FMO DATABASE

FMODB ID: JQKJ9

Calculation Name: 1AVO-A-Xray372

Preferred Name: Proteasome activator complex subunit 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1AVO

Chain ID: A

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	60
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-238713.247642
FMO2-HF: Nuclear repulsion	215347.074762
FMO2-HF: Total energy	-23366.172879
FMO2-MP2: Total energy	-23435.035919

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:4:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
-2.239	0.726	0.94	-1.248	-2.658	-0.002

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.003

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

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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	6	VAL	0	0.011	0.013	2.500	-2.262	0.549	0.939	-1.211	-2.539	-0.002
4	A	7	GLN	0	-0.023	-0.019	4.119	0.329	0.483	0.001	-0.037	-0.119	0.000
5	A	8	PRO	0	0.048	0.035	7.804	-0.114	-0.114	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.789	-0.892	10.445	-0.362	-0.362	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.064	-0.036	8.174	0.061	0.061	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.014	-0.029	7.331	-0.247	-0.247	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.048	0.019	9.431	0.060	0.060	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.863	0.931	12.264	0.463	0.463	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.019	-0.003	8.471	0.052	0.052	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.848	-0.915	11.921	-0.670	-0.670	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.045	0.026	13.774	0.048	0.048	0.000	0.000	0.000	0.000
14	A	17	PHE	0	-0.023	-0.010	14.258	0.037	0.037	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.951	0.973	11.563	0.586	0.586	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.893	-0.950	16.188	-0.280	-0.280	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.821	-0.872	19.286	-0.207	-0.207	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.027	-0.010	17.357	0.023	0.023	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.081	-0.033	19.866	0.017	0.017	0.000	0.000	0.000	0.000
20	A	23	THR	0	0.077	0.031	21.591	0.025	0.025	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.793	0.871	22.880	0.237	0.237	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.028	-0.023	22.719	0.015	0.015	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.872	-0.931	24.472	-0.183	-0.183	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.042	-0.030	27.547	0.022	0.022	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.030	-0.024	26.800	0.012	0.012	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.023	-0.007	27.198	0.010	0.010	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.015	0.015	30.968	0.008	0.008	0.000	0.000	0.000	0.000
28	A	31	SER	0	0.003	-0.002	33.199	0.008	0.008	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.053	-0.016	32.360	0.008	0.008	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.050	0.016	29.043	0.005	0.005	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.048	0.025	34.904	0.005	0.005	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.863	0.946	36.482	0.105	0.105	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.873	0.903	35.777	0.099	0.099	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.009	-0.001	37.195	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.012	-0.013	40.400	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.835	-0.902	39.668	-0.086	-0.086	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.001	-0.002	39.051	0.003	0.003	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.817	-0.882	43.449	-0.060	-0.060	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.011	-0.011	46.002	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	PHE	0	-0.013	-0.007	45.023	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.006	-0.005	45.052	0.002	0.002	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.783	0.882	48.821	0.061	0.061	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.911	-0.947	50.548	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.010	-0.020	52.756	0.000	0.000	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.011	0.016	51.974	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.057	-0.018	47.551	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.081	-0.056	52.141	0.001	0.001	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.881	-0.949	55.481	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.038	-0.018	57.991	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.007	-0.006	60.251	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.069	0.037	55.972	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.050	-0.029	59.555	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	ASN	0	-0.091	-0.050	61.380	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.052	0.040	54.285	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.909	0.960	58.272	0.031	0.031	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.027	0.019	57.988	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.042	-0.019	60.096	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	LEU	0	-0.013	-0.021	60.215	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.942	-0.959	63.056	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.034	-0.008	63.088	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)