FMO DATABASE

FMODB ID: Q89NY

Calculation Name: 3LWW-D-Xray313

Preferred Name: Importin subunit beta-1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3LWW

Chain ID: D

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:

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	27
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-98020.40299
FMO2-HF: Nuclear repulsion	86415.098894
FMO2-HF: Total energy	-11605.304096
FMO2-MP2: Total energy	-11640.045418

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(D:38:ACE )

Summations of interaction energy for fragment #1(D:38: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.
2.521	3.541	0.376	-0.698	-0.698	0.002

Interaction energy analysis for fragmet #1(D:38:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / 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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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	D	40	GLN	0	-0.020	-0.024	3.805	1.570	2.217	-0.006	-0.368	-0.273	0.001
4	D	41	SER	0	-0.044	-0.041	7.077	0.308	0.308	0.000	0.000	0.000	0.000
5	D	42	GLU	-1	-0.860	-0.928	2.598	1.116	1.489	0.382	-0.330	-0.425	0.001
6	D	43	ARG	1	1.061	1.022	5.523	0.540	0.540	0.000	0.000	0.000	0.000
7	D	44	ARG	1	0.933	0.972	7.330	0.479	0.479	0.000	0.000	0.000	0.000
8	D	45	ARG	1	0.972	0.991	6.271	-0.115	-0.115	0.000	0.000	0.000	0.000
9	D	46	ARG	1	0.971	1.002	6.033	-1.409	-1.409	0.000	0.000	0.000	0.000
10	D	47	LEU	0	-0.013	0.003	10.440	-0.008	-0.008	0.000	0.000	0.000	0.000
11	D	48	LEU	0	0.021	-0.008	13.141	-0.008	-0.008	0.000	0.000	0.000	0.000
12	D	49	GLU	-1	-0.917	-0.962	12.951	0.307	0.307	0.000	0.000	0.000	0.000
13	D	50	LEU	0	0.028	0.040	14.919	-0.016	-0.016	0.000	0.000	0.000	0.000
14	D	51	GLN	0	-0.002	-0.012	16.751	-0.021	-0.021	0.000	0.000	0.000	0.000
15	D	52	LYS	1	0.874	0.927	17.985	-0.060	-0.060	0.000	0.000	0.000	0.000
16	D	53	SER	0	0.024	0.006	18.230	-0.004	-0.004	0.000	0.000	0.000	0.000
17	D	54	LYS	1	0.959	0.985	20.376	-0.121	-0.121	0.000	0.000	0.000	0.000
18	D	55	ARG	1	0.925	0.971	21.386	-0.048	-0.048	0.000	0.000	0.000	0.000
19	D	56	LEU	0	-0.012	-0.016	24.017	-0.008	-0.008	0.000	0.000	0.000	0.000
20	D	57	ASP	-1	-0.873	-0.933	24.440	0.098	0.098	0.000	0.000	0.000	0.000
21	D	58	TYR	0	-0.018	0.004	26.955	-0.005	-0.005	0.000	0.000	0.000	0.000
22	D	59	VAL	0	-0.022	-0.031	28.501	-0.005	-0.005	0.000	0.000	0.000	0.000
23	D	60	ASN	0	-0.034	-0.039	28.515	-0.008	-0.008	0.000	0.000	0.000	0.000
24	D	61	HIS	0	0.021	0.024	31.518	0.001	0.001	0.000	0.000	0.000	0.000
25	D	62	ALA	0	-0.027	-0.005	33.315	-0.003	-0.003	0.000	0.000	0.000	0.000
26	D	63	ARG	1	0.840	0.927	29.738	-0.046	-0.046	0.000	0.000	0.000	0.000
27	D	64	ARG	0	0.044	0.048	32.332	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:38:ACE )