FMO DATABASE

FMODB ID: JLGN9

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	OptH
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	-162851.229079
FMO2-HF: Nuclear repulsion	144639.255622
FMO2-HF: Total energy	-18211.973457
FMO2-MP2: Total energy	-18264.116884

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.
0.168	3.591	0.058	-1.53	-1.95	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 : 0.017 / q_NPA : -0.007

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	-0.029	0.005	2.986	-1.679	1.595	0.059	-1.523	-1.809	0.004
4	P	9	LEU	0	0.027	0.004	4.842	1.098	1.247	-0.001	-0.007	-0.141	0.000
5	P	10	LYS	1	0.924	0.967	7.397	0.017	0.017	0.000	0.000	0.000	0.000
6	P	11	ASN	0	0.069	0.021	11.169	0.028	0.028	0.000	0.000	0.000	0.000
7	P	12	GLY	0	-0.069	-0.029	13.147	0.034	0.034	0.000	0.000	0.000	0.000
8	P	13	TYR	0	-0.008	-0.018	16.081	0.020	0.020	0.000	0.000	0.000	0.000
9	P	14	ARG	1	0.965	0.994	17.836	0.128	0.128	0.000	0.000	0.000	0.000
10	P	15	ARG	1	1.010	1.004	21.533	0.147	0.147	0.000	0.000	0.000	0.000
11	P	16	ARG	1	0.996	0.991	23.780	0.080	0.080	0.000	0.000	0.000	0.000
12	P	17	PHE	0	0.003	-0.007	24.156	-0.010	-0.010	0.000	0.000	0.000	0.000
13	P	18	CYS	0	-0.019	-0.003	26.264	0.005	0.005	0.000	0.000	0.000	0.000
14	P	19	ARG	1	0.998	0.989	26.480	-0.041	-0.041	0.000	0.000	0.000	0.000
15	P	20	PRO	0	0.001	0.021	29.397	-0.006	-0.006	0.000	0.000	0.000	0.000
16	P	21	SER	0	0.021	-0.019	32.035	0.001	0.001	0.000	0.000	0.000	0.000
17	P	22	ARG	1	0.796	0.978	34.704	-0.013	-0.013	0.000	0.000	0.000	0.000
18	P	23	ALA	0	0.010	-0.014	36.822	-0.002	-0.002	0.000	0.000	0.000	0.000
19	P	24	ARG	1	0.900	0.915	39.723	-0.027	-0.027	0.000	0.000	0.000	0.000
20	P	25	ASP	-1	-0.806	-0.873	37.828	0.000	0.000	0.000	0.000	0.000	0.000
21	P	26	ILE	0	0.058	0.037	38.425	0.001	0.001	0.000	0.000	0.000	0.000
22	P	27	ASN	0	-0.003	-0.029	36.791	-0.002	-0.002	0.000	0.000	0.000	0.000
23	P	28	THR	0	-0.013	-0.030	36.725	-0.003	-0.003	0.000	0.000	0.000	0.000
24	P	29	GLU	-1	-0.905	-0.933	38.834	0.023	0.023	0.000	0.000	0.000	0.000
25	P	30	GLN	0	0.000	-0.014	41.090	0.001	0.001	0.000	0.000	0.000	0.000
26	P	31	GLY	0	0.026	0.021	40.533	0.000	0.000	0.000	0.000	0.000	0.000
27	P	32	GLN	0	0.012	-0.007	39.908	0.000	0.000	0.000	0.000	0.000	0.000
28	P	33	ASN	0	0.011	-0.001	39.895	0.001	0.001	0.000	0.000	0.000	0.000
29	P	34	VAL	0	-0.023	0.001	35.093	0.003	0.003	0.000	0.000	0.000	0.000
30	P	35	LEU	0	0.022	-0.007	34.159	0.004	0.004	0.000	0.000	0.000	0.000
31	P	36	GLU	-1	-0.912	-0.942	33.599	0.078	0.078	0.000	0.000	0.000	0.000
32	P	37	ILE	0	0.000	0.000	32.789	0.003	0.003	0.000	0.000	0.000	0.000
33	P	38	LEU	0	-0.069	-0.035	28.834	0.003	0.003	0.000	0.000	0.000	0.000
34	P	39	GLN	0	-0.023	-0.030	29.130	0.007	0.007	0.000	0.000	0.000	0.000
35	P	40	ASP	-1	-0.899	-0.931	29.858	0.106	0.106	0.000	0.000	0.000	0.000
36	P	41	CYS	0	-0.120	-0.043	28.021	0.000	0.000	0.000	0.000	0.000	0.000
37	P	42	PHE	0	-0.071	-0.039	23.065	0.010	0.010	0.000	0.000	0.000	0.000
38	P	43	GLU	-1	-0.921	-0.965	25.302	0.177	0.177	0.000	0.000	0.000	0.000
39	P	44	GLU	-1	-0.890	-0.915	25.696	0.102	0.102	0.000	0.000	0.000	0.000
40	P	45	LYS	1	0.909	0.933	23.537	-0.137	-0.137	0.000	0.000	0.000	0.000
41	P	46	SER	0	-0.087	-0.059	19.636	0.006	0.006	0.000	0.000	0.000	0.000
42	P	47	LEU	0	0.035	0.021	21.355	-0.007	-0.007	0.000	0.000	0.000	0.000
43	P	48	ALA	0	-0.004	0.015	17.894	0.012	0.012	0.000	0.000	0.000	0.000

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