FMO DATABASE

FMODB ID: VK6G1

Calculation Name: 2P8Q-B-Xray540

Preferred Name: Importin subunit beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2P8Q

Chain ID: B

ChEMBL ID: CHEMBL1741199

UniProt ID: Q14974

Base Structure: X-ray

Registration Date: 2025-07-08

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	77
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-160093.686998
FMO2-HF: Nuclear repulsion	143400.79027
FMO2-HF: Total energy	-16692.896728
FMO2-MP2: Total energy	-16742.772946

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:26:PRO)

Summations of interaction energy for fragment #1(B:26:PRO)

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.
-3.575	1.569	0.85	-2.511	-3.484	-0.004

Interaction energy analysis for fragmet #1(B:26:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.002

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	27	ARG	1	0.875	1.074	2.854	0.693	1.438	0.095	-0.260	-0.581	0.000
4	B	28	LEU	0	0.179	-0.098	2.296	-3.667	-0.105	0.687	-1.954	-2.295	-0.003
5	B	28	LEU	0	-0.052	0.142	3.026	-0.122	0.371	0.059	-0.204	-0.348	0.000
6	B	29	SER	0	0.026	-0.085	3.733	-0.167	0.177	0.009	-0.093	-0.260	-0.001
7	B	29	SER	0	-0.017	0.075	7.156	-0.131	-0.131	0.000	0.000	0.000	0.000
8	B	30	GLN	0	0.069	-0.106	6.019	0.134	0.134	0.000	0.000	0.000	0.000
9	B	30	GLN	0	-0.038	0.123	6.824	-0.273	-0.273	0.000	0.000	0.000	0.000
10	B	31	TYR	0	0.098	-0.097	6.713	-0.004	-0.004	0.000	0.000	0.000	0.000
11	B	31	TYR	0	-0.065	0.115	6.584	0.033	0.033	0.000	0.000	0.000	0.000
12	B	32	LYS	0	-0.003	-0.099	8.133	0.082	0.082	0.000	0.000	0.000	0.000
13	B	32	LYS	1	0.864	1.060	11.377	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	33	SER	0	0.082	-0.081	10.923	0.062	0.062	0.000	0.000	0.000	0.000
15	B	33	SER	0	-0.055	0.091	11.196	-0.003	-0.003	0.000	0.000	0.000	0.000
16	B	34	LYS	0	0.104	-0.059	12.064	-0.005	-0.005	0.000	0.000	0.000	0.000
17	B	34	LYS	1	0.813	1.013	14.734	-0.094	-0.094	0.000	0.000	0.000	0.000
18	B	35	TYR	0	0.119	-0.097	15.335	-0.022	-0.022	0.000	0.000	0.000	0.000
19	B	35	TYR	0	-0.067	0.111	17.509	0.001	0.001	0.000	0.000	0.000	0.000
20	B	36	SER	0	0.050	-0.084	17.287	0.003	0.003	0.000	0.000	0.000	0.000
21	B	36	SER	0	-0.062	0.041	17.544	0.002	0.002	0.000	0.000	0.000	0.000
22	B	37	SER	0	-0.027	-0.076	18.917	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	37	SER	0	-0.114	-0.040	23.315	0.000	0.000	0.000	0.000	0.000	0.000
24	B	38	LEU	0	0.166	-0.115	20.349	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	38	LEU	0	-0.080	0.186	21.191	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	39	GLU	0	0.139	-0.022	16.210	0.011	0.011	0.000	0.000	0.000	0.000
27	B	39	GLU	-1	-0.943	-0.829	14.740	0.072	0.072	0.000	0.000	0.000	0.000
28	B	40	GLN	0	0.075	-0.089	16.762	-0.017	-0.017	0.000	0.000	0.000	0.000
29	B	40	GLN	0	-0.078	0.070	15.291	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	41	SER	0	0.078	-0.076	17.109	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	41	SER	0	-0.017	0.067	15.500	0.002	0.002	0.000	0.000	0.000	0.000
32	B	42	GLU	0	0.068	-0.131	18.323	-0.014	-0.014	0.000	0.000	0.000	0.000
33	B	42	GLU	-1	-0.911	-0.773	18.061	-0.024	-0.024	0.000	0.000	0.000	0.000
34	B	43	ARG	0	0.138	-0.092	19.756	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	43	ARG	1	0.875	1.105	21.411	-0.073	-0.073	0.000	0.000	0.000	0.000
36	B	44	ARG	0	0.022	-0.096	21.681	0.000	0.000	0.000	0.000	0.000	0.000
37	B	44	ARG	1	0.871	1.054	18.282	-0.068	-0.068	0.000	0.000	0.000	0.000
38	B	45	ARG	0	0.068	-0.099	21.672	0.000	0.000	0.000	0.000	0.000	0.000
39	B	45	ARG	1	0.905	1.087	17.970	0.063	0.063	0.000	0.000	0.000	0.000
40	B	46	ARG	0	0.091	-0.069	22.959	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	46	ARG	1	0.875	1.066	23.590	0.007	0.007	0.000	0.000	0.000	0.000
42	B	47	LEU	0	0.142	-0.087	25.562	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	47	LEU	0	-0.089	0.114	26.794	0.001	0.001	0.000	0.000	0.000	0.000
44	B	48	LEU	0	0.052	-0.125	26.427	0.001	0.001	0.000	0.000	0.000	0.000
45	B	48	LEU	0	-0.101	0.092	24.539	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	49	GLU	0	0.080	-0.135	27.036	0.000	0.000	0.000	0.000	0.000	0.000
47	B	49	GLU	-1	-0.992	-0.824	26.714	-0.029	-0.029	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.116	-0.113	28.545	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.097	0.126	30.615	0.001	0.001	0.000	0.000	0.000	0.000
50	B	51	GLN	0	0.079	-0.121	31.028	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	GLN	0	-0.063	0.119	30.749	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	LYS	0	0.030	-0.110	31.547	0.001	0.001	0.000	0.000	0.000	0.000
53	B	52	LYS	1	0.879	1.068	28.359	0.020	0.020	0.000	0.000	0.000	0.000
54	B	53	SER	0	0.022	-0.082	32.889	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	53	SER	0	-0.009	0.093	33.200	0.000	0.000	0.000	0.000	0.000	0.000
56	B	54	LYS	0	0.105	-0.073	34.690	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	54	LYS	1	0.831	1.062	35.479	0.000	0.000	0.000	0.000	0.000	0.000
58	B	55	ARG	0	0.135	-0.068	36.184	0.001	0.001	0.000	0.000	0.000	0.000
59	B	55	ARG	1	0.821	1.035	32.501	0.005	0.005	0.000	0.000	0.000	0.000
60	B	56	LEU	0	0.113	-0.097	36.877	0.001	0.001	0.000	0.000	0.000	0.000
61	B	56	LEU	0	-0.084	0.112	36.504	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	57	ASP	0	0.085	-0.123	38.530	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	57	ASP	-1	-0.980	-0.832	39.242	-0.011	-0.011	0.000	0.000	0.000	0.000
64	B	58	TYR	0	0.113	-0.092	40.614	0.000	0.000	0.000	0.000	0.000	0.000
65	B	58	TYR	0	-0.129	0.078	41.226	0.000	0.000	0.000	0.000	0.000	0.000
66	B	59	VAL	0	0.057	-0.093	41.562	0.001	0.001	0.000	0.000	0.000	0.000
67	B	59	VAL	0	-0.152	0.059	40.806	0.000	0.000	0.000	0.000	0.000	0.000
68	B	60	ASN	0	0.036	-0.095	42.655	0.000	0.000	0.000	0.000	0.000	0.000
69	B	60	ASN	0	-0.070	0.075	40.982	0.000	0.000	0.000	0.000	0.000	0.000
70	B	61	HIS	0	0.081	-0.085	44.391	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	61	HIS	0	-0.073	0.102	46.080	0.000	0.000	0.000	0.000	0.000	0.000
72	B	62	ALA	0	0.111	-0.108	46.438	0.000	0.000	0.000	0.000	0.000	0.000
73	B	62	ALA	0	-0.086	0.115	46.663	0.000	0.000	0.000	0.000	0.000	0.000
74	B	63	ARG	0	0.010	-0.098	47.371	0.000	0.000	0.000	0.000	0.000	0.000
75	B	63	ARG	1	0.804	1.011	40.789	0.013	0.013	0.000	0.000	0.000	0.000
76	B	64	ARG	0	0.043	-0.044	48.517	0.000	0.000	0.000	0.000	0.000	0.000
77	B	64	ARG	1	0.973	0.983	43.865	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:26:PRO)