FMO DATABASE

FMODB ID: JQYJ9

Calculation Name: 2BSK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BSK

Chain ID: B

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	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	63
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-341400.475326
FMO2-HF: Nuclear repulsion	312416.445375
FMO2-HF: Total energy	-28984.029951
FMO2-MP2: Total energy	-29060.099133

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(B:13:LEU)

Summations of interaction energy for fragment #1(B:13: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.
-3.684	3.377	1.507	-2.924	-5.643	-0.009

Interaction energy analysis for fragmet #1(B:13:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.000

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	B	15	VAL	0	-0.003	-0.011	2.897	-0.109	1.931	0.032	-0.823	-1.249	0.003
4	B	16	GLU	-1	-0.939	-0.974	2.395	-5.766	-2.233	1.025	-1.789	-2.769	-0.013
5	B	17	MET	0	-0.002	0.010	2.745	-0.147	1.242	0.451	-0.307	-1.533	0.001
6	B	18	MET	0	0.008	0.006	5.392	0.645	0.744	-0.001	-0.005	-0.092	0.000
7	B	19	ALA	0	-0.002	-0.009	7.824	0.335	0.335	0.000	0.000	0.000	0.000
8	B	20	ASP	-1	-0.779	-0.861	8.314	-0.334	-0.334	0.000	0.000	0.000	0.000
9	B	21	MET	0	-0.016	-0.004	9.826	0.183	0.183	0.000	0.000	0.000	0.000
10	B	22	TYR	0	0.064	0.040	11.812	0.105	0.105	0.000	0.000	0.000	0.000
11	B	23	ASN	0	0.051	0.026	12.204	0.133	0.133	0.000	0.000	0.000	0.000
12	B	24	ARG	1	0.760	0.866	10.695	0.429	0.429	0.000	0.000	0.000	0.000
13	B	25	MET	0	0.006	0.002	15.493	0.055	0.055	0.000	0.000	0.000	0.000
14	B	26	THR	0	-0.043	-0.024	17.279	0.044	0.044	0.000	0.000	0.000	0.000
15	B	27	SER	0	-0.024	-0.012	18.589	0.042	0.042	0.000	0.000	0.000	0.000
16	B	28	ALA	0	-0.044	-0.024	19.916	0.028	0.028	0.000	0.000	0.000	0.000
17	B	29	CYS	0	-0.090	-0.052	21.479	0.027	0.027	0.000	0.000	0.000	0.000
18	B	30	HIS	0	0.029	0.028	23.137	0.012	0.012	0.000	0.000	0.000	0.000
19	B	31	ARG	1	0.936	0.961	24.154	0.128	0.128	0.000	0.000	0.000	0.000
20	B	32	LYS	1	0.892	0.933	25.230	0.093	0.093	0.000	0.000	0.000	0.000
21	B	33	CYS	0	-0.120	-0.051	27.604	0.010	0.010	0.000	0.000	0.000	0.000
22	B	34	VAL	0	0.035	0.035	28.122	0.003	0.003	0.000	0.000	0.000	0.000
23	B	35	PRO	0	-0.013	0.004	30.388	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	36	PRO	0	0.001	-0.018	31.513	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	37	HIS	0	-0.016	-0.007	33.561	0.001	0.001	0.000	0.000	0.000	0.000
26	B	38	TYR	0	-0.014	0.002	29.101	0.003	0.003	0.000	0.000	0.000	0.000
27	B	39	LYS	1	0.804	0.895	35.910	0.069	0.069	0.000	0.000	0.000	0.000
28	B	40	GLU	-1	-0.807	-0.898	38.126	-0.068	-0.068	0.000	0.000	0.000	0.000
29	B	41	ALA	0	-0.037	-0.027	35.325	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	42	GLU	-1	-0.915	-0.936	34.194	-0.113	-0.113	0.000	0.000	0.000	0.000
31	B	43	LEU	0	-0.003	-0.002	29.084	0.004	0.004	0.000	0.000	0.000	0.000
32	B	44	SER	0	0.059	0.040	33.650	0.007	0.007	0.000	0.000	0.000	0.000
33	B	45	LYS	1	1.001	0.999	34.684	0.055	0.055	0.000	0.000	0.000	0.000
34	B	46	GLY	0	-0.012	-0.010	35.015	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	47	GLU	-1	-0.827	-0.923	31.893	-0.094	-0.094	0.000	0.000	0.000	0.000
36	B	48	SER	0	-0.027	-0.030	30.754	-0.009	-0.009	0.000	0.000	0.000	0.000
37	B	49	VAL	0	-0.017	-0.004	30.142	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	51	LEU	0	0.047	0.020	25.476	-0.003	-0.003	0.000	0.000	0.000	0.000
39	B	52	ASP	-1	-0.833	-0.893	25.437	-0.125	-0.125	0.000	0.000	0.000	0.000
40	B	53	ARG	1	0.913	0.944	25.422	0.062	0.062	0.000	0.000	0.000	0.000
41	B	55	VAL	0	0.081	0.023	20.314	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	56	SER	0	-0.011	-0.006	20.560	-0.008	-0.008	0.000	0.000	0.000	0.000
43	B	57	LYS	1	0.917	0.949	21.431	0.075	0.075	0.000	0.000	0.000	0.000
44	B	58	TYR	0	-0.014	-0.004	14.872	0.017	0.017	0.000	0.000	0.000	0.000
45	B	59	LEU	0	0.054	0.015	15.819	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	60	ASP	-1	-0.845	-0.891	17.522	0.000	0.000	0.000	0.000	0.000	0.000
47	B	61	ILE	0	-0.052	-0.052	18.712	0.018	0.018	0.000	0.000	0.000	0.000
48	B	62	HIS	0	-0.020	-0.011	10.838	-0.023	-0.023	0.000	0.000	0.000	0.000
49	B	63	GLU	-1	-0.906	-0.938	14.422	0.021	0.021	0.000	0.000	0.000	0.000
50	B	64	ARG	1	0.825	0.893	15.906	0.033	0.033	0.000	0.000	0.000	0.000
51	B	65	MET	0	-0.014	-0.004	15.639	0.021	0.021	0.000	0.000	0.000	0.000
52	B	66	GLY	0	0.078	0.045	13.111	0.025	0.025	0.000	0.000	0.000	0.000
53	B	67	LYS	1	0.830	0.917	13.717	-0.066	-0.066	0.000	0.000	0.000	0.000
54	B	68	LYS	1	0.849	0.921	16.702	-0.104	-0.104	0.000	0.000	0.000	0.000
55	B	69	LEU	0	0.021	0.012	12.545	0.001	0.001	0.000	0.000	0.000	0.000
56	B	70	THR	0	0.035	0.002	13.234	0.044	0.044	0.000	0.000	0.000	0.000
57	B	71	GLU	-1	-0.845	-0.908	14.949	0.146	0.146	0.000	0.000	0.000	0.000
58	B	72	LEU	0	-0.059	-0.033	18.296	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	73	SER	0	-0.001	0.007	14.318	0.011	0.011	0.000	0.000	0.000	0.000
60	B	74	MET	0	-0.076	-0.050	16.255	0.033	0.033	0.000	0.000	0.000	0.000
61	B	75	GLN	0	-0.079	-0.038	18.691	-0.016	-0.016	0.000	0.000	0.000	0.000
62	B	76	ASP	-1	-0.933	-0.963	19.859	0.160	0.160	0.000	0.000	0.000	0.000
63	B	77	GLU	-1	-0.986	-0.974	18.743	0.238	0.238	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:LEU)