FMO DATABASE

FMODB ID: NN65Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-238694.6218
FMO2-HF: Nuclear repulsion	215328.772288
FMO2-HF: Total energy	-23365.849512
FMO2-MP2: Total energy	-23434.690742

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.
-2.492	0.618	0.298	-1.146	-2.263	-0.001

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 : 0.003 / q_NPA : -0.010

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	0.021	0.022	2.661	-2.435	0.585	0.299	-1.132	-2.188	-0.001
4	A	7	GLN	0	-0.047	-0.019	4.569	0.284	0.374	-0.001	-0.014	-0.075	0.000
5	A	8	PRO	0	0.077	0.023	8.184	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.787	-0.900	10.790	-0.371	-0.371	0.000	0.000	0.000	0.000
7	A	10	ALA	0	-0.074	-0.043	8.194	0.044	0.044	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.038	-0.030	7.728	-0.250	-0.250	0.000	0.000	0.000	0.000
9	A	12	ALA	0	0.039	0.023	9.627	0.065	0.065	0.000	0.000	0.000	0.000
10	A	13	LYS	1	0.906	0.961	12.325	0.440	0.440	0.000	0.000	0.000	0.000
11	A	14	VAL	0	-0.008	-0.001	8.935	0.051	0.051	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.848	-0.920	12.314	-0.666	-0.666	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.054	0.027	14.089	0.050	0.050	0.000	0.000	0.000	0.000
14	A	17	PHE	0	-0.041	-0.011	14.916	0.038	0.038	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.931	0.943	11.960	0.609	0.609	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.895	-0.936	16.358	-0.301	-0.301	0.000	0.000	0.000	0.000
17	A	20	ASP	-1	-0.819	-0.896	19.426	-0.208	-0.208	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.049	-0.021	18.027	0.024	0.024	0.000	0.000	0.000	0.000
19	A	22	CYS	0	-0.059	-0.024	20.278	0.016	0.016	0.000	0.000	0.000	0.000
20	A	23	THR	0	0.091	0.051	21.996	0.025	0.025	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.781	0.880	22.294	0.254	0.254	0.000	0.000	0.000	0.000
22	A	25	THR	0	-0.028	-0.038	23.252	0.016	0.016	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.861	-0.913	24.973	-0.191	-0.191	0.000	0.000	0.000	0.000
24	A	27	ASN	0	-0.081	-0.058	27.921	0.023	0.023	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.020	-0.017	27.300	0.012	0.012	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.037	-0.015	27.688	0.011	0.011	0.000	0.000	0.000	0.000
27	A	30	GLY	0	0.026	0.014	31.474	0.008	0.008	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.035	-0.014	33.644	0.008	0.008	0.000	0.000	0.000	0.000
29	A	32	TYR	0	-0.010	-0.005	32.905	0.007	0.007	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.034	0.008	29.593	0.005	0.005	0.000	0.000	0.000	0.000
31	A	34	PRO	0	0.046	0.027	35.217	0.005	0.005	0.000	0.000	0.000	0.000
32	A	35	LYS	1	0.932	0.988	36.868	0.108	0.108	0.000	0.000	0.000	0.000
33	A	36	LYS	1	0.844	0.884	36.223	0.101	0.101	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.021	-0.004	37.348	0.003	0.003	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.002	-0.007	40.710	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.837	-0.899	40.282	-0.088	-0.088	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.000	-0.008	39.431	0.003	0.003	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.819	-0.880	43.859	-0.063	-0.063	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.004	-0.006	46.153	0.003	0.003	0.000	0.000	0.000	0.000
40	A	43	PHE	0	0.008	-0.002	45.132	0.002	0.002	0.000	0.000	0.000	0.000
41	A	44	LEU	0	-0.020	-0.009	45.509	0.002	0.002	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.798	0.890	49.325	0.063	0.063	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.939	-0.962	50.908	-0.055	-0.055	0.000	0.000	0.000	0.000
44	A	47	PRO	0	-0.005	-0.021	53.332	0.000	0.000	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.022	0.032	52.393	0.001	0.001	0.000	0.000	0.000	0.000
46	A	49	LEU	0	-0.078	-0.030	47.824	0.000	0.000	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.067	-0.053	52.405	0.000	0.000	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.933	-0.946	55.648	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	52	ALA	0	-0.033	-0.018	58.251	0.000	0.000	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.021	-0.021	60.885	0.001	0.001	0.000	0.000	0.000	0.000
51	A	54	LEU	0	0.103	0.055	56.536	0.000	0.000	0.000	0.000	0.000	0.000
52	A	55	SER	0	-0.062	-0.037	59.976	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	ASN	0	-0.053	-0.038	61.732	0.001	0.001	0.000	0.000	0.000	0.000
54	A	57	LEU	0	0.068	0.043	54.821	0.000	0.000	0.000	0.000	0.000	0.000
55	A	58	LYS	1	0.882	0.947	58.960	0.033	0.033	0.000	0.000	0.000	0.000
56	A	59	ALA	0	0.049	0.028	58.677	0.001	0.001	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.049	-0.026	60.751	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	LEU	0	0.005	-0.001	60.496	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.980	-0.989	63.374	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.007	0.008	62.969	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)