FMO DATABASE

FMODB ID: 66K6Z

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:

Apendix: None

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	39
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-160254.138491
FMO2-HF: Nuclear repulsion	143551.764315
FMO2-HF: Total energy	-16702.374176
FMO2-MP2: Total energy	-16752.359893

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.
-8.942	-4.557	0.255	-2.048	-2.591	0.009

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 : 0.041 / 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

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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	28	LEU	0	0.075	0.040	2.955	-4.882	-0.719	0.254	-1.995	-2.421	0.009
4	B	29	SER	0	-0.005	0.000	4.561	-1.564	-1.342	0.001	-0.053	-0.170	0.000
5	B	30	GLN	0	0.028	0.010	6.584	-0.672	-0.672	0.000	0.000	0.000	0.000
6	B	31	TYR	0	0.020	0.020	6.937	-0.327	-0.327	0.000	0.000	0.000	0.000
7	B	32	LYS	1	0.916	0.956	8.593	-0.450	-0.450	0.000	0.000	0.000	0.000
8	B	33	SER	0	-0.001	0.011	11.421	-0.029	-0.029	0.000	0.000	0.000	0.000
9	B	34	LYS	1	0.962	0.978	12.649	-0.589	-0.589	0.000	0.000	0.000	0.000
10	B	35	TYR	0	-0.016	-0.031	16.017	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	36	SER	0	0.058	0.016	18.006	-0.021	-0.021	0.000	0.000	0.000	0.000
12	B	37	SER	0	-0.016	0.006	19.274	-0.003	-0.003	0.000	0.000	0.000	0.000
13	B	38	LEU	0	-0.026	-0.052	20.627	-0.022	-0.022	0.000	0.000	0.000	0.000
14	B	39	GLU	-1	-0.855	-0.875	14.257	0.427	0.427	0.000	0.000	0.000	0.000
15	B	40	GLN	0	0.000	-0.019	15.473	-0.077	-0.077	0.000	0.000	0.000	0.000
16	B	41	SER	0	0.026	-0.007	15.315	-0.021	-0.021	0.000	0.000	0.000	0.000
17	B	42	GLU	-1	-0.718	-0.820	18.009	0.130	0.130	0.000	0.000	0.000	0.000
18	B	43	ARG	1	0.951	0.980	19.690	-0.236	-0.236	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.924	0.969	18.864	-0.179	-0.179	0.000	0.000	0.000	0.000
20	B	45	ARG	1	0.928	0.959	18.624	-0.128	-0.128	0.000	0.000	0.000	0.000
21	B	46	ARG	1	0.946	0.959	22.911	-0.160	-0.160	0.000	0.000	0.000	0.000
22	B	47	LEU	0	0.009	0.018	25.504	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	48	LEU	0	-0.023	-0.028	24.280	-0.010	-0.010	0.000	0.000	0.000	0.000
24	B	49	GLU	-1	-0.957	-0.970	26.317	0.067	0.067	0.000	0.000	0.000	0.000
25	B	50	LEU	0	0.019	0.013	28.502	-0.007	-0.007	0.000	0.000	0.000	0.000
26	B	51	GLN	0	0.015	-0.007	30.945	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	52	LYS	1	0.926	0.961	27.580	-0.043	-0.043	0.000	0.000	0.000	0.000
28	B	53	SER	0	0.023	0.028	32.868	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	54	LYS	1	0.882	0.931	34.649	-0.051	-0.051	0.000	0.000	0.000	0.000
30	B	55	ARG	1	0.980	0.987	32.543	-0.038	-0.038	0.000	0.000	0.000	0.000
31	B	56	LEU	0	-0.004	-0.003	36.214	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	57	ASP	-1	-0.850	-0.918	38.498	0.036	0.036	0.000	0.000	0.000	0.000
33	B	58	TYR	0	-0.018	-0.010	40.575	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	59	VAL	0	-0.013	-0.014	40.663	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	60	ASN	0	-0.005	-0.007	40.762	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	61	HIS	0	-0.039	-0.001	44.362	-0.002	-0.002	0.000	0.000	0.000	0.000
37	B	62	ALA	0	0.017	0.005	46.410	-0.001	-0.001	0.000	0.000	0.000	0.000
38	B	63	ARG	1	0.827	0.925	40.823	-0.017	-0.017	0.000	0.000	0.000	0.000
39	B	64	ARG	1	1.022	1.021	44.058	-0.016	-0.016	0.000	0.000	0.000	0.000

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