FMO DATABASE

FMODB ID: YZ9K2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-187917.096276
FMO2-HF: Nuclear repulsion	169002.434335
FMO2-HF: Total energy	-18914.661942
FMO2-MP2: Total energy	-18969.239178

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.
-2.012	-0.721	-0.017	-0.649	-0.625	0.002

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 : 0.050 / q_NPA : 0.019

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	0.976	0.966	3.872	0.439	1.730	-0.017	-0.649	-0.625	0.002
4	B	14	LEU	0	0.076	0.032	7.015	-0.216	-0.216	0.000	0.000	0.000	0.000
5	B	15	HIS	0	0.036	0.023	7.796	-0.271	-0.271	0.000	0.000	0.000	0.000
6	B	16	ARG	1	0.959	0.969	10.674	-0.659	-0.659	0.000	0.000	0.000	0.000
7	B	17	PHE	0	0.034	0.023	12.403	-0.096	-0.096	0.000	0.000	0.000	0.000
8	B	18	LYS	1	0.985	0.994	13.942	-0.075	-0.075	0.000	0.000	0.000	0.000
9	B	19	ASN	0	0.050	0.010	17.663	0.041	0.041	0.000	0.000	0.000	0.000
10	B	20	LYS	1	0.967	1.001	13.370	-0.217	-0.217	0.000	0.000	0.000	0.000
11	B	21	GLY	0	0.015	0.010	14.354	0.029	0.029	0.000	0.000	0.000	0.000
12	B	22	LYS	1	0.835	0.914	14.940	-0.241	-0.241	0.000	0.000	0.000	0.000
13	B	23	ASP	-1	-0.736	-0.852	16.847	0.306	0.306	0.000	0.000	0.000	0.000
14	B	24	SER	0	0.011	0.006	18.904	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	25	THR	0	-0.013	-0.038	17.316	-0.028	-0.028	0.000	0.000	0.000	0.000
16	B	26	GLU	-1	-0.713	-0.800	16.669	0.458	0.458	0.000	0.000	0.000	0.000
17	B	27	MET	0	-0.029	-0.013	18.666	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	28	ARG	1	0.916	0.986	21.237	-0.244	-0.244	0.000	0.000	0.000	0.000
19	B	29	ARG	1	0.765	0.822	17.721	-0.427	-0.427	0.000	0.000	0.000	0.000
20	B	30	ARG	1	0.897	0.919	18.296	-0.375	-0.375	0.000	0.000	0.000	0.000
21	B	31	ARG	1	0.931	0.960	23.310	-0.193	-0.193	0.000	0.000	0.000	0.000
22	B	32	ILE	0	0.002	0.014	23.818	-0.018	-0.018	0.000	0.000	0.000	0.000
23	B	33	GLU	-1	-0.802	-0.879	21.701	0.321	0.321	0.000	0.000	0.000	0.000
24	B	34	VAL	0	0.047	0.016	25.396	-0.013	-0.013	0.000	0.000	0.000	0.000
25	B	35	ASN	0	-0.038	-0.023	28.394	-0.024	-0.024	0.000	0.000	0.000	0.000
26	B	36	VAL	0	-0.018	-0.010	27.326	-0.013	-0.013	0.000	0.000	0.000	0.000
27	B	37	GLU	-1	-0.803	-0.884	28.863	0.168	0.168	0.000	0.000	0.000	0.000
28	B	38	LEU	0	-0.011	-0.011	30.732	-0.013	-0.013	0.000	0.000	0.000	0.000
29	B	39	ARG	1	0.904	0.932	32.172	-0.145	-0.145	0.000	0.000	0.000	0.000
30	B	40	LYS	1	0.869	0.941	28.782	-0.178	-0.178	0.000	0.000	0.000	0.000
31	B	41	ALA	0	0.031	0.025	34.832	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	42	LYS	1	0.924	0.957	36.911	-0.106	-0.106	0.000	0.000	0.000	0.000
33	B	43	LYS	1	0.903	0.964	34.984	-0.120	-0.120	0.000	0.000	0.000	0.000
34	B	44	ASP	-1	-0.865	-0.945	36.229	0.107	0.107	0.000	0.000	0.000	0.000
35	B	45	ASP	-1	-0.807	-0.886	39.717	0.074	0.074	0.000	0.000	0.000	0.000
36	B	46	GLN	0	0.062	0.036	42.281	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	47	MET	0	-0.012	-0.009	41.900	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	48	LEU	0	-0.040	-0.009	42.935	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	49	LYS	1	0.860	0.902	45.052	-0.075	-0.075	0.000	0.000	0.000	0.000
40	B	50	ARG	1	0.857	0.920	44.984	-0.071	-0.071	0.000	0.000	0.000	0.000
41	B	51	ARG	1	0.917	0.952	41.304	-0.081	-0.081	0.000	0.000	0.000	0.000
42	B	52	ASN	0	-0.028	0.013	48.784	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	53	VAL	0	0.014	0.004	45.947	-0.001	-0.001	0.000	0.000	0.000	0.000
44	B	54	SER	0	0.008	0.013	45.142	0.000	0.000	0.000	0.000	0.000	0.000

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