FMO DATABASE

FMODB ID: 2292R

Calculation Name: 2P8Q-B-Xray372

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: 2023-06-19

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	39
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-160102.472072
FMO2-HF: Nuclear repulsion	143400.79027
FMO2-HF: Total energy	-16701.681802
FMO2-MP2: Total energy	-16751.744311

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.
-4.214	-0.06	0.722	-2.084	-2.794	-0.002

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 : 0.067 / q_NPA : 0.011

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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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	28	LEU	0	0.059	0.035	2.296	-3.370	0.451	0.714	-1.994	-2.542	-0.001
4	B	29	SER	0	-0.003	0.000	3.733	-0.417	-0.084	0.008	-0.090	-0.252	-0.001
5	B	30	GLN	0	0.051	0.016	6.019	-0.203	-0.203	0.000	0.000	0.000	0.000
6	B	31	TYR	0	0.015	0.014	6.584	0.027	0.027	0.000	0.000	0.000	0.000
7	B	32	LYS	1	0.928	0.960	8.133	0.032	0.032	0.000	0.000	0.000	0.000
8	B	33	SER	0	-0.014	0.003	10.923	0.040	0.040	0.000	0.000	0.000	0.000
9	B	34	LYS	1	0.962	0.987	12.064	-0.142	-0.142	0.000	0.000	0.000	0.000
10	B	35	TYR	0	-0.013	-0.018	15.335	-0.019	-0.019	0.000	0.000	0.000	0.000
11	B	36	SER	0	0.034	-0.007	17.287	0.003	0.003	0.000	0.000	0.000	0.000
12	B	37	SER	0	-0.089	-0.058	18.917	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	38	LEU	0	0.065	0.013	20.349	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	39	GLU	-1	-0.849	-0.838	14.740	0.145	0.145	0.000	0.000	0.000	0.000
15	B	40	GLN	0	0.002	-0.041	15.291	-0.033	-0.033	0.000	0.000	0.000	0.000
16	B	41	SER	0	-0.021	-0.026	15.500	-0.014	-0.014	0.000	0.000	0.000	0.000
17	B	42	GLU	-1	-0.791	-0.899	18.061	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	43	ARG	1	0.979	1.000	19.756	-0.111	-0.111	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.919	0.967	18.282	-0.103	-0.103	0.000	0.000	0.000	0.000
20	B	45	ARG	1	0.956	0.984	17.970	0.018	0.018	0.000	0.000	0.000	0.000
21	B	46	ARG	1	0.998	0.997	22.959	-0.025	-0.025	0.000	0.000	0.000	0.000
22	B	47	LEU	0	0.006	0.019	25.562	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	48	LEU	0	-0.012	-0.024	24.539	-0.004	-0.004	0.000	0.000	0.000	0.000
24	B	49	GLU	-1	-0.958	-0.969	26.714	-0.009	-0.009	0.000	0.000	0.000	0.000
25	B	50	LEU	0	0.030	0.021	28.545	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	51	GLN	0	0.012	-0.007	30.749	-0.003	-0.003	0.000	0.000	0.000	0.000
27	B	52	LYS	1	0.923	0.956	28.359	0.002	0.002	0.000	0.000	0.000	0.000
28	B	53	SER	0	-0.009	0.014	32.889	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	54	LYS	1	1.006	0.993	34.690	-0.013	-0.013	0.000	0.000	0.000	0.000
30	B	55	ARG	1	0.958	0.973	32.501	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	56	LEU	0	-0.013	-0.004	36.504	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	57	ASP	-1	-0.886	-0.939	38.530	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	58	TYR	0	-0.056	-0.026	40.614	0.000	0.000	0.000	0.000	0.000	0.000
34	B	59	VAL	0	-0.034	-0.019	40.806	0.000	0.000	0.000	0.000	0.000	0.000
35	B	60	ASN	0	-0.019	-0.027	40.982	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	61	HIS	0	-0.031	0.003	44.391	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	62	ALA	0	0.008	0.001	46.438	0.000	0.000	0.000	0.000	0.000	0.000
38	B	63	ARG	1	0.873	0.951	40.789	0.005	0.005	0.000	0.000	0.000	0.000
39	B	64	ARG	1	1.018	1.018	43.865	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)