FMO DATABASE

FMODB ID: QV4MY

Calculation Name: 1TJN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TJN

Chain ID: A

ChEMBL ID:

UniProt ID: O29537

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	OptAll
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	125
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1076147.023096
FMO2-HF: Nuclear repulsion	1025594.99099
FMO2-HF: Total energy	-50552.032106
FMO2-MP2: Total energy	-50698.165252

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:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-12.61	-5.984	3.619	-4.344	-5.902	-0.028

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.008

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	3	ARG	1	0.886	0.934	3.863	1.873	3.663	-0.012	-0.763	-1.015	0.004
4	A	4	GLY	0	0.061	0.015	5.783	0.122	0.122	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.043	-0.022	9.137	0.227	0.227	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.012	0.002	12.130	-0.035	-0.035	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.012	0.013	15.369	0.059	0.059	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.012	0.001	18.347	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.038	0.015	20.825	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.084	-0.070	24.558	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.084	0.054	28.096	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.013	-0.020	28.231	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.002	0.000	30.773	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.004	0.024	33.307	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.054	0.016	33.769	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.048	0.025	32.893	0.006	0.006	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.015	0.022	27.054	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.891	0.923	25.242	0.135	0.135	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.914	-0.947	26.919	-0.137	-0.137	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.020	0.004	26.855	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.037	-0.009	22.503	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.759	-0.853	22.709	-0.297	-0.297	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.034	-0.005	23.449	-0.025	-0.025	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.013	-0.008	21.446	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.698	0.791	18.083	0.365	0.365	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.879	0.945	18.559	0.212	0.212	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.944	0.976	20.345	0.163	0.163	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.003	0.003	14.657	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.826	-0.873	15.742	-0.551	-0.551	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.932	-0.976	16.533	-0.376	-0.376	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.109	-0.063	16.431	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.021	0.013	13.828	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.026	-0.003	11.909	-0.158	-0.158	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.058	-0.042	8.999	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.782	-0.860	6.338	-3.803	-3.803	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.746	-0.872	9.328	-0.550	-0.550	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.024	0.009	11.807	0.066	0.066	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.834	0.922	14.584	0.483	0.483	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.015	-0.008	17.118	0.027	0.027	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.001	-0.003	19.721	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.051	-0.041	21.486	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.053	0.033	24.441	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.022	0.010	25.629	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.952	0.973	28.638	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.889	0.935	28.072	0.040	0.040	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.937	0.992	27.635	0.065	0.065	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.840	0.901	24.300	0.129	0.129	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.035	0.026	20.963	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.024	0.014	23.178	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.041	0.000	19.088	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.731	-0.851	17.946	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.821	-0.891	18.095	-0.129	-0.129	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.012	-0.017	17.444	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.050	0.026	12.829	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.749	0.862	13.717	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.907	-0.963	15.004	-0.295	-0.295	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.152	-0.046	11.263	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.049	-0.019	10.294	0.193	0.193	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.051	-0.018	6.344	-0.512	-0.512	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.817	-0.898	2.566	-10.072	-6.179	3.543	-3.393	-4.044	-0.032
61	A	61	ILE	0	-0.034	-0.016	3.062	0.467	1.410	0.088	-0.188	-0.843	0.000
62	A	62	ILE	0	-0.016	-0.001	5.621	-1.060	-1.060	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.031	0.011	6.145	0.183	0.183	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.018	-0.001	10.829	-0.129	-0.129	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.044	0.018	14.595	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.010	0.013	17.085	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	-0.002	20.836	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.059	-0.041	22.996	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.047	0.005	25.716	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.021	-0.006	28.520	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.031	-0.063	22.967	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.027	0.018	28.241	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.056	0.021	28.089	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	HIS	0	0.001	0.015	26.756	0.003	0.003	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.011	-0.004	22.316	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.015	0.002	23.515	0.016	0.016	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.877	-0.943	25.675	0.120	0.120	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.875	-0.936	25.471	0.061	0.061	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.020	-0.014	19.033	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.026	-0.018	20.712	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.742	-0.831	21.349	0.147	0.147	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.114	-0.047	22.006	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.033	-0.026	16.521	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.015	0.018	18.249	0.038	0.038	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.059	-0.025	13.324	0.025	0.025	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.013	0.001	18.977	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.800	0.867	21.962	-0.124	-0.124	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.023	-0.004	24.994	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.743	0.821	24.308	-0.114	-0.114	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.004	0.006	21.306	0.019	0.019	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.029	-0.016	14.672	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.787	0.888	16.136	-0.199	-0.199	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.890	-0.954	10.320	1.351	1.351	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.012	0.002	12.003	-0.106	-0.106	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.865	-0.938	9.201	1.480	1.480	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.013	-0.008	11.589	-0.128	-0.128	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.861	-0.923	12.352	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.005	0.009	10.872	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.823	0.911	7.662	0.316	0.316	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.870	0.955	5.918	-1.757	-1.757	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.010	-0.012	7.895	-0.230	-0.230	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.014	0.001	9.124	0.079	0.079	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.004	0.012	11.910	-0.141	-0.141	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.041	-0.020	14.023	0.036	0.036	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.676	-0.805	16.618	0.131	0.131	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.020	-0.006	19.889	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.006	-0.007	20.883	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.043	-0.017	23.106	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.845	-0.883	25.797	0.072	0.072	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.839	-0.901	21.892	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.045	0.013	24.902	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.019	-0.019	21.211	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.000	0.008	25.326	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.015	-0.008	27.627	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.013	-0.012	28.471	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.039	-0.005	28.105	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.022	-0.012	30.143	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.010	0.002	33.263	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.003	-0.006	31.383	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.017	0.000	34.042	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.072	-0.034	35.622	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.013	-0.029	35.538	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.888	0.956	35.899	0.067	0.067	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.031	0.026	33.401	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.006	0.010	32.731	-0.005	-0.005	0.000	0.000	0.000	0.000

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