000	0.000	0.000	0.000
111	A	287	ARG	1	0.884	0.952	9.774	18.659	18.659	0.000	0.000	0.000	0.000
112	A	288	TYR	0	0.034	-0.006	12.084	0.648	0.648	0.000	0.000	0.000	0.000
113	A	289	PHE	0	0.065	0.043	6.921	0.391	0.391	0.000	0.000	0.000	0.000
114	A	290	MET	0	-0.044	-0.009	8.370	0.761	0.761	0.000	0.000	0.000	0.000
115	A	291	ARG	1	0.902	0.954	9.572	18.389	18.389	0.000	0.000	0.000	0.000
116	A	292	ALA	0	0.091	0.049	13.268	0.564	0.564	0.000	0.000	0.000	0.000
117	A	293	ARG	1	0.886	0.934	4.521	38.907	38.972	-0.001	-0.002	-0.062	0.000
118	A	294	LYS	1	0.874	0.941	10.719	22.466	22.466	0.000	0.000	0.000	0.000
119	A	295	ALA	0	0.019	0.007	12.675	0.695	0.695	0.000	0.000	0.000	0.000
120	A	296	SER	0	-0.022	-0.024	12.784	0.604	0.604	0.000	0.000	0.000	0.000
121	A	297	GLY	0	-0.011	0.004	15.061	0.559	0.559	0.000	0.000	0.000	0.000
122	A	298	LEU	0	-0.042	-0.012	11.118	0.309	0.309	0.000	0.000	0.000	0.000
123	A	299	SER	0	-0.040	-0.018	11.029	0.031	0.031	0.000	0.000	0.000	0.000
124	A	300	PHE	0	-0.025	-0.032	6.705	-0.916	-0.916	0.000	0.000	0.000	0.000
125	A	301	GLU	-1	-0.859	-0.919	7.351	-22.200	-22.200	0.000	0.000	0.000	0.000
126	A	302	GLY	0	0.018	0.006	4.350	-4.369	-4.345	-0.001	-0.011	-0.012	0.000
127	A	303	ASP	-1	-0.942	-0.970	2.185	-44.036	-43.502	3.195	-1.711	-2.017	-0.006
128	A	304	PRO	0	-0.005	-0.010	2.425	-10.059	-8.348	2.048	-1.617	-2.142	-0.022
129	A	305	PRO	0	-0.007	0.031	2.637	-13.323	-10.297	0.791	-1.468	-2.350	-0.014
130	A	306	THR	0	-0.081	-0.072	2.206	11.777	14.391	1.679	-1.389	-2.905	0.000
131	A	307	PHE	0	0.067	0.014	4.395	0.085	0.179	-0.001	-0.007	-0.086	0.000
132	A	308	HIS	0	-0.015	-0.011	2.480	10.539	12.014	0.242	-0.641	-1.076	-0.001
133	A	309	GLU	-1	-0.744	-0.816	1.741	-124.291	-134.707	29.159	-10.414	-8.329	-0.122
134	A	310	LEU	0	-0.002	0.010	5.008	5.303	5.363	-0.001	-0.005	-0.054	0.000
135	A	311	ARG	1	0.824	0.912	7.506	28.161	28.161	0.000	0.000	0.000	0.000
136	A	312	SER	0	0.006	-0.017	5.346	3.159	3.159	0.000	0.000	0.000	0.000
137	A	313	LEU	0	-0.085	-0.034	8.251	1.987	1.987	0.000	0.000	0.000	0.000
138	A	314	SER	0	0.006	-0.006	10.735	1.993	1.993	0.000	0.000	0.000	0.000
139	A	315	ALA	0	0.018	0.011	11.497	1.491	1.491	0.000	0.000	0.000	0.000
140	A	316	ARG	1	0.874	0.933	8.129	32.203	32.203	0.000	0.000	0.000	0.000
141	A	317	LEU	0	-0.034	-0.008	14.134	1.187	1.187	0.000	0.000	0.000	0.000
142	A	318	TYR	0	0.067	-0.006	16.160	1.133	1.133	0.000	0.000	0.000	0.000
143	A	319	GLU	-1	-0.851	-0.897	16.802	-16.835	-16.835	0.000	0.000	0.000	0.000
144	A	320	LYS	1	0.766	0.853	17.290	18.013	18.013	0.000	0.000	0.000	0.000
145	A	321	GLN	0	-0.096	-0.053	20.392	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	322	ILE	0	-0.015	0.001	21.707	0.543	0.543	0.000	0.000	0.000	0.000
147	A	323	SER	0	0.027	0.009	21.422	0.544	0.544	0.000	0.000	0.000	0.000
148	A	324	ASP	-1	-0.873	-0.938	18.743	-14.950	-14.950	0.000	0.000	0.000	0.000
149	A	325	LYS	1	0.867	0.929	19.254	11.800	11.800	0.000	0.000	0.000	0.000
150	A	326	PHE	0	0.038	0.017	19.344	-0.214	-0.214	0.000	0.000	0.000	0.000
151	A	327	ALA	0	0.017	0.010	15.864	-0.422	-0.422	0.000	0.000	0.000	0.000
152	A	328	GLN	0	-0.011	-0.016	14.944	-1.580	-1.580	0.000	0.000	0.000	0.000
153	A	329	HIS	0	0.036	0.021	17.400	-0.162	-0.162	0.000	0.000	0.000	0.000
154	A	330	LEU	0	0.009	0.020	16.608	-0.125	-0.125	0.000	0.000	0.000	0.000
155	A	331	LEU	0	-0.006	-0.008	11.089	-0.796	-0.796	0.000	0.000	0.000	0.000
156	A	332	GLY	0	-0.015	0.029	14.450	-0.940	-0.940	0.000	0.000	0.000	0.000
157	A	333	HIS	0	-0.040	-0.023	11.556	-1.342	-1.342	0.000	0.000	0.000	0.000
158	A	342	PHE	0	0.004	-0.008	27.002	-0.049	-0.049	0.000	0.000	0.000	0.000
159	A	343	ARG	1	0.846	0.933	29.771	10.131	10.131	0.000	0.000	0.000	0.000
160	A	344	ASP	-1	-0.868	-0.946	30.705	-9.503	-9.503	0.000	0.000	0.000	0.000
161	A	345	ASP	-1	-0.804	-0.888	30.274	-9.951	-9.951	0.000	0.000	0.000	0.000
162	A	346	ARG	1	0.877	0.943	33.230	8.452	8.452	0.000	0.000	0.000	0.000
163	A	347	GLY	0	0.024	0.002	33.888	0.080	0.080	0.000	0.000	0.000	0.000
164	A	348	ARG	1	0.765	0.887	26.613	10.764	10.764	0.000	0.000	0.000	0.000
165	A	349	GLU	-1	-0.855	-0.929	28.678	-10.269	-10.269	0.000	0.000	0.000	0.000
166	A	350	TRP	0	-0.071	-0.063	23.298	-0.770	-0.770	0.000	0.000	0.000	0.000
167	A	351	ASP	-1	-0.803	-0.890	23.559	-12.256	-12.256	0.000	0.000	0.000	0.000
168	A	352	LYS	1	0.845	0.940	25.464	10.287	10.287	0.000	0.000	0.000	0.000
169	A	353	ILE	0	-0.024	0.008	21.217	0.019	0.019	0.000	0.000	0.000	0.000
170	A	354	GLU	-1	-0.915	-0.962	24.694	-9.807	-9.807	0.000	0.000	0.000	0.000
171	A	355	ILE	0	0.000	-0.004	24.978	-0.519	-0.519	0.000	0.000	0.000	0.000

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