FMO DATABASE

FMODB ID: 5NQ6Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-160245.992794
FMO2-HF: Nuclear repulsion	143551.764315
FMO2-HF: Total energy	-16694.228479
FMO2-MP2: Total energy	-16744.01895

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.
-8.104	-3.027	0.29	-2.34	-3.024	0.009

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 : 0.051 / 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	0.884	1.055	3.363	0.314	0.925	0.010	-0.235	-0.385	0.000
4	B	28	LEU	0	0.185	-0.070	2.955	-4.877	-1.226	0.245	-1.775	-2.121	0.007
5	B	28	LEU	0	-0.051	0.135	3.708	-0.193	0.396	0.033	-0.278	-0.343	0.002
6	B	29	SER	0	0.017	-0.084	4.561	-1.161	-0.935	0.002	-0.052	-0.175	0.000
7	B	29	SER	0	-0.019	0.066	6.982	-0.039	-0.039	0.000	0.000	0.000	0.000
8	B	30	GLN	0	0.073	-0.109	6.584	-0.283	-0.283	0.000	0.000	0.000	0.000
9	B	30	GLN	0	-0.051	0.119	7.172	-0.293	-0.293	0.000	0.000	0.000	0.000
10	B	31	TYR	0	0.095	-0.079	7.266	-0.343	-0.343	0.000	0.000	0.000	0.000
11	B	31	TYR	0	-0.074	0.109	6.937	0.007	0.007	0.000	0.000	0.000	0.000
12	B	32	LYS	0	0.054	-0.071	8.593	0.066	0.066	0.000	0.000	0.000	0.000
13	B	32	LYS	1	0.853	1.049	12.270	-0.449	-0.449	0.000	0.000	0.000	0.000
14	B	33	SER	0	0.053	-0.106	11.421	0.024	0.024	0.000	0.000	0.000	0.000
15	B	33	SER	0	-0.043	0.089	11.575	-0.033	-0.033	0.000	0.000	0.000	0.000
16	B	34	LYS	0	0.129	-0.022	12.649	-0.065	-0.065	0.000	0.000	0.000	0.000
17	B	34	LYS	1	0.806	1.012	15.139	-0.467	-0.467	0.000	0.000	0.000	0.000
18	B	35	TYR	0	0.077	-0.128	16.017	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	35	TYR	0	-0.055	0.091	17.735	-0.012	-0.012	0.000	0.000	0.000	0.000
20	B	36	SER	0	0.049	-0.078	18.006	-0.013	-0.013	0.000	0.000	0.000	0.000
21	B	36	SER	0	-0.047	0.073	18.012	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	37	SER	0	0.024	-0.084	19.274	0.002	0.002	0.000	0.000	0.000	0.000
23	B	37	SER	0	-0.021	0.092	23.541	-0.003	-0.003	0.000	0.000	0.000	0.000
24	B	38	LEU	0	0.056	-0.132	20.627	-0.022	-0.022	0.000	0.000	0.000	0.000
25	B	38	LEU	0	-0.126	0.082	21.283	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	39	GLU	0	0.197	-0.011	16.122	0.019	0.019	0.000	0.000	0.000	0.000
27	B	39	GLU	-1	-0.980	-0.847	14.257	0.346	0.346	0.000	0.000	0.000	0.000
28	B	40	GLN	0	0.003	-0.117	16.618	-0.034	-0.034	0.000	0.000	0.000	0.000
29	B	40	GLN	0	-0.030	0.076	15.473	-0.030	-0.030	0.000	0.000	0.000	0.000
30	B	41	SER	0	0.082	-0.067	17.043	-0.026	-0.026	0.000	0.000	0.000	0.000
31	B	41	SER	0	0.007	0.079	15.315	0.013	0.013	0.000	0.000	0.000	0.000
32	B	42	GLU	0	0.067	-0.135	18.229	-0.034	-0.034	0.000	0.000	0.000	0.000
33	B	42	GLU	-1	-0.825	-0.696	18.009	0.124	0.124	0.000	0.000	0.000	0.000
34	B	43	ARG	0	0.085	-0.084	19.690	-0.019	-0.019	0.000	0.000	0.000	0.000
35	B	43	ARG	1	0.879	1.082	20.713	-0.186	-0.186	0.000	0.000	0.000	0.000
36	B	44	ARG	0	0.058	-0.081	21.621	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	44	ARG	1	0.865	1.052	18.864	-0.134	-0.134	0.000	0.000	0.000	0.000
38	B	45	ARG	0	0.076	-0.105	21.617	-0.013	-0.013	0.000	0.000	0.000	0.000
39	B	45	ARG	1	0.874	1.063	18.624	-0.072	-0.072	0.000	0.000	0.000	0.000
40	B	46	ARG	0	0.106	-0.069	22.911	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	46	ARG	1	0.818	1.026	22.923	-0.116	-0.116	0.000	0.000	0.000	0.000
42	B	47	LEU	0	0.128	-0.081	25.504	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	47	LEU	0	-0.099	0.104	26.666	0.001	0.001	0.000	0.000	0.000	0.000
44	B	48	LEU	0	0.052	-0.120	26.378	-0.005	-0.005	0.000	0.000	0.000	0.000
45	B	48	LEU	0	-0.102	0.082	24.280	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	49	GLU	0	0.080	-0.131	26.991	-0.009	-0.009	0.000	0.000	0.000	0.000
47	B	49	GLU	-1	-0.989	-0.824	26.317	0.052	0.052	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.077	-0.123	28.502	-0.007	-0.007	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.071	0.130	30.514	0.001	0.001	0.000	0.000	0.000	0.000
50	B	51	GLN	0	0.086	-0.129	30.986	-0.004	-0.004	0.000	0.000	0.000	0.000
51	B	51	GLN	0	-0.072	0.109	30.945	-0.003	-0.003	0.000	0.000	0.000	0.000
52	B	52	LYS	0	0.031	-0.112	31.509	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	52	LYS	1	0.888	1.072	27.580	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	53	SER	0	0.064	-0.051	32.868	-0.005	-0.005	0.000	0.000	0.000	0.000
55	B	53	SER	0	-0.012	0.094	33.166	0.001	0.001	0.000	0.000	0.000	0.000
56	B	54	LYS	0	-0.011	-0.116	34.649	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	54	LYS	1	0.800	1.038	35.563	-0.035	-0.035	0.000	0.000	0.000	0.000
58	B	55	ARG	0	0.166	-0.054	36.145	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	55	ARG	1	0.853	1.041	32.543	-0.022	-0.022	0.000	0.000	0.000	0.000
60	B	56	LEU	0	0.099	-0.086	36.837	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	56	LEU	0	-0.104	0.099	36.214	0.000	0.000	0.000	0.000	0.000	0.000
62	B	57	ASP	0	0.050	-0.140	38.498	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	57	ASP	-1	-0.891	-0.814	38.876	0.027	0.027	0.000	0.000	0.000	0.000
64	B	58	TYR	0	0.124	-0.061	40.575	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	58	TYR	0	-0.109	0.086	41.216	0.000	0.000	0.000	0.000	0.000	0.000
66	B	59	VAL	0	0.072	-0.098	41.527	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	59	VAL	0	-0.139	0.069	40.663	0.000	0.000	0.000	0.000	0.000	0.000
68	B	60	ASN	0	0.034	-0.080	42.621	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	60	ASN	0	-0.066	0.072	40.762	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	61	HIS	0	0.083	-0.077	44.362	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	61	HIS	0	-0.080	0.092	45.899	0.000	0.000	0.000	0.000	0.000	0.000
72	B	62	ALA	0	0.126	-0.091	46.410	0.000	0.000	0.000	0.000	0.000	0.000
73	B	62	ALA	0	-0.090	0.107	46.607	0.000	0.000	0.000	0.000	0.000	0.000
74	B	63	ARG	0	0.040	-0.079	47.294	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	63	ARG	1	0.750	0.979	40.823	-0.006	-0.006	0.000	0.000	0.000	0.000
76	B	64	ARG	0	0.036	-0.063	48.494	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	64	ARG	1	0.966	0.981	44.058	-0.007	-0.007	0.000	0.000	0.000	0.000

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