FMO DATABASE

FMODB ID: ZY5QN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-573653.21779
FMO2-HF: Nuclear repulsion	538082.983346
FMO2-HF: Total energy	-35570.234445
FMO2-MP2: Total energy	-35669.567335

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.
0.304	2.411	-0.016	-1.19	-0.902	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 : 0.058 / q_NPA : 0.035

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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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	0.013	0.009	3.796	-0.344	1.763	-0.016	-1.190	-0.902	0.006
4	A	2	SER	0	-0.013	-0.024	6.929	0.078	0.078	0.000	0.000	0.000	0.000
5	A	3	ARG	1	0.858	0.944	9.517	0.382	0.382	0.000	0.000	0.000	0.000
6	A	4	THR	0	-0.081	-0.068	10.896	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	5	VAL	0	0.004	0.011	13.727	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	6	MET	0	0.023	0.026	16.719	0.033	0.033	0.000	0.000	0.000	0.000
9	A	7	CYM	-1	-0.868	-0.779	18.183	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	8	ARG	1	0.844	0.873	20.027	0.059	0.059	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.837	0.924	22.199	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	10	TYR	0	0.017	-0.048	18.895	0.012	0.012	0.000	0.000	0.000	0.000
13	A	11	HIS	0	-0.036	-0.003	21.020	0.023	0.023	0.000	0.000	0.000	0.000
14	A	12	GLU	-1	-0.838	-0.942	16.875	0.227	0.227	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.856	-0.913	13.539	-0.077	-0.077	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.050	-0.023	12.726	0.051	0.051	0.000	0.000	0.000	0.000
17	A	15	PRO	0	-0.007	-0.012	9.625	-0.059	-0.059	0.000	0.000	0.000	0.000
18	A	16	GLY	0	0.054	0.029	12.286	0.060	0.060	0.000	0.000	0.000	0.000
19	A	17	LEU	0	-0.026	-0.009	14.817	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.871	-0.932	14.726	-0.560	-0.560	0.000	0.000	0.000	0.000
21	A	19	ARG	1	0.917	0.953	17.367	0.376	0.376	0.000	0.000	0.000	0.000
22	A	20	PRO	0	0.027	0.015	21.121	0.006	0.006	0.000	0.000	0.000	0.000
23	A	21	PRO	0	-0.043	0.000	23.668	-0.010	-0.010	0.000	0.000	0.000	0.000
24	A	22	TYR	0	0.010	-0.006	25.105	0.005	0.005	0.000	0.000	0.000	0.000
25	A	23	PRO	0	0.011	0.007	28.581	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	24	GLY	0	0.038	0.011	30.897	0.009	0.009	0.000	0.000	0.000	0.000
27	A	25	ALA	0	0.054	0.020	30.657	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	26	LYS	1	0.879	0.923	30.360	0.049	0.049	0.000	0.000	0.000	0.000
29	A	27	GLY	0	0.044	0.027	27.580	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	28	GLU	-1	-0.928	-0.973	26.029	-0.133	-0.133	0.000	0.000	0.000	0.000
31	A	29	ASP	-1	-0.822	-0.872	25.780	-0.069	-0.069	0.000	0.000	0.000	0.000
32	A	30	ILE	0	-0.004	-0.002	22.990	0.000	0.000	0.000	0.000	0.000	0.000
33	A	31	TYR	0	-0.026	-0.011	19.606	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	32	ASN	0	-0.043	-0.026	20.869	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	33	ASN	0	-0.022	-0.009	21.839	0.006	0.006	0.000	0.000	0.000	0.000
36	A	34	VAL	0	-0.009	0.012	21.263	0.022	0.022	0.000	0.000	0.000	0.000
37	A	35	SER	0	-0.037	-0.119	16.098	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	36	ARG	1	0.857	0.901	11.536	0.508	0.508	0.000	0.000	0.000	0.000
39	A	37	LYS	1	0.908	0.980	15.033	-0.133	-0.133	0.000	0.000	0.000	0.000
40	A	38	ALA	0	0.036	0.022	16.806	0.012	0.012	0.000	0.000	0.000	0.000
41	A	39	TRP	0	0.041	0.004	19.841	0.012	0.012	0.000	0.000	0.000	0.000
42	A	40	ASP	-1	-0.887	-0.958	16.923	-0.177	-0.177	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.875	-0.931	19.575	0.026	0.026	0.000	0.000	0.000	0.000
44	A	42	TRP	0	0.007	0.016	22.021	0.011	0.011	0.000	0.000	0.000	0.000
45	A	43	GLN	0	0.016	0.008	23.486	0.010	0.010	0.000	0.000	0.000	0.000
46	A	44	LYS	1	0.810	0.893	19.990	0.008	0.008	0.000	0.000	0.000	0.000
47	A	45	HIS	0	0.009	-0.002	25.357	0.006	0.006	0.000	0.000	0.000	0.000
48	A	46	GLN	0	0.017	0.000	27.906	0.006	0.006	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.039	-0.030	27.810	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	48	MET	0	-0.010	0.004	28.628	0.004	0.004	0.000	0.000	0.000	0.000
51	A	49	LEU	0	0.004	0.004	31.396	0.002	0.002	0.000	0.000	0.000	0.000
52	A	50	ILE	0	-0.014	-0.010	32.238	0.001	0.001	0.000	0.000	0.000	0.000
53	A	51	ASN	0	-0.001	-0.003	32.328	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	52	GLU	-1	-0.928	-0.963	34.890	0.003	0.003	0.000	0.000	0.000	0.000
55	A	53	ARG	1	0.873	0.937	37.279	0.012	0.012	0.000	0.000	0.000	0.000
56	A	54	ARG	1	0.828	0.922	38.818	0.012	0.012	0.000	0.000	0.000	0.000
57	A	55	LEU	0	-0.037	0.009	36.130	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	56	ASN	0	0.043	0.011	38.725	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	57	MET	0	0.068	0.030	33.077	0.002	0.002	0.000	0.000	0.000	0.000
60	A	58	MET	0	-0.003	0.003	38.344	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	59	ASN	0	-0.053	-0.021	41.750	0.001	0.001	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.019	-0.003	41.691	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	61	GLU	-1	-0.778	-0.883	42.032	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.772	-0.878	39.492	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.846	0.905	37.481	0.049	0.049	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.810	0.911	37.301	0.021	0.021	0.000	0.000	0.000	0.000
67	A	65	PHE	0	0.006	-0.002	36.241	0.001	0.001	0.000	0.000	0.000	0.000
68	A	66	LEU	0	0.037	0.008	33.029	0.002	0.002	0.000	0.000	0.000	0.000
69	A	67	GLN	0	-0.061	-0.029	32.964	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	68	GLN	0	-0.019	-0.024	34.084	0.000	0.000	0.000	0.000	0.000	0.000
71	A	69	GLU	-1	-0.783	-0.850	32.695	0.001	0.001	0.000	0.000	0.000	0.000
72	A	70	MET	0	-0.021	0.005	28.596	0.000	0.000	0.000	0.000	0.000	0.000
73	A	71	ASP	-1	-0.828	-0.899	29.474	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	72	LYS	1	0.866	0.926	30.840	0.002	0.002	0.000	0.000	0.000	0.000
75	A	73	PHE	0	-0.021	-0.011	23.915	0.007	0.007	0.000	0.000	0.000	0.000
76	A	74	LEU	0	-0.039	-0.027	23.907	0.006	0.006	0.000	0.000	0.000	0.000
77	A	75	SER	0	0.019	0.015	26.719	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.042	0.032	26.560	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.998	-0.979	27.593	0.024	0.024	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.933	-0.956	28.212	0.073	0.073	0.000	0.000	0.000	0.000
81	A	79	TYR	0	-0.085	-0.075	28.240	-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)