FMO DATABASE

FMODB ID: 1NVZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1189587.652855
FMO2-HF: Nuclear repulsion	1132901.741283
FMO2-HF: Total energy	-56685.911572
FMO2-MP2: Total energy	-56852.463174

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.
-0.21	2.047	-0.007	-1.085	-1.165	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 : 0.035 / q_NPA : 0.019

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	0.031	0.020	3.745	-0.901	1.356	-0.007	-1.085	-1.165	0.004
4	B	106	CYS	0	-0.005	-0.010	5.612	0.292	0.292	0.000	0.000	0.000	0.000
5	B	107	ASN	0	-0.012	-0.011	9.061	-0.124	-0.124	0.000	0.000	0.000	0.000
6	B	108	GLU	-1	-0.813	-0.909	10.891	-0.819	-0.819	0.000	0.000	0.000	0.000
7	B	109	LYS	1	0.898	0.929	13.193	0.861	0.861	0.000	0.000	0.000	0.000
8	B	110	ILE	0	0.040	0.037	15.655	0.061	0.061	0.000	0.000	0.000	0.000
9	B	111	VAL	0	0.007	0.003	12.139	0.058	0.058	0.000	0.000	0.000	0.000
10	B	112	VAL	0	-0.013	-0.013	15.594	0.061	0.061	0.000	0.000	0.000	0.000
11	B	113	LEU	0	-0.006	0.003	18.163	0.044	0.044	0.000	0.000	0.000	0.000
12	B	114	LEU	0	0.026	0.010	16.700	0.035	0.035	0.000	0.000	0.000	0.000
13	B	115	GLN	0	-0.050	-0.020	17.830	0.025	0.025	0.000	0.000	0.000	0.000
14	B	116	ARG	1	0.916	0.960	20.662	0.220	0.220	0.000	0.000	0.000	0.000
15	B	117	LEU	0	0.017	0.021	23.365	0.015	0.015	0.000	0.000	0.000	0.000
16	B	118	LYS	1	0.923	0.948	18.276	0.236	0.236	0.000	0.000	0.000	0.000
17	B	119	PRO	0	-0.004	-0.006	24.072	0.012	0.012	0.000	0.000	0.000	0.000
18	B	120	GLU	-1	-0.891	-0.940	27.184	-0.111	-0.111	0.000	0.000	0.000	0.000
19	B	121	ILE	0	-0.042	-0.018	25.393	0.008	0.008	0.000	0.000	0.000	0.000
20	B	122	LYS	1	0.767	0.868	28.120	0.084	0.084	0.000	0.000	0.000	0.000
21	B	123	ASP	-1	-0.816	-0.907	29.945	-0.080	-0.080	0.000	0.000	0.000	0.000
22	B	124	VAL	0	-0.026	-0.003	32.299	0.007	0.007	0.000	0.000	0.000	0.000
23	B	125	ILE	0	0.019	0.011	31.372	0.007	0.007	0.000	0.000	0.000	0.000
24	B	126	GLU	-1	-0.801	-0.880	32.936	-0.060	-0.060	0.000	0.000	0.000	0.000
25	B	127	GLN	0	-0.053	-0.029	35.917	0.009	0.009	0.000	0.000	0.000	0.000
26	B	128	LEU	0	-0.037	-0.011	37.100	0.004	0.004	0.000	0.000	0.000	0.000
27	B	129	ASN	0	-0.003	-0.007	36.788	0.007	0.007	0.000	0.000	0.000	0.000
28	B	130	LEU	0	0.001	0.019	39.663	0.004	0.004	0.000	0.000	0.000	0.000
29	B	131	VAL	0	-0.028	-0.012	42.328	0.003	0.003	0.000	0.000	0.000	0.000
30	B	132	THR	0	0.038	-0.003	41.966	0.002	0.002	0.000	0.000	0.000	0.000
31	B	133	THR	0	0.025	0.016	43.313	0.003	0.003	0.000	0.000	0.000	0.000
32	B	134	TRP	0	-0.105	-0.057	45.915	0.002	0.002	0.000	0.000	0.000	0.000
33	B	135	LEU	0	-0.005	-0.022	47.704	0.002	0.002	0.000	0.000	0.000	0.000
34	B	136	GLN	0	0.027	0.006	46.333	0.001	0.001	0.000	0.000	0.000	0.000
35	B	137	LEU	0	-0.050	-0.024	49.113	0.002	0.002	0.000	0.000	0.000	0.000
36	B	138	GLN	0	-0.031	-0.022	51.897	0.001	0.001	0.000	0.000	0.000	0.000
37	B	139	ILE	0	-0.015	0.018	51.561	0.000	0.000	0.000	0.000	0.000	0.000
38	B	140	PRO	0	-0.043	-0.005	55.351	0.001	0.001	0.000	0.000	0.000	0.000
39	B	141	ARG	1	0.843	0.904	59.048	0.018	0.018	0.000	0.000	0.000	0.000
40	B	142	ILE	0	0.063	0.028	57.873	0.000	0.000	0.000	0.000	0.000	0.000
41	B	143	GLU	-1	-0.840	-0.903	61.662	-0.018	-0.018	0.000	0.000	0.000	0.000
42	B	144	ASP	-1	-0.876	-0.944	64.671	-0.018	-0.018	0.000	0.000	0.000	0.000
43	B	145	GLY	0	0.024	0.027	67.141	0.000	0.000	0.000	0.000	0.000	0.000
44	B	146	ASN	0	-0.083	-0.043	65.560	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	147	ASN	0	0.099	0.035	61.353	0.000	0.000	0.000	0.000	0.000	0.000
46	B	148	PHE	0	0.037	0.038	60.276	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	149	GLY	0	0.053	0.015	59.179	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	150	VAL	0	0.006	0.003	57.196	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	151	ALA	0	0.042	0.024	56.057	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	152	VAL	0	-0.067	-0.033	54.843	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	153	GLN	0	-0.044	-0.045	52.874	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	154	GLU	-1	-0.900	-0.955	51.304	-0.032	-0.032	0.000	0.000	0.000	0.000
53	B	155	LYS	1	0.831	0.912	49.889	0.042	0.042	0.000	0.000	0.000	0.000
54	B	156	VAL	0	-0.025	-0.022	47.828	-0.003	-0.003	0.000	0.000	0.000	0.000
55	B	157	PHE	0	0.038	0.019	45.859	-0.003	-0.003	0.000	0.000	0.000	0.000
56	B	158	GLU	-1	-0.805	-0.878	45.718	-0.045	-0.045	0.000	0.000	0.000	0.000
57	B	159	LEU	0	-0.016	0.000	43.435	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	160	MET	0	-0.044	-0.005	42.401	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	161	THR	0	0.049	0.010	40.896	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	162	SER	0	-0.033	0.002	40.164	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	163	LEU	0	-0.035	-0.017	38.104	-0.005	-0.005	0.000	0.000	0.000	0.000
62	B	164	HIS	0	-0.020	-0.019	35.308	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	165	THR	0	-0.001	-0.014	35.168	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	166	LYS	1	0.791	0.874	33.969	0.089	0.089	0.000	0.000	0.000	0.000
65	B	167	LEU	0	-0.028	-0.025	32.016	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	168	GLU	-1	-0.901	-0.938	30.708	-0.067	-0.067	0.000	0.000	0.000	0.000
67	B	169	GLY	0	0.001	0.009	29.215	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	170	PHE	0	0.038	-0.003	26.830	-0.008	-0.008	0.000	0.000	0.000	0.000
69	B	171	HIS	0	0.022	0.013	25.165	-0.019	-0.019	0.000	0.000	0.000	0.000
70	B	172	THR	0	-0.055	-0.028	23.705	-0.011	-0.011	0.000	0.000	0.000	0.000
71	B	173	GLN	0	-0.006	-0.010	22.471	0.006	0.006	0.000	0.000	0.000	0.000
72	B	174	ILE	0	0.046	0.029	18.881	-0.023	-0.023	0.000	0.000	0.000	0.000
73	B	175	SER	0	-0.026	-0.018	17.807	-0.032	-0.032	0.000	0.000	0.000	0.000
74	B	176	LYS	1	0.900	0.964	17.287	0.142	0.142	0.000	0.000	0.000	0.000
75	B	177	TYR	0	0.043	0.025	14.137	-0.036	-0.036	0.000	0.000	0.000	0.000
76	B	178	PHE	0	-0.019	-0.022	11.841	-0.043	-0.043	0.000	0.000	0.000	0.000
77	B	179	SER	0	-0.025	-0.005	12.968	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	180	GLU	-1	-0.868	-0.955	14.857	-0.184	-0.184	0.000	0.000	0.000	0.000
79	B	181	ARG	1	0.830	0.883	9.001	1.010	1.010	0.000	0.000	0.000	0.000
80	B	182	GLY	0	-0.016	-0.002	10.025	-0.053	-0.053	0.000	0.000	0.000	0.000
81	B	183	ASP	-1	-0.841	-0.915	10.925	-0.078	-0.078	0.000	0.000	0.000	0.000
82	B	184	ALA	0	0.016	0.016	13.389	0.030	0.030	0.000	0.000	0.000	0.000
83	B	185	VAL	0	0.013	0.000	6.836	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	186	THR	0	-0.029	-0.018	9.281	0.090	0.090	0.000	0.000	0.000	0.000
85	B	187	LYS	1	0.843	0.917	10.205	0.200	0.200	0.000	0.000	0.000	0.000
86	B	188	ALA	0	0.007	-0.009	10.761	0.032	0.032	0.000	0.000	0.000	0.000
87	B	189	ALA	0	-0.046	-0.021	7.913	0.033	0.033	0.000	0.000	0.000	0.000
88	B	190	LYS	1	0.924	0.953	9.879	-0.085	-0.085	0.000	0.000	0.000	0.000
89	B	191	GLN	0	-0.065	-0.027	12.720	0.024	0.024	0.000	0.000	0.000	0.000
90	B	192	PRO	0	0.042	0.040	12.376	-0.055	-0.055	0.000	0.000	0.000	0.000
91	B	193	HIS	0	0.043	0.018	14.126	-0.045	-0.045	0.000	0.000	0.000	0.000
92	B	194	VAL	0	-0.025	0.000	17.005	-0.005	-0.005	0.000	0.000	0.000	0.000
93	B	195	GLY	0	0.015	0.004	16.585	-0.036	-0.036	0.000	0.000	0.000	0.000
94	B	196	ASP	-1	-0.845	-0.935	17.822	-0.216	-0.216	0.000	0.000	0.000	0.000
95	B	197	TYR	0	0.006	0.003	14.519	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	198	ARG	1	0.863	0.920	11.175	0.351	0.351	0.000	0.000	0.000	0.000
97	B	199	GLN	0	0.000	-0.012	14.493	-0.085	-0.085	0.000	0.000	0.000	0.000
98	B	200	LEU	0	0.015	0.024	16.788	-0.010	-0.010	0.000	0.000	0.000	0.000
99	B	201	VAL	0	-0.023	-0.022	11.257	-0.015	-0.015	0.000	0.000	0.000	0.000
100	B	202	HIS	0	-0.019	-0.012	12.724	-0.053	-0.053	0.000	0.000	0.000	0.000
101	B	203	GLU	-1	-0.876	-0.927	16.484	-0.266	-0.266	0.000	0.000	0.000	0.000
102	B	204	LEU	0	-0.021	-0.010	15.606	0.021	0.021	0.000	0.000	0.000	0.000
103	B	205	ASP	-1	-0.748	-0.815	14.042	-0.731	-0.731	0.000	0.000	0.000	0.000
104	B	206	GLU	-1	-0.823	-0.886	17.265	-0.276	-0.276	0.000	0.000	0.000	0.000
105	B	207	ALA	0	-0.017	-0.007	20.730	0.029	0.029	0.000	0.000	0.000	0.000
106	B	208	GLU	-1	-0.818	-0.927	18.097	-0.254	-0.254	0.000	0.000	0.000	0.000
107	B	209	TYR	0	-0.096	-0.048	20.469	0.028	0.028	0.000	0.000	0.000	0.000
108	B	210	ARG	1	0.794	0.855	21.852	0.276	0.276	0.000	0.000	0.000	0.000
109	B	211	ASP	-1	-0.818	-0.909	23.819	-0.163	-0.163	0.000	0.000	0.000	0.000
110	B	212	ILE	0	0.033	0.022	20.188	0.018	0.018	0.000	0.000	0.000	0.000
111	B	213	ARG	1	0.907	0.961	24.762	0.190	0.190	0.000	0.000	0.000	0.000
112	B	214	LEU	0	0.026	0.003	27.662	0.015	0.015	0.000	0.000	0.000	0.000
113	B	215	MET	0	0.002	0.018	23.597	0.016	0.016	0.000	0.000	0.000	0.000
114	B	216	VAL	0	-0.016	-0.010	27.399	0.011	0.011	0.000	0.000	0.000	0.000
115	B	217	MET	0	-0.095	-0.044	30.043	0.012	0.012	0.000	0.000	0.000	0.000
116	B	218	GLU	-1	-0.814	-0.914	32.234	-0.093	-0.093	0.000	0.000	0.000	0.000
117	B	219	ILE	0	0.027	0.036	29.560	0.008	0.008	0.000	0.000	0.000	0.000
118	B	220	ARG	1	0.860	0.930	33.805	0.115	0.115	0.000	0.000	0.000	0.000
119	B	221	ASN	0	0.031	0.003	36.033	0.006	0.006	0.000	0.000	0.000	0.000
120	B	222	ALA	0	0.045	0.038	36.837	0.006	0.006	0.000	0.000	0.000	0.000
121	B	223	TYR	0	0.042	0.020	34.282	0.008	0.008	0.000	0.000	0.000	0.000
122	B	224	ALA	0	-0.060	-0.024	39.717	0.005	0.005	0.000	0.000	0.000	0.000
123	B	225	VAL	0	0.026	-0.002	41.783	0.004	0.004	0.000	0.000	0.000	0.000
124	B	226	LEU	0	0.035	0.022	40.970	0.004	0.004	0.000	0.000	0.000	0.000
125	B	227	TYR	0	0.007	0.003	43.746	0.004	0.004	0.000	0.000	0.000	0.000
126	B	228	ASP	-1	-0.823	-0.900	45.585	-0.053	-0.053	0.000	0.000	0.000	0.000
127	B	229	ILE	0	0.010	0.007	46.577	0.003	0.003	0.000	0.000	0.000	0.000
128	B	230	ILE	0	0.005	0.009	46.670	0.003	0.003	0.000	0.000	0.000	0.000
129	B	231	LEU	0	-0.053	-0.044	48.736	0.003	0.003	0.000	0.000	0.000	0.000
130	B	232	LYS	1	0.801	0.892	50.475	0.055	0.055	0.000	0.000	0.000	0.000
131	B	233	ASN	0	-0.055	-0.022	52.094	0.003	0.003	0.000	0.000	0.000	0.000
132	B	234	PHE	0	0.048	0.026	51.514	0.002	0.002	0.000	0.000	0.000	0.000
133	B	235	GLU	-1	-0.904	-0.936	54.716	-0.029	-0.029	0.000	0.000	0.000	0.000
134	B	236	LYS	1	0.912	0.928	57.568	0.031	0.031	0.000	0.000	0.000	0.000
135	B	237	LEU	0	0.019	0.035	51.015	0.001	0.001	0.000	0.000	0.000	0.000
136	B	238	LYS	1	0.923	0.963	53.183	0.034	0.034	0.000	0.000	0.000	0.000
137	B	239	LYS	1	0.900	0.948	56.233	0.028	0.028	0.000	0.000	0.000	0.000
138	B	240	PRO	0	0.004	0.020	57.766	0.000	0.000	0.000	0.000	0.000	0.000
139	B	241	ARG	1	0.805	0.865	60.049	0.023	0.023	0.000	0.000	0.000	0.000
140	B	242	GLY	0	-0.016	0.011	63.213	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)