FMO DATABASE

FMODB ID: 49QMN

Calculation Name: 1QGK-B-Xray372

Preferred Name: Importin subunit alpha-2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1QGK

Chain ID: B

ChEMBL ID: CHEMBL1741187

UniProt ID: P52292

Base Structure: X-ray

Registration Date: 2023-06-22

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	44
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-187962.548944
FMO2-HF: Nuclear repulsion	169048.422063
FMO2-HF: Total energy	-18914.126881
FMO2-MP2: Total energy	-18968.736274

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:11:ALA)

Summations of interaction energy for fragment #1(B:11:ALA)

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.
-2.675	-1.319	-0.022	-0.617	-0.716	0.001

Interaction energy analysis for fragmet #1(B:11:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.018

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	B	13	ARG	1	0.962	0.973	3.819	-0.153	1.203	-0.022	-0.617	-0.716	0.001
4	B	14	LEU	0	0.109	0.047	6.598	-0.328	-0.328	0.000	0.000	0.000	0.000
5	B	15	HIS	0	0.026	0.018	7.711	-0.166	-0.166	0.000	0.000	0.000	0.000
6	B	16	ARG	1	0.933	0.951	9.950	-0.760	-0.760	0.000	0.000	0.000	0.000
7	B	17	PHE	0	0.024	0.019	11.815	-0.109	-0.109	0.000	0.000	0.000	0.000
8	B	18	LYS	1	0.969	0.983	13.392	-0.064	-0.064	0.000	0.000	0.000	0.000
9	B	19	ASN	0	0.016	-0.004	17.085	0.050	0.050	0.000	0.000	0.000	0.000
10	B	20	LYS	1	0.967	0.992	13.457	-0.220	-0.220	0.000	0.000	0.000	0.000
11	B	21	GLY	0	0.036	0.003	14.094	0.020	0.020	0.000	0.000	0.000	0.000
12	B	22	LYS	1	0.858	0.947	14.710	-0.247	-0.247	0.000	0.000	0.000	0.000
13	B	23	ASP	-1	-0.785	-0.895	16.533	0.363	0.363	0.000	0.000	0.000	0.000
14	B	24	SER	0	0.027	-0.005	18.909	0.012	0.012	0.000	0.000	0.000	0.000
15	B	25	THR	0	0.000	0.004	16.662	-0.029	-0.029	0.000	0.000	0.000	0.000
16	B	26	GLU	-1	-0.747	-0.867	16.477	0.488	0.488	0.000	0.000	0.000	0.000
17	B	27	MET	0	-0.076	-0.025	18.427	-0.030	-0.030	0.000	0.000	0.000	0.000
18	B	28	ARG	1	0.945	0.979	22.001	-0.234	-0.234	0.000	0.000	0.000	0.000
19	B	29	ARG	1	0.881	0.941	17.572	-0.467	-0.467	0.000	0.000	0.000	0.000
20	B	30	ARG	1	0.944	0.961	18.725	-0.360	-0.360	0.000	0.000	0.000	0.000
21	B	31	ARG	1	0.977	0.989	22.923	-0.207	-0.207	0.000	0.000	0.000	0.000
22	B	32	ILE	0	-0.027	-0.015	23.989	-0.019	-0.019	0.000	0.000	0.000	0.000
23	B	33	GLU	-1	-0.917	-0.951	22.160	0.306	0.306	0.000	0.000	0.000	0.000
24	B	34	VAL	0	0.063	0.025	25.524	-0.015	-0.015	0.000	0.000	0.000	0.000
25	B	35	ASN	0	-0.030	-0.014	28.452	-0.023	-0.023	0.000	0.000	0.000	0.000
26	B	36	VAL	0	-0.056	-0.032	27.277	-0.014	-0.014	0.000	0.000	0.000	0.000
27	B	37	GLU	-1	-0.911	-0.961	28.719	0.174	0.174	0.000	0.000	0.000	0.000
28	B	38	LEU	0	0.023	0.014	30.550	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	39	ARG	1	0.881	0.932	31.155	-0.152	-0.152	0.000	0.000	0.000	0.000
30	B	40	LYS	1	0.926	0.983	29.624	-0.176	-0.176	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.106	0.068	34.826	-0.007	-0.007	0.000	0.000	0.000	0.000
32	B	42	LYS	1	0.941	0.977	36.786	-0.113	-0.113	0.000	0.000	0.000	0.000
33	B	43	LYS	1	0.949	0.957	34.849	-0.125	-0.125	0.000	0.000	0.000	0.000
34	B	44	ASP	-1	-0.914	-0.977	35.936	0.115	0.115	0.000	0.000	0.000	0.000
35	B	45	ASP	-1	-0.899	-0.950	39.389	0.079	0.079	0.000	0.000	0.000	0.000
36	B	46	GLN	0	-0.032	-0.008	42.120	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	47	MET	0	-0.024	0.006	41.744	-0.006	-0.006	0.000	0.000	0.000	0.000
38	B	48	LEU	0	0.008	0.013	42.430	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	49	LYS	1	0.948	0.973	44.915	-0.073	-0.073	0.000	0.000	0.000	0.000
40	B	50	ARG	1	0.850	0.921	44.563	-0.075	-0.075	0.000	0.000	0.000	0.000
41	B	51	ARG	1	0.937	0.946	41.484	-0.083	-0.083	0.000	0.000	0.000	0.000
42	B	52	ASN	0	-0.003	0.028	48.877	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	53	VAL	0	0.009	0.002	45.589	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	54	SER	0	0.026	0.017	44.309	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:11:ALA)