FMO DATABASE

FMODB ID: LNG89

Calculation Name: 2BSK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BSK

Chain ID: A

ChEMBL ID:

UniProt ID: P62072

Base Structure: X-ray

Registration Date: 2023-09-23

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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-395428.859037
FMO2-HF: Nuclear repulsion	364161.160759
FMO2-HF: Total energy	-31267.698278
FMO2-MP2: Total energy	-31355.189747

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(A:13:GLN)

Summations of interaction energy for fragment #1(A:13:GLN)

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.
-40.855	-38.169	16.397	-10.797	-8.285	-0.06

Interaction energy analysis for fragmet #1(A:13:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.036

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	A	15	LYS	1	0.959	0.972	3.073	-14.783	-9.732	0.344	-2.576	-2.818	0.024
4	A	16	GLU	-1	-0.801	-0.888	1.767	-25.636	-28.202	16.054	-8.196	-5.291	-0.084
5	A	17	PHE	0	0.031	0.028	4.437	0.020	0.221	-0.001	-0.025	-0.176	0.000
6	A	18	LEU	0	0.039	0.013	7.104	-0.160	-0.160	0.000	0.000	0.000	0.000
7	A	19	GLY	0	-0.011	0.000	7.488	-0.191	-0.191	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.015	-0.024	8.365	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	21	TYR	0	0.000	0.006	10.518	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	22	ASN	0	0.037	0.000	12.283	-0.100	-0.100	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.965	0.990	13.186	0.063	0.063	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.068	-0.034	14.718	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.024	-0.010	16.123	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	26	GLU	-1	-0.949	-0.969	17.996	0.113	0.113	0.000	0.000	0.000	0.000
15	A	27	THR	0	0.004	0.005	18.756	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	28	CYS	0	-0.040	-0.044	20.459	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	29	PHE	0	-0.014	0.000	22.187	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.010	-0.014	23.206	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	31	ASP	-1	-0.927	-0.946	24.803	0.048	0.048	0.000	0.000	0.000	0.000
20	A	32	CYS	0	-0.141	-0.054	26.511	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	33	VAL	0	-0.026	0.004	27.068	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	34	LYS	1	0.904	0.949	29.713	-0.087	-0.087	0.000	0.000	0.000	0.000
23	A	35	ASP	-1	-0.904	-0.950	32.843	0.098	0.098	0.000	0.000	0.000	0.000
24	A	36	PHE	0	-0.021	-0.011	30.183	0.011	0.011	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.039	-0.011	35.864	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.014	-0.007	36.575	0.004	0.004	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.953	0.968	32.839	-0.189	-0.189	0.000	0.000	0.000	0.000
28	A	40	GLU	-1	-0.977	-0.981	32.885	0.203	0.203	0.000	0.000	0.000	0.000
29	A	41	VAL	0	-0.002	-0.007	28.422	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	42	LYS	1	1.034	1.033	31.815	-0.108	-0.108	0.000	0.000	0.000	0.000
31	A	43	PRO	0	0.035	-0.001	32.994	0.007	0.007	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.972	-0.996	33.587	0.106	0.106	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.775	-0.908	30.368	0.146	0.146	0.000	0.000	0.000	0.000
34	A	46	THR	0	-0.031	0.003	28.926	0.016	0.016	0.000	0.000	0.000	0.000
35	A	47	THR	0	0.024	0.022	28.446	0.017	0.017	0.000	0.000	0.000	0.000
36	A	49	SER	0	0.010	-0.016	24.820	0.004	0.004	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.889	-0.941	24.187	0.271	0.271	0.000	0.000	0.000	0.000
38	A	51	HIS	0	-0.049	-0.027	24.270	0.000	0.000	0.000	0.000	0.000	0.000
39	A	53	LEU	0	0.032	0.013	18.070	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	54	GLN	0	-0.022	-0.029	19.983	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	55	LYS	1	0.914	0.948	20.968	-0.080	-0.080	0.000	0.000	0.000	0.000
42	A	56	TYR	0	0.058	0.041	14.316	-0.044	-0.044	0.000	0.000	0.000	0.000
43	A	57	LEU	0	0.044	0.042	15.225	-0.042	-0.042	0.000	0.000	0.000	0.000
44	A	58	LYS	1	0.924	0.974	17.584	-0.249	-0.249	0.000	0.000	0.000	0.000
45	A	59	MET	0	-0.008	0.000	18.392	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	60	THR	0	-0.021	-0.030	14.170	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	61	GLN	0	-0.032	-0.016	15.324	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	62	ARG	1	0.941	0.975	16.770	0.009	0.009	0.000	0.000	0.000	0.000
49	A	63	ILE	0	0.005	-0.002	17.483	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	64	SER	0	0.021	0.000	14.035	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	65	MET	0	0.013	0.009	15.845	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	66	ARG	1	0.934	0.959	18.023	0.118	0.118	0.000	0.000	0.000	0.000
53	A	67	PHE	0	0.026	0.024	13.591	-0.025	-0.025	0.000	0.000	0.000	0.000
54	A	68	GLN	0	0.039	0.019	12.906	0.030	0.030	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.984	-0.998	17.194	-0.199	-0.199	0.000	0.000	0.000	0.000
56	A	70	TYR	0	-0.032	0.003	19.313	0.046	0.046	0.000	0.000	0.000	0.000
57	A	71	HIS	0	0.048	-0.007	15.042	0.079	0.079	0.000	0.000	0.000	0.000
58	A	72	ILE	0	-0.056	-0.037	18.582	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	73	GLN	0	0.025	0.029	20.899	0.048	0.048	0.000	0.000	0.000	0.000
60	A	74	GLN	0	-0.040	-0.010	20.010	0.039	0.039	0.000	0.000	0.000	0.000
61	A	75	ASN	0	-0.040	-0.016	20.792	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	76	GLU	-1	-0.903	-0.962	22.841	-0.245	-0.245	0.000	0.000	0.000	0.000
63	A	77	ALA	0	-0.010	-0.002	26.046	0.022	0.022	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.072	-0.032	23.055	0.011	0.011	0.000	0.000	0.000	0.000
65	A	79	ALA	0	0.016	0.001	27.269	0.013	0.013	0.000	0.000	0.000	0.000
66	A	80	ALA	0	0.030	0.025	28.875	0.015	0.015	0.000	0.000	0.000	0.000
67	A	81	LYS	1	0.998	0.987	28.728	0.339	0.339	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.061	-0.035	29.992	0.013	0.013	0.000	0.000	0.000	0.000
69	A	83	GLY	0	-0.012	0.010	32.086	0.006	0.006	0.000	0.000	0.000	0.000
70	A	84	LEU	0	-0.067	-0.029	35.184	0.012	0.012	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.021	0.007	36.830	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:GLN)