FMO DATABASE

FMODB ID: 5256Z

Calculation Name: 5TOH-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TOH

Chain ID: B

ChEMBL ID:

UniProt ID: P35259

Base Structure: X-ray

Registration Date: 2023-06-22

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	70
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-301381.917331
FMO2-HF: Nuclear repulsion	273205.146798
FMO2-HF: Total energy	-28176.770534
FMO2-MP2: Total energy	-28258.055936

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:1:GLY)

Summations of interaction energy for fragment #1(B:1:GLY)

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.
0.455	2.483	3.064	-2.601	-2.492	-0.004

Interaction energy analysis for fragmet #1(B:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.002

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	3	ILE	0	0.102	0.033	3.837	0.322	1.439	-0.010	-0.549	-0.558	0.003
4	B	4	ILE	0	-0.041	-0.021	2.205	0.388	0.459	2.447	-1.445	-1.073	-0.003
5	B	5	TRP	0	-0.006	-0.004	2.607	0.372	1.132	0.616	-0.564	-0.813	-0.004
6	B	6	ASP	-1	-0.836	-0.910	3.882	-1.184	-1.104	0.011	-0.043	-0.048	0.000
7	B	7	GLN	0	-0.052	-0.037	6.962	0.472	0.472	0.000	0.000	0.000	0.000
8	B	8	LEU	0	-0.034	-0.018	5.187	0.134	0.134	0.000	0.000	0.000	0.000
9	B	9	ILE	0	0.037	0.030	8.261	0.090	0.090	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.014	0.019	10.291	0.079	0.079	0.000	0.000	0.000	0.000
11	B	11	LYS	1	0.945	0.972	11.526	-0.327	-0.327	0.000	0.000	0.000	0.000
12	B	12	ARG	1	0.829	0.888	12.451	-0.009	-0.009	0.000	0.000	0.000	0.000
13	B	13	THR	0	-0.003	-0.010	14.239	-0.003	-0.003	0.000	0.000	0.000	0.000
14	B	14	LEU	0	-0.007	-0.017	15.771	0.015	0.015	0.000	0.000	0.000	0.000
15	B	15	ALA	0	-0.040	-0.016	17.045	0.013	0.013	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.806	-0.881	18.724	0.013	0.013	0.000	0.000	0.000	0.000
17	B	17	LEU	0	-0.009	-0.010	19.999	-0.002	-0.002	0.000	0.000	0.000	0.000
18	B	18	LEU	0	0.002	0.008	20.528	0.001	0.001	0.000	0.000	0.000	0.000
19	B	19	ILE	0	-0.011	0.008	23.075	0.011	0.011	0.000	0.000	0.000	0.000
20	B	20	PRO	0	-0.043	-0.032	25.730	0.006	0.006	0.000	0.000	0.000	0.000
21	B	21	ILE	0	0.066	0.046	26.564	0.002	0.002	0.000	0.000	0.000	0.000
22	B	22	ASN	0	0.007	-0.004	23.839	0.010	0.010	0.000	0.000	0.000	0.000
23	B	23	ARG	1	0.944	0.973	28.264	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	GLN	0	0.028	0.012	31.211	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	ILE	0	-0.008	-0.002	28.943	0.001	0.001	0.000	0.000	0.000	0.000
26	B	26	SER	0	-0.016	-0.002	32.019	0.004	0.004	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.881	-0.949	33.559	0.028	0.028	0.000	0.000	0.000	0.000
28	B	28	ILE	0	-0.028	-0.003	35.273	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	29	GLN	0	-0.011	-0.012	32.208	0.002	0.002	0.000	0.000	0.000	0.000
30	B	30	SER	0	-0.007	0.006	37.335	0.000	0.000	0.000	0.000	0.000	0.000
31	B	31	THR	0	0.016	-0.005	39.607	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.000	0.001	39.465	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	33	SER	0	0.022	0.018	40.905	0.001	0.001	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.897	-0.924	42.834	0.026	0.026	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.012	-0.019	45.104	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	36	THR	0	-0.015	-0.012	44.621	-0.001	-0.001	0.000	0.000	0.000	0.000
37	B	37	THR	0	-0.020	-0.008	46.547	0.001	0.001	0.000	0.000	0.000	0.000
38	B	38	ARG	1	0.846	0.905	49.017	-0.024	-0.024	0.000	0.000	0.000	0.000
39	B	39	VAL	0	-0.004	-0.010	50.135	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	40	HIS	0	0.033	0.026	50.737	0.000	0.000	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.833	-0.902	52.677	0.030	0.030	0.000	0.000	0.000	0.000
42	B	42	ILE	0	-0.015	-0.007	54.529	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.933	-0.962	53.857	0.032	0.032	0.000	0.000	0.000	0.000
44	B	44	ARG	1	0.759	0.858	57.166	-0.029	-0.029	0.000	0.000	0.000	0.000
45	B	45	GLN	0	-0.021	-0.008	58.969	-0.001	-0.001	0.000	0.000	0.000	0.000
46	B	46	LEU	0	0.010	-0.006	59.394	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	HIS	0	-0.012	0.011	61.136	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.879	-0.935	62.909	0.025	0.025	0.000	0.000	0.000	0.000
49	B	49	ILE	0	0.005	-0.001	64.619	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.018	-0.018	65.541	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	PRO	0	-0.066	-0.045	67.126	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	VAL	0	0.056	0.031	70.178	-0.001	-0.001	0.000	0.000	0.000	0.000
53	B	53	LEU	0	-0.004	0.001	68.832	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	LYS	1	0.939	0.974	69.944	-0.021	-0.021	0.000	0.000	0.000	0.000
55	B	55	MET	0	0.000	0.020	73.978	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.055	0.019	75.668	0.000	0.000	0.000	0.000	0.000	0.000
57	B	57	ARG	1	0.929	0.966	71.752	-0.015	-0.015	0.000	0.000	0.000	0.000
58	B	58	THR	0	-0.013	-0.013	77.794	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	LEU	0	-0.001	-0.009	79.803	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	GLU	-1	-0.899	-0.931	81.131	0.011	0.011	0.000	0.000	0.000	0.000
61	B	61	ALA	0	-0.019	-0.013	82.369	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	62	ILE	0	-0.024	-0.013	83.748	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	SER	0	-0.009	-0.010	85.395	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.861	0.921	86.567	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	65	GLY	0	0.014	0.005	88.117	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	MET	0	-0.029	-0.022	89.938	0.000	0.000	0.000	0.000	0.000	0.000
67	B	67	SER	0	-0.030	-0.042	90.956	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	GLU	-1	-0.886	-0.911	91.187	0.009	0.009	0.000	0.000	0.000	0.000
69	B	69	MET	0	-0.067	-0.017	93.943	0.000	0.000	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.056	-0.008	95.901	0.000	0.000	0.000	0.000	0.000	0.000

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