FMO DATABASE

FMODB ID: YQKL2

Calculation Name: 2P8Q-B-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	40
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-162017.355546
FMO2-HF: Nuclear repulsion	145164.319958
FMO2-HF: Total energy	-16853.035588
FMO2-MP2: Total energy	-16903.551018

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:25:ACE )

Summations of interaction energy for fragment #1(B:25:ACE )

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.
5.483	2.625	7.136	-2.014	-2.264	-0.003

Interaction energy analysis for fragmet #1(B:25:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.065 / q_NPA : 0.005

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	27	ARG	1	0.965	0.980	3.835	1.269	2.102	0.005	-0.364	-0.474	0.000
4	B	28	LEU	0	0.026	0.031	2.075	3.331	-0.413	7.074	-1.746	-1.584	-0.003
5	B	29	SER	0	-0.019	-0.006	3.563	0.503	0.556	0.057	0.096	-0.206	0.000
6	B	30	GLN	0	0.051	0.014	6.492	0.086	0.086	0.000	0.000	0.000	0.000
7	B	31	TYR	0	0.012	0.013	5.610	0.148	0.148	0.000	0.000	0.000	0.000
8	B	32	LYS	1	0.925	0.958	7.478	-0.264	-0.264	0.000	0.000	0.000	0.000
9	B	33	SER	0	-0.013	0.004	10.622	-0.008	-0.008	0.000	0.000	0.000	0.000
10	B	34	LYS	1	0.962	0.987	11.912	-0.018	-0.018	0.000	0.000	0.000	0.000
11	B	35	TYR	0	-0.011	-0.017	15.087	-0.020	-0.020	0.000	0.000	0.000	0.000
12	B	36	SER	0	0.029	-0.010	17.281	0.029	0.029	0.000	0.000	0.000	0.000
13	B	37	SER	0	-0.087	-0.057	18.905	-0.012	-0.012	0.000	0.000	0.000	0.000
14	B	38	LEU	0	0.064	0.013	20.198	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	39	GLU	-1	-0.847	-0.839	14.775	-0.177	-0.177	0.000	0.000	0.000	0.000
16	B	40	GLN	0	0.000	-0.041	16.144	0.034	0.034	0.000	0.000	0.000	0.000
17	B	41	SER	0	-0.021	-0.026	17.203	0.023	0.023	0.000	0.000	0.000	0.000
18	B	42	GLU	-1	-0.790	-0.898	18.925	-0.128	-0.128	0.000	0.000	0.000	0.000
19	B	43	ARG	1	0.977	0.999	20.711	0.101	0.101	0.000	0.000	0.000	0.000
20	B	44	ARG	1	0.920	0.967	19.866	0.161	0.161	0.000	0.000	0.000	0.000
21	B	45	ARG	1	0.955	0.983	19.889	0.176	0.176	0.000	0.000	0.000	0.000
22	B	46	ARG	1	0.998	0.997	24.146	0.088	0.088	0.000	0.000	0.000	0.000
23	B	47	LEU	0	0.007	0.019	26.766	0.007	0.007	0.000	0.000	0.000	0.000
24	B	48	LEU	0	-0.011	-0.024	26.687	0.005	0.005	0.000	0.000	0.000	0.000
25	B	49	GLU	-1	-0.960	-0.969	28.331	-0.079	-0.079	0.000	0.000	0.000	0.000
26	B	50	LEU	0	0.027	0.019	30.353	0.007	0.007	0.000	0.000	0.000	0.000
27	B	51	GLN	0	0.012	-0.008	32.501	0.002	0.002	0.000	0.000	0.000	0.000
28	B	52	LYS	1	0.922	0.955	31.063	0.089	0.089	0.000	0.000	0.000	0.000
29	B	53	SER	0	-0.009	0.014	34.731	0.004	0.004	0.000	0.000	0.000	0.000
30	B	54	LYS	1	1.004	0.992	36.522	0.048	0.048	0.000	0.000	0.000	0.000
31	B	55	ARG	1	0.955	0.971	34.903	0.064	0.064	0.000	0.000	0.000	0.000
32	B	56	LEU	0	-0.015	-0.005	38.723	0.002	0.002	0.000	0.000	0.000	0.000
33	B	57	ASP	-1	-0.887	-0.938	40.724	-0.040	-0.040	0.000	0.000	0.000	0.000
34	B	58	TYR	0	-0.061	-0.028	42.513	0.002	0.002	0.000	0.000	0.000	0.000
35	B	59	VAL	0	-0.042	-0.025	43.281	0.001	0.001	0.000	0.000	0.000	0.000
36	B	60	ASN	0	-0.024	-0.030	43.158	0.001	0.001	0.000	0.000	0.000	0.000
37	B	61	HIS	0	-0.029	0.008	46.612	0.002	0.002	0.000	0.000	0.000	0.000
38	B	62	ALA	0	0.004	0.000	48.630	0.001	0.001	0.000	0.000	0.000	0.000
39	B	63	ARG	1	0.841	0.929	43.455	0.041	0.041	0.000	0.000	0.000	0.000
40	B	64	ARG	0	0.081	0.055	46.091	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:25:ACE )