FMO DATABASE

FMODB ID: VQKQ1

Calculation Name: 1T6T-1-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T6T

Chain ID: 1

ChEMBL ID:

UniProt ID: O67859

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	108
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-925818.295118
FMO2-HF: Nuclear repulsion	882118.653914
FMO2-HF: Total energy	-43699.641204
FMO2-MP2: Total energy	-43829.457726

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(1:5:PRO)

Summations of interaction energy for fragment #1(1:5:PRO)

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.
-8.268	1.61	12.415	-5.961	-16.331	-0.045

Interaction energy analysis for fragmet #1(1:5:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.016

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

Sort

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	1	7	ASN	0	0.001	-0.001	2.731	-1.466	1.624	0.066	-1.481	-1.675	0.003
4	1	8	LEU	0	0.118	0.048	2.686	-2.128	-0.614	0.546	-0.819	-1.242	-0.012
5	1	9	SER	0	-0.004	0.005	5.111	0.273	0.374	-0.001	-0.004	-0.096	0.000
6	1	10	GLU	-1	-0.832	-0.940	2.620	-1.584	0.829	1.447	-1.650	-2.211	-0.012
7	1	11	TRP	0	-0.005	-0.005	2.311	-1.858	-0.396	5.767	-2.845	-4.384	-0.007
8	1	12	ILE	0	0.016	0.012	3.038	2.566	-0.179	0.226	2.795	-0.275	-0.001
9	1	13	LYS	1	0.916	0.964	5.332	-1.022	-1.022	0.000	0.000	0.000	0.000
10	1	14	GLU	-1	-0.915	-0.977	2.997	1.508	2.417	0.117	-0.208	-0.818	-0.001
11	1	15	LEU	0	0.030	0.030	5.285	-0.182	-0.151	-0.001	-0.001	-0.028	0.000
12	1	16	LYS	1	0.911	0.964	7.200	-0.352	-0.352	0.000	0.000	0.000	0.000
13	1	17	LYS	1	0.917	0.982	8.319	-1.085	-1.085	0.000	0.000	0.000	0.000
14	1	18	ALA	0	0.039	0.008	8.052	-0.063	-0.063	0.000	0.000	0.000	0.000
15	1	19	SER	0	-0.069	-0.047	10.034	-0.084	-0.084	0.000	0.000	0.000	0.000
16	1	20	ARG	1	0.881	0.938	12.907	-0.373	-0.373	0.000	0.000	0.000	0.000
17	1	21	GLU	-1	-0.920	-0.955	13.265	0.346	0.346	0.000	0.000	0.000	0.000
18	1	22	ALA	0	-0.041	-0.013	12.921	-0.027	-0.027	0.000	0.000	0.000	0.000
19	1	23	VAL	0	0.003	0.018	14.741	0.010	0.010	0.000	0.000	0.000	0.000
20	1	24	ILE	0	-0.010	0.000	11.163	-0.012	-0.012	0.000	0.000	0.000	0.000
21	1	25	LEU	0	0.003	0.007	14.308	-0.001	-0.001	0.000	0.000	0.000	0.000
22	1	26	VAL	0	-0.010	-0.006	14.423	-0.020	-0.020	0.000	0.000	0.000	0.000
23	1	27	GLU	-1	-0.855	-0.946	16.891	-0.059	-0.059	0.000	0.000	0.000	0.000
24	1	28	GLY	0	0.109	0.066	19.712	0.012	0.012	0.000	0.000	0.000	0.000
25	1	29	LYS	1	0.963	0.965	20.180	0.015	0.015	0.000	0.000	0.000	0.000
26	1	30	ASN	0	-0.035	-0.029	21.199	0.015	0.015	0.000	0.000	0.000	0.000
27	1	31	ASP	-1	-0.698	-0.839	16.214	-0.099	-0.099	0.000	0.000	0.000	0.000
28	1	32	LYS	1	0.907	0.958	16.317	-0.021	-0.021	0.000	0.000	0.000	0.000
29	1	33	LYS	1	0.880	0.935	17.860	0.037	0.037	0.000	0.000	0.000	0.000
30	1	34	ALA	0	0.014	0.005	15.664	0.013	0.013	0.000	0.000	0.000	0.000
31	1	35	LEU	0	0.080	0.038	11.274	0.012	0.012	0.000	0.000	0.000	0.000
32	1	36	SER	0	-0.011	-0.009	14.439	0.033	0.033	0.000	0.000	0.000	0.000
33	1	37	LYS	1	0.879	0.948	16.692	0.054	0.054	0.000	0.000	0.000	0.000
34	1	38	PHE	0	0.023	0.026	11.777	0.009	0.009	0.000	0.000	0.000	0.000
35	1	39	SER	0	-0.092	-0.056	13.182	0.050	0.050	0.000	0.000	0.000	0.000
36	1	40	ILE	0	-0.003	0.008	9.896	0.037	0.037	0.000	0.000	0.000	0.000
37	1	41	LYS	1	0.922	0.937	14.285	-0.099	-0.099	0.000	0.000	0.000	0.000
38	1	42	ASN	0	-0.020	0.023	15.889	-0.041	-0.041	0.000	0.000	0.000	0.000
39	1	43	VAL	0	0.021	0.006	14.703	0.003	0.003	0.000	0.000	0.000	0.000
40	1	44	ILE	0	-0.001	-0.005	17.312	-0.001	-0.001	0.000	0.000	0.000	0.000
41	1	45	ASP	-1	-0.934	-0.966	19.038	-0.012	-0.012	0.000	0.000	0.000	0.000
42	1	46	LEU	0	0.032	0.001	21.026	0.006	0.006	0.000	0.000	0.000	0.000
43	1	47	SER	0	-0.009	0.006	22.873	0.006	0.006	0.000	0.000	0.000	0.000
44	1	48	GLY	0	-0.031	-0.018	25.405	0.005	0.005	0.000	0.000	0.000	0.000
45	1	49	LYS	1	0.825	0.922	24.255	0.004	0.004	0.000	0.000	0.000	0.000
46	1	50	ARG	1	0.932	0.967	27.897	-0.003	-0.003	0.000	0.000	0.000	0.000
47	1	51	TYR	0	0.027	-0.011	25.312	0.002	0.002	0.000	0.000	0.000	0.000
48	1	52	ALA	0	0.029	0.002	26.152	0.003	0.003	0.000	0.000	0.000	0.000
49	1	53	ASP	-1	-0.772	-0.870	27.856	0.006	0.006	0.000	0.000	0.000	0.000
50	1	54	VAL	0	-0.054	-0.034	21.570	0.006	0.006	0.000	0.000	0.000	0.000
51	1	55	VAL	0	0.004	0.002	24.440	0.008	0.008	0.000	0.000	0.000	0.000
52	1	56	ASP	-1	-0.846	-0.922	25.934	0.028	0.028	0.000	0.000	0.000	0.000
53	1	57	MET	0	-0.144	-0.070	24.123	0.003	0.003	0.000	0.000	0.000	0.000
54	1	58	LEU	0	-0.064	-0.036	20.515	0.011	0.011	0.000	0.000	0.000	0.000
55	1	59	GLU	-1	-0.859	-0.922	24.126	0.054	0.054	0.000	0.000	0.000	0.000
56	1	60	GLY	0	-0.031	-0.009	26.274	0.000	0.000	0.000	0.000	0.000	0.000
57	1	61	LYS	1	0.836	0.927	24.156	-0.063	-0.063	0.000	0.000	0.000	0.000
58	1	62	TRP	0	-0.014	-0.021	17.510	0.019	0.019	0.000	0.000	0.000	0.000
59	1	63	GLU	-1	-0.857	-0.917	19.453	0.133	0.133	0.000	0.000	0.000	0.000
60	1	64	LYS	1	0.915	0.965	12.097	-0.285	-0.285	0.000	0.000	0.000	0.000
61	1	65	VAL	0	0.018	0.009	15.858	0.008	0.008	0.000	0.000	0.000	0.000
62	1	66	ILE	0	-0.034	-0.017	9.519	-0.012	-0.012	0.000	0.000	0.000	0.000
63	1	67	LEU	0	-0.016	0.000	12.552	0.000	0.000	0.000	0.000	0.000	0.000
64	1	68	LEU	0	-0.059	-0.039	8.515	-0.051	-0.051	0.000	0.000	0.000	0.000
65	1	69	PHE	0	0.033	0.022	12.492	0.011	0.011	0.000	0.000	0.000	0.000
66	1	70	ASP	-1	-0.698	-0.835	14.211	-0.207	-0.207	0.000	0.000	0.000	0.000
67	1	71	LEU	0	-0.061	-0.029	11.663	0.003	0.003	0.000	0.000	0.000	0.000
68	1	72	ASP	-1	-0.824	-0.880	15.994	-0.164	-0.164	0.000	0.000	0.000	0.000
69	1	73	THR	0	0.031	-0.013	19.697	-0.001	-0.001	0.000	0.000	0.000	0.000
70	1	74	HIS	0	-0.020	-0.008	22.137	0.006	0.006	0.000	0.000	0.000	0.000
71	1	75	GLY	0	0.046	0.013	18.642	0.012	0.012	0.000	0.000	0.000	0.000
72	1	76	GLU	-1	-0.821	-0.904	17.221	-0.224	-0.224	0.000	0.000	0.000	0.000
73	1	77	ARG	1	0.929	0.959	19.378	0.115	0.115	0.000	0.000	0.000	0.000
74	1	78	ILE	0	0.007	0.014	20.309	0.012	0.012	0.000	0.000	0.000	0.000
75	1	79	ASN	0	-0.039	-0.031	15.471	0.015	0.015	0.000	0.000	0.000	0.000
76	1	80	GLN	0	-0.034	-0.028	18.141	0.026	0.026	0.000	0.000	0.000	0.000
77	1	81	LYS	1	0.939	0.991	20.957	0.057	0.057	0.000	0.000	0.000	0.000
78	1	82	MET	0	0.005	-0.005	19.732	0.011	0.011	0.000	0.000	0.000	0.000
79	1	83	LYS	1	0.889	0.956	16.485	0.142	0.142	0.000	0.000	0.000	0.000
80	1	84	GLU	-1	-0.927	-0.957	19.887	-0.027	-0.027	0.000	0.000	0.000	0.000
81	1	85	LEU	0	-0.018	-0.005	23.326	0.009	0.009	0.000	0.000	0.000	0.000
82	1	86	LEU	0	0.002	0.004	19.180	0.008	0.008	0.000	0.000	0.000	0.000
83	1	87	SER	0	-0.015	-0.007	20.717	0.011	0.011	0.000	0.000	0.000	0.000
84	1	88	SER	0	-0.048	-0.037	22.320	0.009	0.009	0.000	0.000	0.000	0.000
85	1	89	GLN	0	-0.068	-0.050	25.248	0.007	0.007	0.000	0.000	0.000	0.000
86	1	90	GLY	0	0.015	0.025	24.620	0.006	0.006	0.000	0.000	0.000	0.000
87	1	91	PHE	0	-0.056	-0.010	19.959	0.011	0.011	0.000	0.000	0.000	0.000
88	1	92	LEU	0	-0.021	-0.018	16.382	-0.008	-0.008	0.000	0.000	0.000	0.000
89	1	93	VAL	0	0.013	-0.006	15.078	0.006	0.006	0.000	0.000	0.000	0.000
90	1	94	ASP	-1	-0.906	-0.953	9.268	0.031	0.031	0.000	0.000	0.000	0.000
91	1	95	GLU	-1	-0.763	-0.904	11.041	-0.200	-0.200	0.000	0.000	0.000	0.000
92	1	96	ASN	0	-0.039	-0.021	5.786	-0.198	-0.198	0.000	0.000	0.000	0.000
93	1	97	PHE	0	0.029	0.009	4.187	-0.652	-0.400	0.000	-0.024	-0.228	0.000
94	1	98	ARG	1	0.863	0.900	6.028	0.122	0.122	0.000	0.000	0.000	0.000
95	1	99	ASN	0	0.027	-0.011	8.150	-0.014	-0.014	0.000	0.000	0.000	0.000
96	1	100	PHE	0	-0.029	-0.016	2.642	-3.726	-1.944	3.613	-1.327	-4.068	-0.014
97	1	101	LEU	0	-0.001	0.012	5.661	-0.080	-0.080	0.000	0.000	0.000	0.000
98	1	102	LYS	1	0.936	0.969	8.078	0.420	0.420	0.000	0.000	0.000	0.000
99	1	103	LYS	1	0.891	0.969	4.597	3.075	3.150	-0.001	-0.008	-0.065	0.000
100	1	104	TRP	0	-0.053	-0.032	2.552	-1.181	-0.187	0.636	-0.389	-1.241	-0.001
101	1	105	ASN	0	-0.022	-0.003	9.332	0.115	0.115	0.000	0.000	0.000	0.000
102	1	106	ILE	0	0.008	0.008	8.456	0.046	0.046	0.000	0.000	0.000	0.000
103	1	107	ILE	0	0.002	-0.005	12.090	0.008	0.008	0.000	0.000	0.000	0.000
104	1	108	HIS	1	0.824	0.909	15.043	0.212	0.212	0.000	0.000	0.000	0.000
105	1	109	ILE	0	0.029	0.016	11.325	-0.019	-0.019	0.000	0.000	0.000	0.000
106	1	110	GLU	-1	-0.962	-0.996	13.705	-0.092	-0.092	0.000	0.000	0.000	0.000
107	1	111	GLU	-1	-0.911	-0.949	14.384	-0.275	-0.275	0.000	0.000	0.000	0.000
108	1	112	ILE	0	-0.099	-0.036	9.025	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(1:5:PRO)