FMO DATABASE

FMODB ID: R8KM8

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:

Apendix: None

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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1072862.101691
FMO2-HF: Nuclear repulsion	1022310.326091
FMO2-HF: Total energy	-50551.7756
FMO2-MP2: Total energy	-50697.912648

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.
-15.234	-8.469	3.903	-4.63	-6.038	-0.038

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 : -0.033 / q_NPA : -0.013

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	0.908	0.941	3.583	1.904	3.876	-0.011	-0.818	-1.143	0.005
4	A	4	GLY	0	0.046	0.008	5.518	0.057	0.057	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.043	-0.013	9.011	0.270	0.270	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.019	0.003	12.099	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.011	-0.011	15.216	0.064	0.064	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.010	0.001	18.346	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.028	0.015	20.928	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.086	-0.074	24.599	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.079	0.024	28.119	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.003	0.002	28.495	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.001	0.013	31.063	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.019	0.015	33.685	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.043	0.005	33.912	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.037	0.022	32.942	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.042	0.037	27.187	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.904	0.935	25.010	0.175	0.175	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.909	-0.954	26.738	-0.153	-0.153	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.027	0.016	27.091	-0.014	-0.014	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.036	-0.013	22.794	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.795	-0.896	22.743	-0.331	-0.331	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.029	0.005	23.283	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.021	-0.002	21.223	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.723	0.825	18.001	0.419	0.419	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.896	0.960	18.720	0.229	0.229	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.937	0.975	20.442	0.174	0.174	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.004	-0.008	14.829	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.831	-0.874	15.657	-0.620	-0.620	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.940	-0.980	16.069	-0.414	-0.414	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.102	-0.053	16.279	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.012	0.011	13.337	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.031	-0.002	11.366	-0.170	-0.170	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.050	-0.035	8.763	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.791	-0.870	6.313	-4.029	-4.029	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.771	-0.884	9.419	-0.697	-0.697	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.020	0.009	11.742	0.071	0.071	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.848	0.919	14.508	0.598	0.598	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.012	0.006	17.034	0.037	0.037	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.006	-0.008	19.626	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.065	-0.043	21.419	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.066	0.036	24.426	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.018	0.006	25.652	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.985	0.990	28.573	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.916	0.952	29.238	0.078	0.078	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.954	0.975	27.990	0.100	0.100	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.797	0.914	24.822	0.175	0.175	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.021	0.007	21.142	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.036	0.004	23.152	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.047	-0.005	18.768	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.753	-0.865	17.975	-0.092	-0.092	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.827	-0.880	18.184	-0.203	-0.203	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.003	-0.008	17.399	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.054	0.020	12.899	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.774	0.871	13.755	0.018	0.018	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.956	-0.987	15.007	-0.408	-0.408	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.107	-0.023	11.106	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.032	-0.001	10.321	0.126	0.126	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.069	-0.024	6.548	-0.515	-0.515	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.827	-0.899	2.492	-12.688	-8.555	3.890	-3.697	-4.326	-0.043
61	A	61	ILE	0	-0.039	-0.021	3.308	0.688	1.348	0.024	-0.115	-0.569	0.000
62	A	62	ILE	0	-0.010	-0.002	5.835	-0.878	-0.878	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.017	0.005	6.336	0.239	0.239	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.035	0.005	11.085	-0.135	-0.135	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.036	0.017	14.792	0.053	0.053	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.001	0.006	17.239	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.000	-0.003	20.917	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.058	-0.038	23.100	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.039	0.007	25.756	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.013	-0.010	28.518	0.009	0.009	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.003	-0.043	23.076	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.014	0.009	28.146	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.069	0.025	28.205	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.009	0.018	26.961	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.006	-0.002	22.767	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.007	-0.005	23.825	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.881	-0.948	26.034	0.098	0.098	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.863	-0.928	25.853	0.028	0.028	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.027	-0.018	19.369	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.011	-0.013	20.828	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.758	-0.827	21.654	0.106	0.106	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.101	-0.044	21.859	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.049	-0.034	16.562	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.036	0.032	18.077	0.028	0.028	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.085	-0.046	13.591	0.029	0.029	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.027	0.011	19.166	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.800	0.857	22.111	-0.097	-0.097	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.026	-0.007	24.813	0.015	0.015	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.788	0.862	24.230	-0.112	-0.112	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.001	0.002	21.718	0.016	0.016	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.026	-0.010	15.146	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.789	0.902	16.673	-0.181	-0.181	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.907	-0.952	11.067	1.169	1.169	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.007	-0.012	12.056	-0.073	-0.073	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.869	-0.939	9.602	1.182	1.182	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.038	-0.014	11.867	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.840	-0.919	12.702	-0.108	-0.108	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.004	0.001	11.157	-0.075	-0.075	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.838	0.930	7.916	0.504	0.504	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.914	0.966	6.368	-1.440	-1.440	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.009	-0.012	8.240	-0.202	-0.202	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.018	0.006	9.550	0.095	0.095	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.037	-0.006	12.191	-0.140	-0.140	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.034	-0.020	13.950	0.044	0.044	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.759	-0.862	16.438	0.145	0.145	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.035	-0.020	19.728	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.018	0.001	20.604	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.032	-0.009	22.898	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.846	-0.900	25.967	0.075	0.075	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.835	-0.893	21.633	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.041	0.009	24.942	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	-0.019	21.209	-0.013	-0.013	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.013	0.006	25.675	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.002	-0.003	27.908	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.019	-0.004	28.539	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.038	-0.008	28.264	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.030	-0.012	30.264	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.005	0.002	33.317	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.005	0.003	31.283	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.009	0.010	33.958	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.064	-0.028	35.756	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.035	-0.036	35.434	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.901	0.956	35.651	0.069	0.069	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.019	0.020	33.086	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.014	-0.005	32.583	-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:MET)