FMO DATABASE

FMODB ID: 89RZY

Calculation Name: 1TQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TQG

Chain ID: A

ChEMBL ID:

UniProt ID: Q56310

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	105
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-806457.958228
FMO2-HF: Nuclear repulsion	763509.844154
FMO2-HF: Total energy	-42948.114074
FMO2-MP2: Total energy	-43068.572693

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
-6.372	-1.53	5.438	-5.639	-4.64	-0.047

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.018

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	2	HIS	0	0.076	0.022	3.786	-0.908	0.658	-0.020	-0.850	-0.696	0.004
4	A	3	MET	0	0.007	-0.003	6.966	0.169	0.169	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.898	-0.947	2.299	-4.102	-1.656	3.035	-3.101	-2.380	-0.037
6	A	5	TYR	0	0.036	0.004	2.456	-1.563	-0.733	2.423	-1.688	-1.564	-0.014
7	A	6	LEU	0	-0.036	-0.014	6.859	0.184	0.184	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.014	0.012	9.004	0.089	0.089	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.030	0.016	7.650	0.045	0.045	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.025	0.006	10.271	0.054	0.054	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.057	-0.032	12.660	0.043	0.043	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.928	-0.964	13.358	-0.067	-0.067	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.854	-0.939	13.448	-0.156	-0.156	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.091	-0.054	16.071	0.019	0.019	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.806	0.859	18.126	0.086	0.086	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.898	-0.916	19.210	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	16	TYR	0	0.014	-0.003	18.858	0.014	0.014	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.052	-0.032	21.793	0.007	0.007	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.054	-0.015	23.899	0.008	0.008	0.000	0.000	0.000	0.000
20	A	19	ASN	0	0.046	0.019	24.111	0.010	0.010	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.037	-0.011	26.771	0.003	0.003	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.067	-0.046	27.770	0.007	0.007	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.887	-0.943	29.301	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.030	-0.038	31.125	0.002	0.002	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.045	-0.033	31.923	0.002	0.002	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.006	0.022	34.495	0.003	0.003	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.838	-0.923	35.954	-0.025	-0.025	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.064	-0.034	36.667	0.001	0.001	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.964	-0.978	38.760	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.762	0.880	39.809	0.027	0.027	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.012	-0.008	42.083	0.002	0.002	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.047	0.033	41.665	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-1.024	-1.022	42.366	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.889	-0.943	40.309	-0.036	-0.036	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.016	-0.011	39.541	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.869	-0.910	34.582	-0.053	-0.053	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.036	0.034	35.313	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.010	-0.004	34.596	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.019	-0.029	33.884	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.905	-0.940	31.077	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.045	0.032	29.725	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.055	-0.035	29.615	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.863	0.916	27.461	0.055	0.055	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.032	0.035	25.222	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.011	0.000	24.588	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	45	HIS	0	-0.080	-0.045	25.236	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.007	-0.002	20.331	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.012	0.000	20.339	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.801	0.896	20.727	0.097	0.097	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.020	-0.012	20.592	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	50	MET	0	0.028	0.021	15.461	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.018	-0.003	16.331	-0.034	-0.034	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.042	-0.017	17.922	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.107	-0.045	14.310	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	54	MET	0	0.010	0.013	10.373	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.023	0.003	14.528	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	56	PHE	0	-0.024	-0.008	14.206	0.026	0.026	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.029	0.003	19.324	0.018	0.018	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.019	-0.028	22.829	0.010	0.010	0.000	0.000	0.000	0.000
60	A	59	MET	0	0.063	0.055	19.402	0.007	0.007	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.053	0.026	21.865	0.009	0.009	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.918	0.953	23.555	0.118	0.118	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.006	-0.002	26.512	0.008	0.008	0.000	0.000	0.000	0.000
64	A	63	CYS	0	0.026	0.014	24.159	0.006	0.006	0.000	0.000	0.000	0.000
65	A	64	HIS	0	-0.047	-0.026	26.765	0.006	0.006	0.000	0.000	0.000	0.000
66	A	65	THR	0	-0.035	-0.022	28.685	0.007	0.007	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.005	0.004	28.443	0.005	0.005	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.661	-0.804	27.905	-0.099	-0.099	0.000	0.000	0.000	0.000
69	A	68	ASN	0	-0.018	-0.007	30.927	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.093	-0.038	33.992	0.005	0.005	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.061	0.024	32.836	0.003	0.003	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.864	-0.923	33.789	-0.066	-0.066	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.956	0.979	35.575	0.056	0.056	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.026	-0.003	38.215	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.869	0.933	34.037	0.065	0.065	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.073	-0.028	37.890	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.040	-0.021	41.065	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.959	-0.989	41.036	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.085	-0.042	39.600	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.958	0.972	43.117	0.029	0.029	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.085	0.051	38.476	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.022	-0.007	42.096	0.002	0.002	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.121	0.037	42.175	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.878	-0.925	41.747	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.133	-0.067	38.749	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.045	0.015	37.283	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.848	-0.907	36.846	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.849	0.913	36.509	0.042	0.042	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.023	-0.018	32.516	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.083	0.038	32.176	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.005	0.016	31.876	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.039	-0.025	30.430	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.039	0.006	27.444	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.844	-0.919	26.989	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	94	MET	0	-0.102	-0.048	27.003	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.000	-0.022	22.628	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.072	0.036	22.822	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.921	0.963	22.879	0.044	0.044	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.143	-0.067	21.837	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.031	0.015	17.671	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.799	-0.887	18.250	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.904	0.938	19.822	0.089	0.089	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.064	-0.009	13.980	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.013	0.002	13.941	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.065	-0.015	16.265	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:GLY)