FMO DATABASE

FMODB ID: MN8GZ

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	OptAll
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	-395863.419568
FMO2-HF: Nuclear repulsion	364594.350934
FMO2-HF: Total energy	-31269.068634
FMO2-MP2: Total energy	-31356.395814

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.
-56.918	-63.647	37.422	-18.537	-12.155	-0.018

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 : 0.008 / q_NPA : -0.010

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	0.896	0.925	1.853	-34.097	-36.163	16.183	-8.154	-5.963	0.086
4	A	16	GLU	-1	-0.752	-0.858	1.731	-23.957	-28.829	21.240	-10.363	-6.005	-0.104
5	A	17	PHE	0	0.001	0.021	4.932	0.886	1.095	-0.001	-0.020	-0.187	0.000
6	A	18	LEU	0	0.036	0.016	7.038	0.029	0.029	0.000	0.000	0.000	0.000
7	A	19	GLY	0	0.015	0.018	7.652	0.049	0.049	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.028	-0.029	8.785	0.043	0.043	0.000	0.000	0.000	0.000
9	A	21	TYR	0	0.006	0.004	10.898	0.071	0.071	0.000	0.000	0.000	0.000
10	A	22	ASN	0	-0.020	-0.016	11.885	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	23	LYS	1	0.880	0.932	13.314	0.154	0.154	0.000	0.000	0.000	0.000
12	A	24	LEU	0	-0.021	-0.003	14.945	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	25	THR	0	-0.021	-0.022	16.521	0.017	0.017	0.000	0.000	0.000	0.000
14	A	26	GLU	-1	-0.847	-0.907	18.018	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	27	THR	0	-0.041	-0.032	18.640	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	28	CYS	0	-0.050	-0.040	20.853	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	29	PHE	0	0.012	0.019	22.410	0.004	0.004	0.000	0.000	0.000	0.000
18	A	30	LEU	0	0.008	-0.005	22.919	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	31	ASP	-1	-0.868	-0.922	25.346	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	32	CYS	0	-0.154	-0.061	27.080	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	33	VAL	0	-0.048	-0.009	27.360	0.002	0.002	0.000	0.000	0.000	0.000
22	A	34	LYS	1	0.808	0.884	29.733	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	35	ASP	-1	-0.899	-0.909	32.936	0.058	0.058	0.000	0.000	0.000	0.000
24	A	36	PHE	0	0.006	-0.007	30.463	0.007	0.007	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.070	-0.053	35.897	0.001	0.001	0.000	0.000	0.000	0.000
26	A	38	THR	0	-0.031	-0.011	36.637	0.004	0.004	0.000	0.000	0.000	0.000
27	A	39	ARG	1	0.938	0.963	32.316	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	40	GLU	-1	-0.982	-0.984	33.008	0.149	0.149	0.000	0.000	0.000	0.000
29	A	41	VAL	0	-0.001	0.004	28.510	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	42	LYS	1	0.926	0.968	31.975	-0.062	-0.062	0.000	0.000	0.000	0.000
31	A	43	PRO	0	0.030	-0.006	33.266	0.002	0.002	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.856	-0.917	33.412	0.066	0.066	0.000	0.000	0.000	0.000
33	A	45	GLU	-1	-0.710	-0.866	30.580	0.092	0.092	0.000	0.000	0.000	0.000
34	A	46	THR	0	0.030	0.021	28.588	0.008	0.008	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.015	-0.010	28.175	0.013	0.013	0.000	0.000	0.000	0.000
36	A	49	SER	0	0.015	-0.013	24.915	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	50	GLU	-1	-0.945	-0.966	23.894	0.211	0.211	0.000	0.000	0.000	0.000
38	A	51	HIS	0	-0.041	-0.028	23.795	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	53	LEU	0	0.048	0.023	17.476	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	54	GLN	0	0.004	-0.005	19.605	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	55	LYS	1	0.914	0.958	21.199	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	56	TYR	0	0.071	0.028	14.607	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	57	LEU	0	0.014	0.019	14.304	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	58	LYS	1	0.933	0.970	16.690	-0.196	-0.196	0.000	0.000	0.000	0.000
45	A	59	MET	0	-0.032	-0.003	19.274	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	60	THR	0	-0.021	-0.020	14.501	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	61	GLN	0	0.009	-0.002	14.540	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	62	ARG	1	0.963	0.984	16.048	0.040	0.040	0.000	0.000	0.000	0.000
49	A	63	ILE	0	0.008	-0.001	16.737	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	64	SER	0	-0.015	-0.001	12.033	-0.111	-0.111	0.000	0.000	0.000	0.000
51	A	65	MET	0	-0.022	-0.012	14.858	-0.054	-0.054	0.000	0.000	0.000	0.000
52	A	66	ARG	1	0.897	0.923	17.173	0.153	0.153	0.000	0.000	0.000	0.000
53	A	67	PHE	0	0.001	0.014	13.074	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	68	GLN	0	-0.006	-0.008	11.774	0.034	0.034	0.000	0.000	0.000	0.000
55	A	69	GLU	-1	-0.804	-0.895	16.393	-0.222	-0.222	0.000	0.000	0.000	0.000
56	A	70	TYR	0	-0.037	-0.018	19.028	0.028	0.028	0.000	0.000	0.000	0.000
57	A	71	HIS	0	0.002	-0.013	15.310	0.035	0.035	0.000	0.000	0.000	0.000
58	A	72	ILE	0	-0.023	-0.012	18.148	0.000	0.000	0.000	0.000	0.000	0.000
59	A	73	GLN	0	-0.003	0.007	20.415	0.034	0.034	0.000	0.000	0.000	0.000
60	A	74	GLN	0	0.003	0.006	19.255	0.037	0.037	0.000	0.000	0.000	0.000
61	A	75	ASN	0	-0.033	-0.020	20.484	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	76	GLU	-1	-0.901	-0.947	22.570	-0.241	-0.241	0.000	0.000	0.000	0.000
63	A	77	ALA	0	-0.008	0.001	25.876	0.022	0.022	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.068	-0.034	22.609	0.015	0.015	0.000	0.000	0.000	0.000
65	A	79	ALA	0	0.013	0.005	26.625	0.016	0.016	0.000	0.000	0.000	0.000
66	A	80	ALA	0	0.021	0.009	28.240	0.018	0.018	0.000	0.000	0.000	0.000
67	A	81	LYS	1	0.929	0.960	28.713	0.326	0.326	0.000	0.000	0.000	0.000
68	A	82	ALA	0	-0.032	-0.018	29.622	0.011	0.011	0.000	0.000	0.000	0.000
69	A	83	GLY	0	0.026	0.029	31.677	0.009	0.009	0.000	0.000	0.000	0.000
70	A	84	LEU	0	-0.062	-0.032	34.561	0.012	0.012	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.051	-0.009	36.243	0.009	0.009	0.000	0.000	0.000	0.000

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