FMO DATABASE

FMODB ID: 89K3Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-239137.178115
FMO2-HF: Nuclear repulsion	215772.129301
FMO2-HF: Total energy	-23365.048813
FMO2-MP2: Total energy	-23433.995458

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.
-2.214	0.96	0.418	-1.137	-2.456	-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 : 0.016 / q_NPA : -0.004

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	0.017	0.019	2.656	-2.500	0.561	0.419	-1.116	-2.364	-0.002
4	A	7	GLN	0	-0.016	-0.003	4.431	0.297	0.410	-0.001	-0.021	-0.092	0.000
5	A	8	PRO	0	0.067	0.021	8.053	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.809	-0.919	10.646	-0.441	-0.441	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.069	-0.038	8.088	0.046	0.046	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.004	-0.011	7.414	0.114	0.114	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.064	0.035	9.499	0.068	0.068	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.910	0.969	12.126	0.490	0.490	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.022	-0.007	8.808	0.057	0.057	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.887	-0.945	12.185	-0.681	-0.681	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.050	0.026	14.014	0.051	0.051	0.000	0.000	0.000	0.000
14	A	17	PHE	0	-0.038	-0.003	14.564	0.042	0.042	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.926	0.929	11.762	0.645	0.645	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.919	-0.939	16.308	-0.330	-0.330	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.879	-0.941	19.368	-0.258	-0.258	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.112	-0.060	17.892	0.030	0.030	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.011	-0.004	20.405	0.019	0.019	0.000	0.000	0.000	0.000
20	A	23	THR	0	0.076	0.052	21.960	0.028	0.028	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.871	0.924	22.035	0.273	0.273	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.015	-0.021	23.405	0.018	0.018	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.893	-0.937	25.642	-0.193	-0.193	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.029	-0.019	27.893	0.018	0.018	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.046	-0.029	27.054	0.013	0.013	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.028	-0.011	27.481	0.011	0.011	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.029	0.016	31.460	0.009	0.009	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.030	-0.019	33.613	0.008	0.008	0.000	0.000	0.000	0.000
29	A	32	TYR	0	0.007	0.000	32.914	0.007	0.007	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.025	0.006	29.860	0.005	0.005	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.030	0.022	35.203	0.005	0.005	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.945	0.991	36.166	0.117	0.117	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.904	0.945	36.154	0.108	0.108	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.012	0.005	37.627	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	SER	0	0.015	0.006	40.703	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.925	-0.969	41.075	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	40	LEU	0	-0.029	-0.024	39.354	0.003	0.003	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.912	-0.950	43.850	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.024	-0.013	46.148	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.004	-0.002	44.949	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.006	-0.002	45.824	0.003	0.003	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.918	0.989	49.323	0.061	0.061	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.918	-0.957	50.673	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.010	-0.012	53.307	0.000	0.000	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.033	0.031	52.351	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.077	-0.027	47.914	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.103	-0.089	52.393	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.937	-0.950	55.641	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.029	-0.015	58.257	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.021	-0.018	60.891	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.106	0.057	56.194	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.077	-0.046	59.985	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	ASN	0	-0.047	-0.031	61.527	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.071	0.038	54.946	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.892	0.952	58.955	0.033	0.033	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.047	0.027	58.711	0.000	0.000	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.058	-0.027	60.746	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.013	0.004	60.514	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.975	-0.990	63.376	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.010	0.008	62.943	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)