FMO DATABASE

FMODB ID: YNMG2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-160572.461489
FMO2-HF: Nuclear repulsion	143877.94627
FMO2-HF: Total energy	-16694.515219
FMO2-MP2: Total energy	-16744.29625

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.
-5.917	-2.301	-0.001	-1.649	-1.966	0.003

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 : 0.056 / q_NPA : -0.001

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	0.893	1.058	3.443	0.498	1.070	0.006	-0.194	-0.384	0.000
4	B	28	LEU	0	0.157	-0.082	3.605	-3.382	-0.599	-0.004	-1.417	-1.362	0.003
5	B	28	LEU	0	-0.057	0.126	4.547	0.073	0.216	-0.001	-0.031	-0.111	0.000
6	B	29	SER	0	0.010	-0.086	5.458	-0.769	-0.651	-0.002	-0.007	-0.109	0.000
7	B	29	SER	0	-0.025	0.062	6.829	-0.015	-0.015	0.000	0.000	0.000	0.000
8	B	30	GLN	0	0.050	-0.113	7.346	-0.278	-0.278	0.000	0.000	0.000	0.000
9	B	30	GLN	0	-0.043	0.117	7.570	-0.313	-0.313	0.000	0.000	0.000	0.000
10	B	31	TYR	0	0.113	-0.071	7.950	-0.343	-0.343	0.000	0.000	0.000	0.000
11	B	31	TYR	0	-0.066	0.112	7.486	0.021	0.021	0.000	0.000	0.000	0.000
12	B	32	LYS	0	0.051	-0.077	9.197	0.015	0.015	0.000	0.000	0.000	0.000
13	B	32	LYS	1	0.848	1.048	12.873	-0.604	-0.604	0.000	0.000	0.000	0.000
14	B	33	SER	0	0.069	-0.101	12.301	0.025	0.025	0.000	0.000	0.000	0.000
15	B	33	SER	0	-0.026	0.088	12.125	-0.033	-0.033	0.000	0.000	0.000	0.000
16	B	34	LYS	0	0.062	-0.052	13.309	-0.061	-0.061	0.000	0.000	0.000	0.000
17	B	34	LYS	1	0.862	1.045	15.515	-0.515	-0.515	0.000	0.000	0.000	0.000
18	B	35	TYR	0	0.064	-0.107	15.863	0.008	0.008	0.000	0.000	0.000	0.000
19	B	35	TYR	0	-0.053	0.089	17.834	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	36	SER	0	0.063	-0.086	18.186	0.008	0.008	0.000	0.000	0.000	0.000
21	B	36	SER	0	-0.033	0.078	17.891	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	37	SER	0	0.042	-0.063	19.604	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	37	SER	0	-0.022	0.090	23.502	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	38	LEU	0	0.003	-0.119	20.520	-0.022	-0.022	0.000	0.000	0.000	0.000
25	B	38	LEU	0	-0.080	0.096	21.268	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	39	GLU	0	0.233	-0.021	16.150	0.007	0.007	0.000	0.000	0.000	0.000
27	B	39	GLU	-1	-0.878	-0.813	14.705	0.215	0.215	0.000	0.000	0.000	0.000
28	B	40	GLN	0	0.033	-0.129	16.160	-0.025	-0.025	0.000	0.000	0.000	0.000
29	B	40	GLN	0	-0.008	0.127	15.339	-0.029	-0.029	0.000	0.000	0.000	0.000
30	B	41	SER	0	0.029	-0.065	17.137	-0.023	-0.023	0.000	0.000	0.000	0.000
31	B	41	SER	0	-0.023	0.069	15.421	0.010	0.010	0.000	0.000	0.000	0.000
32	B	42	GLU	0	0.103	-0.113	18.286	-0.031	-0.031	0.000	0.000	0.000	0.000
33	B	42	GLU	-1	-0.830	-0.705	18.316	0.083	0.083	0.000	0.000	0.000	0.000
34	B	43	ARG	0	0.096	-0.087	19.991	-0.017	-0.017	0.000	0.000	0.000	0.000
35	B	43	ARG	1	0.805	1.028	20.660	-0.156	-0.156	0.000	0.000	0.000	0.000
36	B	44	ARG	0	0.032	-0.103	21.667	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	44	ARG	1	0.824	1.015	19.473	-0.080	-0.080	0.000	0.000	0.000	0.000
38	B	45	ARG	0	0.065	-0.091	21.732	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	45	ARG	1	0.837	1.034	18.789	-0.027	-0.027	0.000	0.000	0.000	0.000
40	B	46	ARG	0	0.143	-0.062	22.994	-0.012	-0.012	0.000	0.000	0.000	0.000
41	B	46	ARG	1	0.798	1.024	22.769	-0.094	-0.094	0.000	0.000	0.000	0.000
42	B	47	LEU	0	0.137	-0.073	25.725	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	47	LEU	0	-0.099	0.106	26.656	0.001	0.001	0.000	0.000	0.000	0.000
44	B	48	LEU	0	0.064	-0.114	26.468	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	48	LEU	0	-0.094	0.088	24.254	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	49	GLU	0	0.086	-0.114	27.083	-0.008	-0.008	0.000	0.000	0.000	0.000
47	B	49	GLU	-1	-1.025	-0.847	25.823	0.025	0.025	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.122	-0.113	28.537	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	50	LEU	0	-0.084	0.129	30.585	0.001	0.001	0.000	0.000	0.000	0.000
50	B	51	GLN	0	0.080	-0.118	30.982	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	GLN	0	-0.075	0.100	30.929	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	52	LYS	0	0.050	-0.093	31.447	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	52	LYS	1	0.865	1.067	27.214	0.013	0.013	0.000	0.000	0.000	0.000
54	B	53	SER	0	0.072	-0.061	32.770	-0.004	-0.004	0.000	0.000	0.000	0.000
55	B	53	SER	0	-0.053	0.076	33.256	0.002	0.002	0.000	0.000	0.000	0.000
56	B	54	LYS	0	0.021	-0.103	34.711	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	54	LYS	1	0.771	1.015	35.540	-0.021	-0.021	0.000	0.000	0.000	0.000
58	B	55	ARG	0	0.161	-0.063	36.316	0.000	0.000	0.000	0.000	0.000	0.000
59	B	55	ARG	1	0.864	1.049	32.411	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	56	LEU	0	0.093	-0.087	36.915	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	56	LEU	0	-0.109	0.095	35.880	0.000	0.000	0.000	0.000	0.000	0.000
62	B	57	ASP	0	0.075	-0.123	38.406	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	57	ASP	-1	-0.915	-0.809	38.799	0.014	0.014	0.000	0.000	0.000	0.000
64	B	58	TYR	0	0.148	-0.070	40.762	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	58	TYR	0	-0.093	0.097	41.472	0.000	0.000	0.000	0.000	0.000	0.000
66	B	59	VAL	0	0.087	-0.094	41.653	0.000	0.000	0.000	0.000	0.000	0.000
67	B	59	VAL	0	-0.090	0.094	41.069	0.000	0.000	0.000	0.000	0.000	0.000
68	B	60	ASN	0	0.017	-0.103	42.615	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	60	ASN	0	-0.051	0.087	40.611	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	61	HIS	0	0.130	-0.058	44.081	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	61	HIS	0	-0.124	0.075	45.682	0.001	0.001	0.000	0.000	0.000	0.000
72	B	62	ALA	0	0.105	-0.094	46.204	0.000	0.000	0.000	0.000	0.000	0.000
73	B	62	ALA	0	-0.095	0.103	46.193	0.000	0.000	0.000	0.000	0.000	0.000
74	B	63	ARG	0	-0.009	-0.101	47.189	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	63	ARG	1	0.811	1.009	41.269	0.007	0.007	0.000	0.000	0.000	0.000
76	B	64	ARG	0	-0.003	-0.085	48.476	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	64	ARG	1	0.926	0.961	44.086	0.003	0.003	0.000	0.000	0.000	0.000

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