FMO DATABASE

FMODB ID: NN85Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-341636.670648
FMO2-HF: Nuclear repulsion	312653.187943
FMO2-HF: Total energy	-28983.482705
FMO2-MP2: Total energy	-29059.594483

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.
-1.185	4.244	1.571	-2.009	-4.991	0

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 : 0.029 / q_NPA : -0.001

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	0.015	-0.002	2.881	-0.083	1.977	0.031	-0.837	-1.254	0.002
4	B	16	GLU	-1	-0.961	-0.986	2.497	-2.978	-0.975	0.420	-0.734	-1.689	-0.002
5	B	17	MET	0	-0.001	0.006	2.434	-0.302	0.962	1.121	-0.432	-1.952	0.000
6	B	18	MET	0	-0.003	0.004	5.088	0.622	0.724	-0.001	-0.006	-0.096	0.000
7	B	19	ALA	0	-0.001	-0.011	7.897	0.339	0.339	0.000	0.000	0.000	0.000
8	B	20	ASP	-1	-0.877	-0.936	8.240	-0.413	-0.413	0.000	0.000	0.000	0.000
9	B	21	MET	0	-0.013	-0.002	9.620	0.191	0.191	0.000	0.000	0.000	0.000
10	B	22	TYR	0	0.055	0.035	11.613	0.115	0.115	0.000	0.000	0.000	0.000
11	B	23	ASN	0	0.062	0.022	12.300	0.133	0.133	0.000	0.000	0.000	0.000
12	B	24	ARG	1	0.866	0.949	11.949	0.420	0.420	0.000	0.000	0.000	0.000
13	B	25	MET	0	-0.003	-0.001	15.280	0.058	0.058	0.000	0.000	0.000	0.000
14	B	26	THR	0	-0.014	-0.001	17.231	0.049	0.049	0.000	0.000	0.000	0.000
15	B	27	SER	0	-0.033	-0.014	18.677	0.043	0.043	0.000	0.000	0.000	0.000
16	B	28	ALA	0	-0.037	-0.026	19.727	0.029	0.029	0.000	0.000	0.000	0.000
17	B	29	CYS	0	-0.080	-0.044	21.260	0.025	0.025	0.000	0.000	0.000	0.000
18	B	30	HIS	0	0.037	0.031	23.041	0.014	0.014	0.000	0.000	0.000	0.000
19	B	31	ARG	1	0.919	0.954	24.018	0.137	0.137	0.000	0.000	0.000	0.000
20	B	32	LYS	1	0.869	0.921	25.145	0.112	0.112	0.000	0.000	0.000	0.000
21	B	33	CYS	0	-0.106	-0.045	27.378	0.008	0.008	0.000	0.000	0.000	0.000
22	B	34	VAL	0	0.036	0.038	28.100	0.003	0.003	0.000	0.000	0.000	0.000
23	B	35	PRO	0	-0.033	-0.009	30.371	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	36	PRO	0	0.025	-0.015	31.614	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	37	HIS	0	-0.019	-0.009	33.649	0.002	0.002	0.000	0.000	0.000	0.000
26	B	38	TYR	0	-0.015	0.014	29.379	0.003	0.003	0.000	0.000	0.000	0.000
27	B	39	LYS	1	0.945	0.993	35.994	0.070	0.070	0.000	0.000	0.000	0.000
28	B	40	GLU	-1	-0.932	-0.990	38.213	-0.072	-0.072	0.000	0.000	0.000	0.000
29	B	41	ALA	0	-0.046	-0.029	35.406	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	42	GLU	-1	-0.916	-0.941	34.394	-0.111	-0.111	0.000	0.000	0.000	0.000
31	B	43	LEU	0	-0.012	-0.003	29.276	0.004	0.004	0.000	0.000	0.000	0.000
32	B	44	SER	0	0.053	0.039	33.730	0.007	0.007	0.000	0.000	0.000	0.000
33	B	45	LYS	1	1.010	0.995	34.574	0.060	0.060	0.000	0.000	0.000	0.000
34	B	46	GLY	0	-0.009	-0.014	34.778	-0.002	-0.002	0.000	0.000	0.000	0.000
35	B	47	GLU	-1	-0.843	-0.931	31.909	-0.101	-0.101	0.000	0.000	0.000	0.000
36	B	48	SER	0	-0.016	-0.014	30.519	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	49	VAL	0	-0.017	0.000	29.904	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	51	LEU	0	0.055	0.019	25.155	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	52	ASP	-1	-0.837	-0.896	25.205	-0.138	-0.138	0.000	0.000	0.000	0.000
40	B	53	ARG	1	0.910	0.945	25.193	0.073	0.073	0.000	0.000	0.000	0.000
41	B	55	VAL	0	0.084	0.021	20.223	-0.004	-0.004	0.000	0.000	0.000	0.000
42	B	56	SER	0	-0.008	-0.004	20.336	-0.012	-0.012	0.000	0.000	0.000	0.000
43	B	57	LYS	1	0.917	0.953	21.222	0.090	0.090	0.000	0.000	0.000	0.000
44	B	58	TYR	0	-0.017	-0.007	14.892	0.001	0.001	0.000	0.000	0.000	0.000
45	B	59	LEU	0	0.056	0.015	15.521	-0.006	-0.006	0.000	0.000	0.000	0.000
46	B	60	ASP	-1	-0.885	-0.930	17.331	-0.036	-0.036	0.000	0.000	0.000	0.000
47	B	61	ILE	0	-0.064	-0.058	18.581	0.016	0.016	0.000	0.000	0.000	0.000
48	B	62	HIS	0	-0.006	-0.006	10.915	-0.049	-0.049	0.000	0.000	0.000	0.000
49	B	63	GLU	-1	-0.929	-0.952	14.268	-0.049	-0.049	0.000	0.000	0.000	0.000
50	B	64	ARG	1	0.882	0.946	15.755	0.055	0.055	0.000	0.000	0.000	0.000
51	B	65	MET	0	-0.024	-0.008	15.523	0.025	0.025	0.000	0.000	0.000	0.000
52	B	66	GLY	0	0.086	0.049	12.830	0.024	0.024	0.000	0.000	0.000	0.000
53	B	67	LYS	1	0.840	0.970	13.467	-0.028	-0.028	0.000	0.000	0.000	0.000
54	B	68	LYS	1	0.891	0.935	16.214	-0.056	-0.056	0.000	0.000	0.000	0.000
55	B	69	LEU	0	0.003	0.003	12.223	0.003	0.003	0.000	0.000	0.000	0.000
56	B	70	THR	0	0.025	-0.022	13.013	0.040	0.040	0.000	0.000	0.000	0.000
57	B	71	GLU	-1	-0.862	-0.943	14.563	0.121	0.121	0.000	0.000	0.000	0.000
58	B	72	LEU	0	-0.064	-0.039	17.941	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	73	SER	0	0.001	0.012	14.095	0.010	0.010	0.000	0.000	0.000	0.000
60	B	74	MET	0	-0.073	-0.047	16.028	0.033	0.033	0.000	0.000	0.000	0.000
61	B	75	GLN	0	-0.078	-0.039	18.459	-0.011	-0.011	0.000	0.000	0.000	0.000
62	B	76	ASP	-1	-0.932	-0.954	19.563	0.138	0.138	0.000	0.000	0.000	0.000
63	B	77	GLU	-1	-1.000	-0.986	18.739	0.219	0.219	0.000	0.000	0.000	0.000

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