FMO DATABASE

FMODB ID: 39RLL

Calculation Name: 5LSK-P-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LSK

Chain ID: P

ChEMBL ID:

UniProt ID: Q03188

Base Structure: X-ray

Registration Date: 2023-09-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	43
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-163055.791692
FMO2-HF: Nuclear repulsion	144843.310972
FMO2-HF: Total energy	-18212.48072
FMO2-MP2: Total energy	-18264.589016

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(P:6:LEU)

Summations of interaction energy for fragment #1(P:6:LEU)

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.
0.468	4.222	0.106	-1.695	-2.165	0.004

Interaction energy analysis for fragmet #1(P:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.003

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	P	8	HIS	0	-0.032	0.006	2.871	-1.290	2.314	0.107	-1.687	-2.024	0.004
4	P	9	LEU	0	0.018	0.001	4.844	1.006	1.156	-0.001	-0.008	-0.141	0.000
5	P	10	LYS	1	0.927	0.968	7.404	0.031	0.031	0.000	0.000	0.000	0.000
6	P	11	ASN	0	0.062	0.014	11.176	-0.016	-0.016	0.000	0.000	0.000	0.000
7	P	12	GLY	0	-0.056	-0.021	13.159	0.034	0.034	0.000	0.000	0.000	0.000
8	P	13	TYR	0	-0.005	-0.013	15.725	0.020	0.020	0.000	0.000	0.000	0.000
9	P	14	ARG	1	0.966	0.991	17.848	0.155	0.155	0.000	0.000	0.000	0.000
10	P	15	ARG	1	1.004	1.001	21.544	0.163	0.163	0.000	0.000	0.000	0.000
11	P	16	ARG	1	1.005	0.998	23.796	0.087	0.087	0.000	0.000	0.000	0.000
12	P	17	PHE	0	-0.003	-0.015	24.337	-0.008	-0.008	0.000	0.000	0.000	0.000
13	P	18	CYS	0	-0.011	0.006	26.271	0.004	0.004	0.000	0.000	0.000	0.000
14	P	19	ARG	1	0.984	0.983	25.780	-0.022	-0.022	0.000	0.000	0.000	0.000
15	P	20	PRO	0	0.003	0.022	29.405	-0.006	-0.006	0.000	0.000	0.000	0.000
16	P	21	SER	0	0.029	-0.023	32.047	0.000	0.000	0.000	0.000	0.000	0.000
17	P	22	ARG	1	0.726	0.927	34.716	-0.007	-0.007	0.000	0.000	0.000	0.000
18	P	23	ALA	0	0.012	-0.018	36.780	-0.002	-0.002	0.000	0.000	0.000	0.000
19	P	24	ARG	1	0.879	0.912	39.486	-0.019	-0.019	0.000	0.000	0.000	0.000
20	P	25	ASP	-1	-0.804	-0.873	37.855	-0.007	-0.007	0.000	0.000	0.000	0.000
21	P	26	ILE	0	0.029	0.028	37.914	0.001	0.001	0.000	0.000	0.000	0.000
22	P	27	ASN	0	-0.008	-0.033	36.543	-0.002	-0.002	0.000	0.000	0.000	0.000
23	P	28	THR	0	0.006	-0.015	36.872	-0.002	-0.002	0.000	0.000	0.000	0.000
24	P	29	GLU	-1	-0.812	-0.880	38.801	0.019	0.019	0.000	0.000	0.000	0.000
25	P	30	GLN	0	-0.011	-0.017	41.062	0.001	0.001	0.000	0.000	0.000	0.000
26	P	31	GLY	0	0.034	0.026	40.489	0.000	0.000	0.000	0.000	0.000	0.000
27	P	32	GLN	0	-0.045	-0.034	39.864	-0.001	-0.001	0.000	0.000	0.000	0.000
28	P	33	ASN	0	-0.013	-0.010	39.874	0.001	0.001	0.000	0.000	0.000	0.000
29	P	34	VAL	0	0.009	0.011	35.039	0.003	0.003	0.000	0.000	0.000	0.000
30	P	35	LEU	0	0.024	0.001	34.128	0.004	0.004	0.000	0.000	0.000	0.000
31	P	36	GLU	-1	-0.870	-0.923	33.554	0.066	0.066	0.000	0.000	0.000	0.000
32	P	37	ILE	0	0.026	0.005	32.813	0.003	0.003	0.000	0.000	0.000	0.000
33	P	38	LEU	0	-0.052	-0.022	28.967	0.002	0.002	0.000	0.000	0.000	0.000
34	P	39	GLN	0	-0.023	-0.028	29.074	0.009	0.009	0.000	0.000	0.000	0.000
35	P	40	ASP	-1	-0.917	-0.943	29.775	0.094	0.094	0.000	0.000	0.000	0.000
36	P	41	CYS	0	-0.129	-0.057	27.013	-0.004	-0.004	0.000	0.000	0.000	0.000
37	P	42	PHE	0	-0.083	-0.039	22.790	0.006	0.006	0.000	0.000	0.000	0.000
38	P	43	GLU	-1	-0.897	-0.950	25.074	0.171	0.171	0.000	0.000	0.000	0.000
39	P	44	GLU	-1	-0.853	-0.895	25.541	0.088	0.088	0.000	0.000	0.000	0.000
40	P	45	LYS	1	0.817	0.880	23.982	-0.119	-0.119	0.000	0.000	0.000	0.000
41	P	46	SER	0	-0.049	-0.033	19.579	0.001	0.001	0.000	0.000	0.000	0.000
42	P	47	LEU	0	0.022	0.019	21.379	-0.004	-0.004	0.000	0.000	0.000	0.000
43	P	48	ALA	0	0.004	0.015	17.845	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:6:LEU)