FMO DATABASE

FMODB ID: VQZ71

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1190673.059169
FMO2-HF: Nuclear repulsion	1133988.773607
FMO2-HF: Total energy	-56684.285562
FMO2-MP2: Total energy	-56850.990168

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.
-0.667	1.718	0.002	-1.158	-1.23	0.004

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 : 0.039 / q_NPA : 0.023

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	0.039	0.023	3.620	-1.189	1.196	0.002	-1.158	-1.230	0.004
4	B	106	CYS	0	-0.003	-0.010	5.521	0.322	0.322	0.000	0.000	0.000	0.000
5	B	107	ASN	0	-0.019	-0.006	8.968	-0.137	-0.137	0.000	0.000	0.000	0.000
6	B	108	GLU	-1	-0.867	-0.946	10.258	-0.888	-0.888	0.000	0.000	0.000	0.000
7	B	109	LYS	1	0.954	0.967	13.107	0.790	0.790	0.000	0.000	0.000	0.000
8	B	110	ILE	0	0.052	0.040	15.545	0.065	0.065	0.000	0.000	0.000	0.000
9	B	111	VAL	0	0.018	0.011	12.153	0.059	0.059	0.000	0.000	0.000	0.000
10	B	112	VAL	0	-0.005	-0.006	15.509	0.064	0.064	0.000	0.000	0.000	0.000
11	B	113	LEU	0	-0.017	-0.008	18.080	0.047	0.047	0.000	0.000	0.000	0.000
12	B	114	LEU	0	0.035	0.016	16.659	0.037	0.037	0.000	0.000	0.000	0.000
13	B	115	GLN	0	-0.062	-0.032	17.586	0.014	0.014	0.000	0.000	0.000	0.000
14	B	116	ARG	1	0.925	0.961	20.587	0.237	0.237	0.000	0.000	0.000	0.000
15	B	117	LEU	0	0.025	0.025	23.292	0.015	0.015	0.000	0.000	0.000	0.000
16	B	118	LYS	1	0.904	0.948	18.483	0.246	0.246	0.000	0.000	0.000	0.000
17	B	119	PRO	0	-0.020	-0.015	24.006	0.013	0.013	0.000	0.000	0.000	0.000
18	B	120	GLU	-1	-0.856	-0.921	27.112	-0.118	-0.118	0.000	0.000	0.000	0.000
19	B	121	ILE	0	-0.038	-0.016	25.520	0.009	0.009	0.000	0.000	0.000	0.000
20	B	122	LYS	1	0.938	0.964	28.112	0.091	0.091	0.000	0.000	0.000	0.000
21	B	123	ASP	-1	-0.876	-0.935	29.874	-0.092	-0.092	0.000	0.000	0.000	0.000
22	B	124	VAL	0	-0.043	-0.019	32.155	0.007	0.007	0.000	0.000	0.000	0.000
23	B	125	ILE	0	-0.025	-0.010	31.173	0.007	0.007	0.000	0.000	0.000	0.000
24	B	126	GLU	-1	-0.909	-0.954	33.159	-0.063	-0.063	0.000	0.000	0.000	0.000
25	B	127	GLN	0	-0.025	-0.013	35.949	0.010	0.010	0.000	0.000	0.000	0.000
26	B	128	LEU	0	-0.057	-0.018	36.983	0.004	0.004	0.000	0.000	0.000	0.000
27	B	129	ASN	0	0.062	0.021	36.498	0.003	0.003	0.000	0.000	0.000	0.000
28	B	130	LEU	0	-0.017	0.007	39.756	0.005	0.005	0.000	0.000	0.000	0.000
29	B	131	VAL	0	-0.023	-0.007	42.260	0.004	0.004	0.000	0.000	0.000	0.000
30	B	132	THR	0	0.052	0.018	41.991	0.003	0.003	0.000	0.000	0.000	0.000
31	B	133	THR	0	0.021	0.012	43.293	0.004	0.004	0.000	0.000	0.000	0.000
32	B	134	TRP	0	-0.075	-0.037	45.848	0.002	0.002	0.000	0.000	0.000	0.000
33	B	135	LEU	0	-0.015	-0.010	47.631	0.002	0.002	0.000	0.000	0.000	0.000
34	B	136	GLN	0	0.029	-0.003	45.813	0.001	0.001	0.000	0.000	0.000	0.000
35	B	137	LEU	0	-0.056	-0.022	49.235	0.002	0.002	0.000	0.000	0.000	0.000
36	B	138	GLN	0	-0.081	-0.046	51.830	0.002	0.002	0.000	0.000	0.000	0.000
37	B	139	ILE	0	-0.047	-0.002	51.519	0.001	0.001	0.000	0.000	0.000	0.000
38	B	140	PRO	0	-0.049	-0.005	55.280	0.001	0.001	0.000	0.000	0.000	0.000
39	B	141	ARG	1	0.931	0.964	58.979	0.020	0.020	0.000	0.000	0.000	0.000
40	B	142	ILE	0	0.070	0.036	58.009	0.000	0.000	0.000	0.000	0.000	0.000
41	B	143	GLU	-1	-0.969	-1.001	61.593	-0.020	-0.020	0.000	0.000	0.000	0.000
42	B	144	ASP	-1	-0.870	-0.947	64.599	-0.020	-0.020	0.000	0.000	0.000	0.000
43	B	145	GLY	0	0.015	0.028	67.066	0.000	0.000	0.000	0.000	0.000	0.000
44	B	146	ASN	0	-0.080	-0.040	65.786	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	147	ASN	0	0.092	0.027	61.187	0.000	0.000	0.000	0.000	0.000	0.000
46	B	148	PHE	0	0.043	0.035	60.094	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	149	GLY	0	0.044	0.007	59.084	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	150	VAL	0	0.028	0.012	57.077	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	151	ALA	0	0.044	0.021	55.980	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	152	VAL	0	-0.070	-0.029	54.730	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	153	GLN	0	-0.027	-0.036	52.805	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	154	GLU	-1	-0.912	-0.958	51.226	-0.035	-0.035	0.000	0.000	0.000	0.000
53	B	155	LYS	1	0.975	0.995	50.027	0.046	0.046	0.000	0.000	0.000	0.000
54	B	156	VAL	0	-0.040	-0.021	47.874	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	157	PHE	0	0.035	0.004	45.909	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	158	GLU	-1	-0.925	-0.957	45.639	-0.047	-0.047	0.000	0.000	0.000	0.000
57	B	159	LEU	0	-0.013	0.002	43.325	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	160	MET	0	-0.051	-0.012	42.317	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	161	THR	0	0.067	0.035	40.817	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	162	SER	0	-0.034	-0.020	40.085	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	163	LEU	0	-0.057	-0.022	37.978	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	164	HIS	0	0.006	0.008	35.469	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	165	THR	0	0.013	0.006	35.090	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	166	LYS	1	0.894	0.943	33.873	0.090	0.090	0.000	0.000	0.000	0.000
65	B	167	LEU	0	-0.025	-0.018	31.930	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	168	GLU	-1	-0.912	-0.960	30.628	-0.074	-0.074	0.000	0.000	0.000	0.000
67	B	169	GLY	0	0.001	0.009	29.138	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	170	PHE	0	0.011	-0.009	26.759	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	171	HIS	0	0.006	0.007	25.084	-0.021	-0.021	0.000	0.000	0.000	0.000
70	B	172	THR	0	-0.049	-0.028	23.627	-0.013	-0.013	0.000	0.000	0.000	0.000
71	B	173	GLN	0	-0.002	-0.012	22.395	0.008	0.008	0.000	0.000	0.000	0.000
72	B	174	ILE	0	0.056	0.034	18.729	-0.023	-0.023	0.000	0.000	0.000	0.000
73	B	175	SER	0	-0.024	-0.015	17.734	-0.030	-0.030	0.000	0.000	0.000	0.000
74	B	176	LYS	1	0.958	0.983	17.214	0.140	0.140	0.000	0.000	0.000	0.000
75	B	177	TYR	0	0.049	0.015	14.100	-0.045	-0.045	0.000	0.000	0.000	0.000
76	B	178	PHE	0	-0.016	-0.026	12.043	-0.044	-0.044	0.000	0.000	0.000	0.000
77	B	179	SER	0	-0.018	-0.005	12.895	-0.007	-0.007	0.000	0.000	0.000	0.000
78	B	180	GLU	-1	-0.930	-0.968	14.791	-0.211	-0.211	0.000	0.000	0.000	0.000
79	B	181	ARG	1	0.843	0.897	8.850	1.051	1.051	0.000	0.000	0.000	0.000
80	B	182	GLY	0	-0.027	-0.003	9.954	-0.059	-0.059	0.000	0.000	0.000	0.000
81	B	183	ASP	-1	-0.895	-0.959	10.870	-0.115	-0.115	0.000	0.000	0.000	0.000
82	B	184	ALA	0	-0.031	-0.013	13.374	0.038	0.038	0.000	0.000	0.000	0.000
83	B	185	VAL	0	0.014	-0.001	6.915	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	186	THR	0	-0.001	0.008	9.270	0.100	0.100	0.000	0.000	0.000	0.000
85	B	187	LYS	1	0.922	0.964	10.194	0.228	0.228	0.000	0.000	0.000	0.000
86	B	188	ALA	0	0.004	-0.010	10.649	0.038	0.038	0.000	0.000	0.000	0.000
87	B	189	ALA	0	-0.039	-0.021	8.013	0.034	0.034	0.000	0.000	0.000	0.000
88	B	190	LYS	1	0.907	0.943	9.883	-0.076	-0.076	0.000	0.000	0.000	0.000
89	B	191	GLN	0	-0.038	0.001	12.724	0.035	0.035	0.000	0.000	0.000	0.000
90	B	192	PRO	0	-0.003	0.013	12.392	-0.061	-0.061	0.000	0.000	0.000	0.000
91	B	193	HIS	0	0.055	0.009	14.138	-0.041	-0.041	0.000	0.000	0.000	0.000
92	B	194	VAL	0	-0.018	-0.006	17.013	-0.006	-0.006	0.000	0.000	0.000	0.000
93	B	195	GLY	0	0.018	0.008	16.591	-0.036	-0.036	0.000	0.000	0.000	0.000
94	B	196	ASP	-1	-0.853	-0.940	17.826	-0.221	-0.221	0.000	0.000	0.000	0.000
95	B	197	TYR	0	-0.005	0.001	14.500	-0.014	-0.014	0.000	0.000	0.000	0.000
96	B	198	ARG	1	0.898	0.949	11.369	0.362	0.362	0.000	0.000	0.000	0.000
97	B	199	GLN	0	-0.012	-0.015	14.494	-0.085	-0.085	0.000	0.000	0.000	0.000
98	B	200	LEU	0	0.003	0.022	16.608	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	201	VAL	0	-0.015	-0.020	11.417	-0.014	-0.014	0.000	0.000	0.000	0.000
100	B	202	HIS	0	-0.028	-0.020	12.573	-0.052	-0.052	0.000	0.000	0.000	0.000
101	B	203	GLU	-1	-0.860	-0.920	16.484	-0.281	-0.281	0.000	0.000	0.000	0.000
102	B	204	LEU	0	-0.019	-0.005	15.375	0.018	0.018	0.000	0.000	0.000	0.000
103	B	205	ASP	-1	-0.769	-0.828	13.950	-0.747	-0.747	0.000	0.000	0.000	0.000
104	B	206	GLU	-1	-0.906	-0.954	17.171	-0.306	-0.306	0.000	0.000	0.000	0.000
105	B	207	ALA	0	-0.019	-0.010	20.637	0.029	0.029	0.000	0.000	0.000	0.000
106	B	208	GLU	-1	-0.810	-0.915	18.169	-0.266	-0.266	0.000	0.000	0.000	0.000
107	B	209	TYR	0	-0.104	-0.055	20.380	0.031	0.031	0.000	0.000	0.000	0.000
108	B	210	ARG	1	0.868	0.913	21.758	0.279	0.279	0.000	0.000	0.000	0.000
109	B	211	ASP	-1	-0.838	-0.904	23.478	-0.194	-0.194	0.000	0.000	0.000	0.000
110	B	212	ILE	0	0.012	0.008	20.169	0.019	0.019	0.000	0.000	0.000	0.000
111	B	213	ARG	1	0.895	0.959	24.670	0.197	0.197	0.000	0.000	0.000	0.000
112	B	214	LEU	0	0.047	0.007	27.569	0.015	0.015	0.000	0.000	0.000	0.000
113	B	215	MET	0	0.002	0.017	23.462	0.017	0.017	0.000	0.000	0.000	0.000
114	B	216	VAL	0	-0.015	-0.005	27.352	0.012	0.012	0.000	0.000	0.000	0.000
115	B	217	MET	0	-0.100	-0.049	29.954	0.011	0.011	0.000	0.000	0.000	0.000
116	B	218	GLU	-1	-0.910	-0.992	32.195	-0.110	-0.110	0.000	0.000	0.000	0.000
117	B	219	ILE	0	0.040	0.041	29.507	0.009	0.009	0.000	0.000	0.000	0.000
118	B	220	ARG	1	0.867	0.944	33.718	0.121	0.121	0.000	0.000	0.000	0.000
119	B	221	ASN	0	0.013	-0.013	35.946	0.007	0.007	0.000	0.000	0.000	0.000
120	B	222	ALA	0	0.047	0.036	36.830	0.006	0.006	0.000	0.000	0.000	0.000
121	B	223	TYR	0	0.049	0.025	34.228	0.009	0.009	0.000	0.000	0.000	0.000
122	B	224	ALA	0	-0.055	-0.022	39.633	0.005	0.005	0.000	0.000	0.000	0.000
123	B	225	VAL	0	0.026	-0.002	41.695	0.004	0.004	0.000	0.000	0.000	0.000
124	B	226	LEU	0	0.035	0.020	40.663	0.004	0.004	0.000	0.000	0.000	0.000
125	B	227	TYR	0	-0.011	-0.001	43.669	0.004	0.004	0.000	0.000	0.000	0.000
126	B	228	ASP	-1	-0.824	-0.906	45.502	-0.056	-0.056	0.000	0.000	0.000	0.000
127	B	229	ILE	0	0.005	0.005	46.546	0.003	0.003	0.000	0.000	0.000	0.000
128	B	230	ILE	0	-0.006	0.007	46.407	0.003	0.003	0.000	0.000	0.000	0.000
129	B	231	LEU	0	-0.049	-0.042	48.882	0.003	0.003	0.000	0.000	0.000	0.000
130	B	232	LYS	1	0.820	0.906	50.456	0.058	0.058	0.000	0.000	0.000	0.000
131	B	233	ASN	0	-0.050	-0.023	52.055	0.003	0.003	0.000	0.000	0.000	0.000
132	B	234	PHE	0	0.058	0.028	51.309	0.002	0.002	0.000	0.000	0.000	0.000
133	B	235	GLU	-1	-0.950	-0.976	54.637	-0.032	-0.032	0.000	0.000	0.000	0.000
134	B	236	LYS	1	0.951	0.965	57.340	0.033	0.033	0.000	0.000	0.000	0.000
135	B	237	LEU	0	0.008	0.031	50.844	0.001	0.001	0.000	0.000	0.000	0.000
136	B	238	LYS	1	0.941	0.970	53.252	0.037	0.037	0.000	0.000	0.000	0.000
137	B	239	LYS	1	0.908	0.951	56.159	0.031	0.031	0.000	0.000	0.000	0.000
138	B	240	PRO	0	0.004	0.019	57.744	0.000	0.000	0.000	0.000	0.000	0.000
139	B	241	ARG	1	0.847	0.902	59.973	0.024	0.024	0.000	0.000	0.000	0.000
140	B	242	GLY	0	-0.015	0.015	63.139	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)