FMO DATABASE

FMODB ID: 66VQZ

Calculation Name: 1T07-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T07

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HU36

Base Structure: X-ray

Registration Date: 2023-06-20

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	81
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-572633.643881
FMO2-HF: Nuclear repulsion	537063.916519
FMO2-HF: Total energy	-35569.727361
FMO2-MP2: Total energy	-35669.060482

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:-1:GLY)

Summations of interaction energy for fragment #1(A:-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.
0.38	2.444	-0.016	-1.163	-0.886	0.006

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.056 / q_NPA : 0.033

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	1	MET	0	0.012	0.009	3.796	-0.270	1.794	-0.016	-1.163	-0.886	0.006
4	A	2	SER	0	-0.020	-0.035	6.931	0.063	0.063	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.890	0.977	9.517	0.392	0.392	0.000	0.000	0.000	0.000
6	A	4	THR	0	-0.102	-0.094	10.873	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	5	VAL	0	0.009	0.013	13.728	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	6	MET	0	0.016	0.019	16.720	0.033	0.033	0.000	0.000	0.000	0.000
9	A	7	CYM	-1	-0.888	-0.814	18.210	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.833	0.874	20.026	0.062	0.062	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.864	0.937	22.215	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	10	TYR	0	0.014	-0.056	18.688	0.012	0.012	0.000	0.000	0.000	0.000
13	A	11	HIS	0	-0.059	-0.007	21.018	0.024	0.024	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.892	-0.963	16.620	0.227	0.227	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.856	-0.887	13.557	-0.082	-0.082	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.048	-0.025	12.717	0.047	0.047	0.000	0.000	0.000	0.000
17	A	15	PRO	0	0.000	-0.008	9.674	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.053	0.030	12.285	0.062	0.062	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.042	-0.019	14.816	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.926	-0.969	14.800	-0.596	-0.596	0.000	0.000	0.000	0.000
21	A	19	ARG	1	0.907	0.949	17.367	0.377	0.377	0.000	0.000	0.000	0.000
22	A	20	PRO	0	0.018	0.011	21.121	0.006	0.006	0.000	0.000	0.000	0.000
23	A	21	PRO	0	-0.042	-0.001	23.567	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	22	TYR	0	0.020	-0.006	25.105	0.005	0.005	0.000	0.000	0.000	0.000
25	A	23	PRO	0	0.007	0.005	28.580	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.045	0.017	30.896	0.009	0.009	0.000	0.000	0.000	0.000
27	A	25	ALA	0	0.057	0.022	30.656	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.996	0.993	30.383	0.055	0.055	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.041	0.031	27.579	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	28	GLU	-1	-0.924	-0.974	26.028	-0.135	-0.135	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.848	-0.892	25.779	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	30	ILE	0	0.003	0.002	22.923	0.000	0.000	0.000	0.000	0.000	0.000
33	A	31	TYR	0	-0.030	-0.019	19.653	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	32	ASN	0	-0.028	-0.025	20.868	-0.033	-0.033	0.000	0.000	0.000	0.000
35	A	33	ASN	0	-0.026	-0.010	21.840	0.007	0.007	0.000	0.000	0.000	0.000
36	A	34	VAL	0	-0.004	0.019	21.162	0.022	0.022	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.010	-0.071	16.124	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	36	ARG	1	0.945	0.956	10.886	0.537	0.537	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.978	1.005	15.115	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	38	ALA	0	0.039	0.020	16.806	0.013	0.013	0.000	0.000	0.000	0.000
41	A	39	TRP	0	0.027	0.003	19.847	0.010	0.010	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.884	-0.956	17.072	-0.187	-0.187	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.933	-0.982	19.620	0.016	0.016	0.000	0.000	0.000	0.000
44	A	42	TRP	0	0.022	0.023	22.021	0.011	0.011	0.000	0.000	0.000	0.000
45	A	43	GLN	0	0.008	0.003	23.464	0.011	0.011	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.841	0.926	19.999	0.015	0.015	0.000	0.000	0.000	0.000
47	A	45	HIS	0	0.012	0.007	25.357	0.007	0.007	0.000	0.000	0.000	0.000
48	A	46	GLN	0	0.027	0.002	27.905	0.008	0.008	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.035	-0.020	27.902	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	48	MET	0	-0.012	0.005	28.654	0.004	0.004	0.000	0.000	0.000	0.000
51	A	49	LEU	0	0.013	0.005	31.390	0.002	0.002	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.011	-0.004	32.381	0.001	0.001	0.000	0.000	0.000	0.000
53	A	51	ASN	0	-0.003	-0.004	32.326	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.946	-0.973	34.736	0.001	0.001	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.882	0.942	37.279	0.014	0.014	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.824	0.917	38.931	0.015	0.015	0.000	0.000	0.000	0.000
57	A	55	LEU	0	-0.029	0.011	36.168	0.000	0.000	0.000	0.000	0.000	0.000
58	A	56	ASN	0	0.028	0.006	38.726	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	57	MET	0	0.054	0.024	33.027	0.002	0.002	0.000	0.000	0.000	0.000
60	A	58	MET	0	-0.005	-0.008	38.351	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	59	ASN	0	-0.015	0.010	41.739	0.002	0.002	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.020	-0.009	41.691	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	61	GLU	-1	-0.892	-0.946	42.031	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.791	-0.899	39.518	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.848	0.914	37.483	0.051	0.051	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.942	0.991	37.301	0.023	0.023	0.000	0.000	0.000	0.000
67	A	65	PHE	0	-0.006	-0.010	36.281	0.002	0.002	0.000	0.000	0.000	0.000
68	A	66	LEU	0	0.032	0.004	33.135	0.002	0.002	0.000	0.000	0.000	0.000
69	A	67	GLN	0	-0.033	-0.007	33.330	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	68	GLN	0	-0.032	-0.028	34.084	0.001	0.001	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.793	-0.845	32.667	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	70	MET	0	-0.022	0.003	28.579	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	71	ASP	-1	-0.918	-0.965	29.476	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	72	LYS	1	0.859	0.921	30.839	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	PHE	0	-0.015	-0.009	23.839	0.007	0.007	0.000	0.000	0.000	0.000
76	A	74	LEU	0	-0.048	-0.036	23.903	0.005	0.005	0.000	0.000	0.000	0.000
77	A	75	SER	0	0.003	0.005	26.718	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.036	0.032	26.559	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-1.003	-0.981	27.592	0.025	0.025	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.931	-0.954	28.257	0.071	0.071	0.000	0.000	0.000	0.000
81	A	79	TYR	0	-0.102	-0.112	28.252	-0.006	-0.006	0.000	0.000	0.000	0.000

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