FMO DATABASE

FMODB ID: NNKMQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-806111.234969
FMO2-HF: Nuclear repulsion	763162.386397
FMO2-HF: Total energy	-42948.848572
FMO2-MP2: Total energy	-43069.325476

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.
-8.995	-4.854	6.539	-5.871	-4.811	-0.049

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 : 0.015 / q_NPA : 0.012

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	A	2	HIS	0	0.081	0.024	3.786	-0.255	0.953	-0.019	-0.596	-0.594	0.002
4	A	3	MET	0	0.010	-0.004	6.967	0.252	0.252	0.000	0.000	0.000	0.000
5	A	4	GLU	-1	-0.891	-0.945	2.290	-7.600	-5.803	4.367	-3.570	-2.594	-0.037
6	A	5	TYR	0	0.032	0.004	2.478	-1.552	-0.416	2.191	-1.705	-1.623	-0.014
7	A	6	LEU	0	-0.030	-0.010	6.844	0.302	0.302	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.010	0.010	9.005	0.157	0.157	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.022	0.013	7.548	0.103	0.103	0.000	0.000	0.000	0.000
10	A	9	PHE	0	0.029	0.007	10.254	0.118	0.118	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.044	-0.024	12.640	0.081	0.081	0.000	0.000	0.000	0.000
12	A	11	ASP	-1	-0.931	-0.962	13.497	-0.287	-0.287	0.000	0.000	0.000	0.000
13	A	12	GLU	-1	-0.889	-0.953	13.380	-0.180	-0.180	0.000	0.000	0.000	0.000
14	A	13	THR	0	-0.078	-0.061	16.049	0.051	0.051	0.000	0.000	0.000	0.000
15	A	14	LYS	1	0.821	0.874	18.113	0.269	0.269	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.908	-0.927	19.191	-0.133	-0.133	0.000	0.000	0.000	0.000
17	A	16	TYR	0	0.028	0.001	19.103	0.030	0.030	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.050	-0.024	21.697	0.014	0.014	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.070	-0.029	23.882	0.004	0.004	0.000	0.000	0.000	0.000
20	A	19	ASN	0	0.026	0.008	23.854	0.014	0.014	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.034	-0.002	26.749	0.010	0.010	0.000	0.000	0.000	0.000
22	A	21	ASN	0	-0.058	-0.048	27.875	0.012	0.012	0.000	0.000	0.000	0.000
23	A	22	ASP	-1	-0.849	-0.915	29.119	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.026	-0.036	31.106	0.004	0.004	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.042	-0.033	31.932	0.007	0.007	0.000	0.000	0.000	0.000
26	A	25	LEU	0	-0.002	0.017	34.476	0.005	0.005	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.792	-0.888	35.971	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.060	-0.027	36.594	0.004	0.004	0.000	0.000	0.000	0.000
29	A	28	GLU	-1	-0.968	-0.980	38.736	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	29	LYS	1	0.735	0.856	39.113	0.059	0.059	0.000	0.000	0.000	0.000
31	A	30	ASN	0	-0.040	-0.020	42.057	0.004	0.004	0.000	0.000	0.000	0.000
32	A	31	PRO	0	0.056	0.041	41.640	0.000	0.000	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.936	-0.974	42.340	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.877	-0.934	40.030	-0.038	-0.038	0.000	0.000	0.000	0.000
35	A	34	MET	0	0.025	-0.003	39.513	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.798	-0.854	34.626	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	36	LEU	0	0.033	0.027	35.285	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.010	-0.009	34.569	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	38	ASN	0	-0.036	-0.042	33.843	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.915	-0.951	31.040	-0.064	-0.064	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.041	0.031	29.696	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.058	-0.037	29.588	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	42	ARG	1	0.797	0.873	27.611	0.047	0.047	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.047	0.046	25.193	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	44	LEU	0	0.014	0.002	24.560	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	45	HIS	0	-0.017	-0.010	25.007	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	46	THR	0	-0.006	-0.007	20.412	0.003	0.003	0.000	0.000	0.000	0.000
48	A	47	LEU	0	0.019	0.013	20.504	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	48	LYS	1	0.754	0.869	20.745	0.055	0.055	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.024	-0.015	20.607	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	50	MET	0	0.038	0.029	15.649	0.007	0.007	0.000	0.000	0.000	0.000
52	A	51	ALA	0	0.007	-0.002	16.346	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.033	-0.015	17.933	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.073	-0.031	14.064	0.011	0.011	0.000	0.000	0.000	0.000
55	A	54	MET	0	-0.016	0.004	10.286	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	55	GLY	0	-0.020	0.002	14.537	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	56	PHE	0	-0.027	-0.011	14.429	0.010	0.010	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.025	-0.001	19.334	0.013	0.013	0.000	0.000	0.000	0.000
59	A	58	SER	0	-0.024	-0.032	22.837	0.014	0.014	0.000	0.000	0.000	0.000
60	A	59	MET	0	0.076	0.058	19.467	0.003	0.003	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.051	0.031	21.826	0.010	0.010	0.000	0.000	0.000	0.000
62	A	61	LYS	1	0.930	0.962	23.568	0.102	0.102	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.013	-0.001	26.338	0.009	0.009	0.000	0.000	0.000	0.000
64	A	63	CYS	0	0.024	0.008	24.249	0.003	0.003	0.000	0.000	0.000	0.000
65	A	64	HIS	0	-0.041	-0.018	26.782	0.010	0.010	0.000	0.000	0.000	0.000
66	A	65	THR	0	-0.038	-0.031	28.700	0.008	0.008	0.000	0.000	0.000	0.000
67	A	66	LEU	0	-0.010	0.007	28.508	0.005	0.005	0.000	0.000	0.000	0.000
68	A	67	GLU	-1	-0.696	-0.825	27.899	-0.062	-0.062	0.000	0.000	0.000	0.000
69	A	68	ASN	0	-0.017	-0.019	30.945	0.008	0.008	0.000	0.000	0.000	0.000
70	A	69	ILE	0	-0.077	-0.027	34.008	0.005	0.005	0.000	0.000	0.000	0.000
71	A	70	LEU	0	0.059	0.023	32.793	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	ASP	-1	-0.831	-0.904	33.798	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	72	LYS	1	0.857	0.925	35.593	0.039	0.039	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.015	0.000	38.249	0.003	0.003	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.864	0.925	34.536	0.039	0.039	0.000	0.000	0.000	0.000
76	A	75	ASN	0	-0.100	-0.046	37.526	0.005	0.005	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.045	-0.027	41.083	0.002	0.002	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.889	-0.933	40.842	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.082	-0.040	39.584	0.000	0.000	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.877	0.920	43.138	0.031	0.031	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.057	0.036	38.608	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	81	THR	0	-0.012	-0.002	42.072	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	SER	0	0.105	0.031	42.155	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.877	-0.927	41.729	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.104	-0.062	38.743	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.047	0.021	37.597	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.858	-0.914	36.828	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.835	0.911	36.494	0.050	0.050	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.008	-0.007	32.514	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.089	0.038	32.158	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	90	ALA	0	-0.003	0.009	31.862	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	91	GLY	0	-0.033	-0.023	30.415	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	92	VAL	0	0.024	0.000	27.378	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.848	-0.912	26.975	-0.125	-0.125	0.000	0.000	0.000	0.000
95	A	94	MET	0	-0.097	-0.048	27.058	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	95	ILE	0	-0.016	-0.026	22.590	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	96	THR	0	0.060	0.023	22.811	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	97	ARG	1	0.940	0.972	22.872	0.121	0.121	0.000	0.000	0.000	0.000
99	A	98	MET	0	-0.128	-0.058	21.729	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	99	VAL	0	0.024	0.009	17.719	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.801	-0.894	18.246	-0.270	-0.270	0.000	0.000	0.000	0.000
102	A	101	LYS	1	0.926	0.964	19.826	0.166	0.166	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.079	-0.007	14.063	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.034	0.028	13.827	-0.049	-0.049	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.131	-0.069	16.273	0.046	0.046	0.000	0.000	0.000	0.000

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