FMO DATABASE

FMODB ID: G5791

Calculation Name: 1AVO-B-Xray372

Preferred Name: Proteasome activator complex subunit 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1AVO

Chain ID: B

ChEMBL ID: CHEMBL4295804

UniProt ID: Q06323

Base Structure: X-ray

Registration Date: 2023-09-23

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	140
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1190553.729971
FMO2-HF: Nuclear repulsion	1133867.209017
FMO2-HF: Total energy	-56686.520954
FMO2-MP2: Total energy	-56853.116002

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(B:103:ALA)

Summations of interaction energy for fragment #1(B:103:ALA)

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.
0.174	2.343	0.008	-1.005	-1.172	0.003

Interaction energy analysis for fragmet #1(B:103:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.024

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	B	105	ASN	0	0.011	0.013	3.593	-0.585	1.526	0.009	-1.000	-1.120	0.003
4	B	106	CYS	0	0.007	-0.001	5.303	0.294	0.352	-0.001	-0.005	-0.052	0.000
5	B	107	ASN	0	0.014	0.001	8.752	-0.109	-0.109	0.000	0.000	0.000	0.000
6	B	108	GLU	-1	-0.764	-0.876	10.251	-0.877	-0.877	0.000	0.000	0.000	0.000
7	B	109	LYS	1	0.830	0.895	12.687	0.956	0.956	0.000	0.000	0.000	0.000
8	B	110	ILE	0	0.023	0.036	15.218	0.066	0.066	0.000	0.000	0.000	0.000
9	B	111	VAL	0	0.005	0.000	11.853	0.065	0.065	0.000	0.000	0.000	0.000
10	B	112	VAL	0	-0.016	-0.020	15.306	0.064	0.064	0.000	0.000	0.000	0.000
11	B	113	LEU	0	-0.026	-0.004	17.938	0.047	0.047	0.000	0.000	0.000	0.000
12	B	114	LEU	0	0.034	0.020	16.326	0.036	0.036	0.000	0.000	0.000	0.000
13	B	115	GLN	0	-0.045	-0.021	17.514	0.028	0.028	0.000	0.000	0.000	0.000
14	B	116	ARG	1	0.925	0.967	20.277	0.221	0.221	0.000	0.000	0.000	0.000
15	B	117	LEU	0	0.023	0.014	22.909	0.015	0.015	0.000	0.000	0.000	0.000
16	B	118	LYS	1	0.919	0.953	17.932	0.234	0.234	0.000	0.000	0.000	0.000
17	B	119	PRO	0	-0.006	-0.003	23.806	0.012	0.012	0.000	0.000	0.000	0.000
18	B	120	GLU	-1	-0.856	-0.922	26.963	-0.112	-0.112	0.000	0.000	0.000	0.000
19	B	121	ILE	0	-0.012	-0.007	24.902	0.008	0.008	0.000	0.000	0.000	0.000
20	B	122	LYS	1	0.753	0.856	27.922	0.086	0.086	0.000	0.000	0.000	0.000
21	B	123	ASP	-1	-0.829	-0.903	29.628	-0.080	-0.080	0.000	0.000	0.000	0.000
22	B	124	VAL	0	-0.020	-0.010	31.759	0.007	0.007	0.000	0.000	0.000	0.000
23	B	125	ILE	0	0.010	0.015	31.172	0.006	0.006	0.000	0.000	0.000	0.000
24	B	126	GLU	-1	-0.818	-0.892	32.526	-0.061	-0.061	0.000	0.000	0.000	0.000
25	B	127	GLN	0	-0.029	-0.022	35.367	0.009	0.009	0.000	0.000	0.000	0.000
26	B	128	LEU	0	-0.013	0.008	37.066	0.004	0.004	0.000	0.000	0.000	0.000
27	B	129	ASN	0	-0.010	-0.006	36.525	0.007	0.007	0.000	0.000	0.000	0.000
28	B	130	LEU	0	0.004	0.019	39.018	0.005	0.005	0.000	0.000	0.000	0.000
29	B	131	VAL	0	-0.028	-0.014	41.787	0.004	0.004	0.000	0.000	0.000	0.000
30	B	132	THR	0	0.007	-0.032	41.639	0.002	0.002	0.000	0.000	0.000	0.000
31	B	133	THR	0	-0.007	-0.021	42.683	0.003	0.003	0.000	0.000	0.000	0.000
32	B	134	TRP	0	-0.100	-0.061	45.276	0.002	0.002	0.000	0.000	0.000	0.000
33	B	135	LEU	0	0.003	-0.007	47.343	0.002	0.002	0.000	0.000	0.000	0.000
34	B	136	GLN	0	0.020	0.006	46.187	0.002	0.002	0.000	0.000	0.000	0.000
35	B	137	LEU	0	-0.037	-0.008	48.520	0.002	0.002	0.000	0.000	0.000	0.000
36	B	138	GLN	0	-0.033	-0.021	51.452	0.000	0.000	0.000	0.000	0.000	0.000
37	B	139	ILE	0	0.021	0.043	51.046	0.000	0.000	0.000	0.000	0.000	0.000
38	B	140	PRO	0	-0.046	-0.005	54.860	0.001	0.001	0.000	0.000	0.000	0.000
39	B	141	ARG	1	0.860	0.905	58.486	0.018	0.018	0.000	0.000	0.000	0.000
40	B	142	ILE	0	0.066	0.030	57.955	0.000	0.000	0.000	0.000	0.000	0.000
41	B	143	GLU	-1	-0.840	-0.901	61.456	-0.018	-0.018	0.000	0.000	0.000	0.000
42	B	144	ASP	-1	-0.899	-0.934	64.435	-0.019	-0.019	0.000	0.000	0.000	0.000
43	B	145	GLY	0	0.030	0.017	66.578	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	146	ASN	0	-0.086	-0.050	65.327	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	147	ASN	0	0.097	0.036	61.139	0.000	0.000	0.000	0.000	0.000	0.000
46	B	148	PHE	0	0.008	0.013	60.128	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	149	GLY	0	0.034	0.008	58.629	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	150	VAL	0	0.027	0.019	56.568	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	151	ALA	0	0.056	0.040	55.383	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	152	VAL	0	-0.044	-0.019	54.418	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	153	GLN	0	-0.045	-0.056	52.332	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	154	GLU	-1	-0.903	-0.958	50.798	-0.033	-0.033	0.000	0.000	0.000	0.000
53	B	155	LYS	1	0.797	0.879	49.865	0.042	0.042	0.000	0.000	0.000	0.000
54	B	156	VAL	0	-0.007	-0.011	47.636	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	157	PHE	0	0.038	0.010	45.188	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	158	GLU	-1	-0.786	-0.865	45.327	-0.046	-0.046	0.000	0.000	0.000	0.000
57	B	159	LEU	0	-0.012	0.018	42.907	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	160	MET	0	-0.017	0.007	41.981	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	161	THR	0	0.031	0.010	40.532	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	162	SER	0	-0.046	-0.026	39.675	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	163	LEU	0	-0.054	-0.029	37.778	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	164	HIS	0	0.020	0.008	35.000	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	165	THR	0	-0.041	-0.034	34.732	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	166	LYS	1	0.776	0.882	33.284	0.091	0.091	0.000	0.000	0.000	0.000
65	B	167	LEU	0	-0.008	-0.011	31.638	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	168	GLU	-1	-0.893	-0.939	30.184	-0.071	-0.071	0.000	0.000	0.000	0.000
67	B	169	GLY	0	0.018	0.013	28.772	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	170	PHE	0	0.047	0.011	26.467	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	171	HIS	0	0.009	0.005	24.647	-0.022	-0.022	0.000	0.000	0.000	0.000
70	B	172	THR	0	-0.088	-0.047	23.121	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	173	GLN	0	-0.008	-0.020	22.164	0.005	0.005	0.000	0.000	0.000	0.000
72	B	174	ILE	0	0.059	0.035	18.554	-0.019	-0.019	0.000	0.000	0.000	0.000
73	B	175	SER	0	-0.027	-0.025	17.785	-0.035	-0.035	0.000	0.000	0.000	0.000
74	B	176	LYS	1	0.810	0.901	17.404	0.165	0.165	0.000	0.000	0.000	0.000
75	B	177	TYR	0	0.024	0.000	13.905	-0.033	-0.033	0.000	0.000	0.000	0.000
76	B	178	PHE	0	-0.023	-0.021	11.881	-0.050	-0.050	0.000	0.000	0.000	0.000
77	B	179	SER	0	-0.007	0.006	12.811	-0.018	-0.018	0.000	0.000	0.000	0.000
78	B	180	GLU	-1	-0.819	-0.897	14.537	-0.191	-0.191	0.000	0.000	0.000	0.000
79	B	181	ARG	1	0.844	0.894	8.710	1.089	1.089	0.000	0.000	0.000	0.000
80	B	182	GLY	0	0.023	0.014	9.914	-0.082	-0.082	0.000	0.000	0.000	0.000
81	B	183	ASP	-1	-0.830	-0.886	10.838	-0.075	-0.075	0.000	0.000	0.000	0.000
82	B	184	ALA	0	0.024	0.012	13.279	0.029	0.029	0.000	0.000	0.000	0.000
83	B	185	VAL	0	0.011	-0.002	6.747	-0.014	-0.014	0.000	0.000	0.000	0.000
84	B	186	THR	0	-0.055	-0.041	9.458	0.118	0.118	0.000	0.000	0.000	0.000
85	B	187	LYS	1	0.800	0.876	10.466	0.198	0.198	0.000	0.000	0.000	0.000
86	B	188	ALA	0	0.015	0.000	10.793	0.041	0.041	0.000	0.000	0.000	0.000
87	B	189	ALA	0	-0.047	-0.020	7.978	0.026	0.026	0.000	0.000	0.000	0.000
88	B	190	LYS	1	0.923	0.963	9.966	-0.075	-0.075	0.000	0.000	0.000	0.000
89	B	191	GLN	0	-0.049	-0.024	13.103	0.019	0.019	0.000	0.000	0.000	0.000
90	B	192	PRO	0	0.050	0.047	12.484	-0.050	-0.050	0.000	0.000	0.000	0.000
91	B	193	HIS	0	0.030	0.009	14.283	-0.055	-0.055	0.000	0.000	0.000	0.000
92	B	194	VAL	0	-0.015	0.005	17.212	-0.007	-0.007	0.000	0.000	0.000	0.000
93	B	195	GLY	0	0.014	0.000	16.773	-0.039	-0.039	0.000	0.000	0.000	0.000
94	B	196	ASP	-1	-0.846	-0.929	17.592	-0.221	-0.221	0.000	0.000	0.000	0.000
95	B	197	TYR	0	0.002	-0.006	14.586	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	198	ARG	1	0.848	0.913	10.900	0.329	0.329	0.000	0.000	0.000	0.000
97	B	199	GLN	0	-0.015	-0.016	14.352	-0.096	-0.096	0.000	0.000	0.000	0.000
98	B	200	LEU	0	0.009	0.013	16.467	-0.018	-0.018	0.000	0.000	0.000	0.000
99	B	201	VAL	0	-0.014	-0.007	10.893	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	202	HIS	0	0.002	0.006	12.843	-0.056	-0.056	0.000	0.000	0.000	0.000
101	B	203	GLU	-1	-0.876	-0.933	16.327	-0.274	-0.274	0.000	0.000	0.000	0.000
102	B	204	LEU	0	-0.012	-0.006	15.790	0.026	0.026	0.000	0.000	0.000	0.000
103	B	205	ASP	-1	-0.744	-0.825	13.767	-0.774	-0.774	0.000	0.000	0.000	0.000
104	B	206	GLU	-1	-0.813	-0.896	16.902	-0.283	-0.283	0.000	0.000	0.000	0.000
105	B	207	ALA	0	-0.034	-0.011	20.540	0.031	0.031	0.000	0.000	0.000	0.000
106	B	208	GLU	-1	-0.793	-0.915	17.799	-0.257	-0.257	0.000	0.000	0.000	0.000
107	B	209	TYR	0	-0.069	-0.031	19.850	0.029	0.029	0.000	0.000	0.000	0.000
108	B	210	ARG	1	0.799	0.869	21.272	0.286	0.286	0.000	0.000	0.000	0.000
109	B	211	ASP	-1	-0.813	-0.904	23.493	-0.163	-0.163	0.000	0.000	0.000	0.000
110	B	212	ILE	0	0.003	0.001	19.653	0.018	0.018	0.000	0.000	0.000	0.000
111	B	213	ARG	1	0.908	0.959	24.230	0.198	0.198	0.000	0.000	0.000	0.000
112	B	214	LEU	0	-0.014	-0.003	27.115	0.016	0.016	0.000	0.000	0.000	0.000
113	B	215	MET	0	0.015	0.018	23.250	0.017	0.017	0.000	0.000	0.000	0.000
114	B	216	VAL	0	0.013	0.003	26.762	0.012	0.012	0.000	0.000	0.000	0.000
115	B	217	MET	0	-0.072	-0.028	29.453	0.014	0.014	0.000	0.000	0.000	0.000
116	B	218	GLU	-1	-0.763	-0.879	31.829	-0.094	-0.094	0.000	0.000	0.000	0.000
117	B	219	ILE	0	0.026	0.027	28.995	0.009	0.009	0.000	0.000	0.000	0.000
118	B	220	ARG	1	0.865	0.931	33.153	0.116	0.116	0.000	0.000	0.000	0.000
119	B	221	ASN	0	-0.034	-0.026	35.573	0.007	0.007	0.000	0.000	0.000	0.000
120	B	222	ALA	0	0.027	0.021	36.017	0.006	0.006	0.000	0.000	0.000	0.000
121	B	223	TYR	0	0.008	0.002	33.496	0.009	0.009	0.000	0.000	0.000	0.000
122	B	224	ALA	0	-0.032	-0.010	38.938	0.005	0.005	0.000	0.000	0.000	0.000
123	B	225	VAL	0	0.005	-0.011	41.269	0.004	0.004	0.000	0.000	0.000	0.000
124	B	226	LEU	0	0.029	0.023	40.525	0.004	0.004	0.000	0.000	0.000	0.000
125	B	227	TYR	0	0.021	0.005	43.229	0.004	0.004	0.000	0.000	0.000	0.000
126	B	228	ASP	-1	-0.825	-0.899	45.120	-0.054	-0.054	0.000	0.000	0.000	0.000
127	B	229	ILE	0	0.012	0.007	46.399	0.003	0.003	0.000	0.000	0.000	0.000
128	B	230	ILE	0	0.019	0.015	46.366	0.003	0.003	0.000	0.000	0.000	0.000
129	B	231	LEU	0	-0.022	-0.024	48.351	0.003	0.003	0.000	0.000	0.000	0.000
130	B	232	LYS	1	0.768	0.876	49.986	0.057	0.057	0.000	0.000	0.000	0.000
131	B	233	ASN	0	-0.020	-0.014	51.797	0.003	0.003	0.000	0.000	0.000	0.000
132	B	234	PHE	0	-0.008	0.002	51.100	0.002	0.002	0.000	0.000	0.000	0.000
133	B	235	GLU	-1	-0.828	-0.896	54.162	-0.030	-0.030	0.000	0.000	0.000	0.000
134	B	236	LYS	1	0.862	0.902	57.519	0.031	0.031	0.000	0.000	0.000	0.000
135	B	237	LEU	0	-0.006	0.006	50.696	0.001	0.001	0.000	0.000	0.000	0.000
136	B	238	LYS	1	0.912	0.976	52.755	0.034	0.034	0.000	0.000	0.000	0.000
137	B	239	LYS	1	0.909	0.961	56.054	0.029	0.029	0.000	0.000	0.000	0.000
138	B	240	PRO	0	0.028	0.031	57.550	0.001	0.001	0.000	0.000	0.000	0.000
139	B	241	ARG	1	0.784	0.869	59.640	0.023	0.023	0.000	0.000	0.000	0.000
140	B	242	GLY	0	-0.021	-0.007	62.874	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:103:ALA)