FMO DATABASE

FMODB ID: 52RLZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-187963.116849
FMO2-HF: Nuclear repulsion	169048.662881
FMO2-HF: Total energy	-18914.453968
FMO2-MP2: Total energy	-18969.039032

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.
-2.579	-1.236	-0.021	-0.606	-0.715	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 : 0.040 / q_NPA : 0.014

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	0.969	0.974	3.819	-0.040	1.303	-0.021	-0.606	-0.715	0.001
4	B	14	LEU	0	0.109	0.049	6.585	-0.310	-0.310	0.000	0.000	0.000	0.000
5	B	15	HIS	0	0.018	0.017	7.575	-0.213	-0.213	0.000	0.000	0.000	0.000
6	B	16	ARG	1	0.941	0.955	9.956	-0.723	-0.723	0.000	0.000	0.000	0.000
7	B	17	PHE	0	0.022	0.017	11.801	-0.106	-0.106	0.000	0.000	0.000	0.000
8	B	18	LYS	1	0.974	0.982	13.386	-0.057	-0.057	0.000	0.000	0.000	0.000
9	B	19	ASN	0	0.045	0.023	17.073	0.055	0.055	0.000	0.000	0.000	0.000
10	B	20	LYS	1	0.978	1.000	13.375	-0.222	-0.222	0.000	0.000	0.000	0.000
11	B	21	GLY	0	0.031	0.003	14.092	0.020	0.020	0.000	0.000	0.000	0.000
12	B	22	LYS	1	0.831	0.922	14.710	-0.255	-0.255	0.000	0.000	0.000	0.000
13	B	23	ASP	-1	-0.722	-0.859	16.891	0.323	0.323	0.000	0.000	0.000	0.000
14	B	24	SER	0	0.008	-0.002	18.864	0.000	0.000	0.000	0.000	0.000	0.000
15	B	25	THR	0	-0.025	-0.027	16.837	-0.027	-0.027	0.000	0.000	0.000	0.000
16	B	26	GLU	-1	-0.721	-0.820	16.425	0.483	0.483	0.000	0.000	0.000	0.000
17	B	27	MET	0	-0.052	-0.017	18.427	-0.027	-0.027	0.000	0.000	0.000	0.000
18	B	28	ARG	1	0.931	0.975	21.905	-0.234	-0.234	0.000	0.000	0.000	0.000
19	B	29	ARG	1	0.801	0.865	17.565	-0.449	-0.449	0.000	0.000	0.000	0.000
20	B	30	ARG	1	0.891	0.927	18.089	-0.386	-0.386	0.000	0.000	0.000	0.000
21	B	31	ARG	1	0.959	0.984	22.923	-0.198	-0.198	0.000	0.000	0.000	0.000
22	B	32	ILE	0	0.001	0.000	23.983	-0.020	-0.020	0.000	0.000	0.000	0.000
23	B	33	GLU	-1	-0.836	-0.897	21.644	0.330	0.330	0.000	0.000	0.000	0.000
24	B	34	VAL	0	0.048	0.015	25.524	-0.015	-0.015	0.000	0.000	0.000	0.000
25	B	35	ASN	0	-0.073	-0.044	28.452	-0.024	-0.024	0.000	0.000	0.000	0.000
26	B	36	VAL	0	-0.028	-0.021	27.401	-0.014	-0.014	0.000	0.000	0.000	0.000
27	B	37	GLU	-1	-0.920	-0.959	28.691	0.177	0.177	0.000	0.000	0.000	0.000
28	B	38	LEU	0	0.015	0.010	30.550	-0.014	-0.014	0.000	0.000	0.000	0.000
29	B	39	ARG	1	0.913	0.944	30.913	-0.152	-0.152	0.000	0.000	0.000	0.000
30	B	40	LYS	1	0.954	0.994	29.888	-0.173	-0.173	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.075	0.053	34.831	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	42	LYS	1	0.943	0.981	36.786	-0.112	-0.112	0.000	0.000	0.000	0.000
33	B	43	LYS	1	0.942	0.955	34.854	-0.124	-0.124	0.000	0.000	0.000	0.000
34	B	44	ASP	-1	-0.903	-0.973	35.865	0.114	0.114	0.000	0.000	0.000	0.000
35	B	45	ASP	-1	-0.831	-0.897	39.430	0.077	0.077	0.000	0.000	0.000	0.000
36	B	46	GLN	0	0.011	0.012	42.120	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	47	MET	0	-0.029	-0.014	41.745	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	48	LEU	0	-0.015	0.000	42.599	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	49	LYS	1	0.860	0.910	44.957	-0.078	-0.078	0.000	0.000	0.000	0.000
40	B	50	ARG	1	0.848	0.932	44.617	-0.075	-0.075	0.000	0.000	0.000	0.000
41	B	51	ARG	1	0.944	0.958	41.600	-0.083	-0.083	0.000	0.000	0.000	0.000
42	B	52	ASN	0	-0.016	0.018	48.914	-0.002	-0.002	0.000	0.000	0.000	0.000
43	B	53	VAL	0	0.020	0.000	45.868	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	54	SER	0	0.011	0.021	44.525	-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)