FMO DATABASE

FMODB ID: ZVGLN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1071152.900746
FMO2-HF: Nuclear repulsion	1020601.777586
FMO2-HF: Total energy	-50551.12316
FMO2-MP2: Total energy	-50697.206445

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.
-6.862	-0.632	2.521	-3.601	-5.15	-0.024

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 : -0.055 / q_NPA : -0.040

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	0.907	0.935	3.361	1.338	2.877	-0.002	-0.492	-1.045	0.002
4	A	4	GLY	0	0.043	0.010	5.416	0.114	0.114	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.032	-0.008	8.933	0.105	0.105	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.019	0.001	12.016	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.017	-0.014	15.154	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.008	-0.001	18.273	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.032	0.016	20.874	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.109	-0.092	24.540	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.077	0.024	28.067	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.014	-0.008	28.605	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.052	0.030	31.000	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.055	-0.002	33.801	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.048	0.007	33.831	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.038	0.024	32.846	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.040	0.043	27.105	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.946	0.959	24.764	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.918	-0.958	26.645	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.026	0.017	26.893	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.032	-0.014	22.711	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.849	-0.905	22.640	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.056	-0.020	23.170	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	HIS	0	0.011	-0.003	21.061	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.780	0.861	18.020	0.052	0.052	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.973	0.998	18.599	0.029	0.029	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.933	0.965	20.309	0.047	0.047	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.007	0.001	14.726	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.865	-0.901	15.517	-0.128	-0.128	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.947	-0.982	16.019	-0.102	-0.102	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.110	-0.054	16.106	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.015	0.012	13.289	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.034	-0.003	11.328	-0.094	-0.094	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.059	-0.037	8.635	-0.119	-0.119	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.822	-0.894	6.164	-1.553	-1.553	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.823	-0.928	9.419	0.074	0.074	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.006	0.012	11.644	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.909	0.953	14.409	0.034	0.034	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.025	0.001	16.957	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.002	-0.002	19.637	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.059	-0.041	21.370	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.075	0.042	24.384	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.023	0.010	25.626	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	ARG	1	1.002	0.995	28.559	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.895	0.942	29.293	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.975	0.985	27.974	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.762	0.915	25.095	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.019	0.001	21.182	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.024	0.003	23.117	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.033	-0.010	18.811	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.773	-0.891	17.969	0.073	0.073	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.849	-0.906	18.045	0.028	0.028	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.009	-0.015	17.278	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.047	0.016	12.685	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.814	0.909	13.676	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.951	-0.985	14.982	0.017	0.017	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.099	-0.012	10.967	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.003	0.015	10.302	0.030	0.030	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.090	-0.032	6.530	-0.118	-0.118	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.831	-0.910	2.636	-5.394	-1.506	2.478	-2.956	-3.410	-0.026
61	A	61	ILE	0	-0.043	-0.020	3.257	-0.224	0.579	0.045	-0.153	-0.695	0.000
62	A	62	ILE	0	-0.008	0.001	5.859	-0.724	-0.724	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.010	0.000	6.414	0.102	0.102	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.038	0.006	11.044	-0.073	-0.073	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.034	0.016	14.756	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.000	0.005	17.181	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.000	20.866	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.061	-0.039	23.030	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ILE	0	0.033	0.007	25.693	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.005	-0.005	28.453	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.039	-0.003	23.192	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.010	0.005	28.115	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.080	0.029	28.192	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	HIS	0	0.014	0.033	26.813	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.002	-0.001	22.716	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.001	-0.014	23.824	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.956	-0.984	25.847	0.062	0.062	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.868	-0.925	25.586	0.054	0.054	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.035	-0.020	19.514	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.017	-0.017	20.498	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.760	-0.834	21.320	0.085	0.085	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.094	-0.046	21.637	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.042	-0.026	16.430	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.027	0.029	17.839	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.071	-0.041	13.375	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.016	0.003	18.833	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.860	0.890	21.831	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.026	-0.004	24.565	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.922	0.960	24.177	-0.048	-0.048	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.018	0.008	21.718	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.015	0.000	15.141	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.804	0.906	16.641	-0.124	-0.124	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.915	-0.953	11.586	0.565	0.565	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.023	-0.019	11.836	-0.066	-0.066	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.962	-0.984	8.525	0.591	0.591	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.021	-0.011	11.628	-0.070	-0.070	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.876	-0.949	12.495	0.087	0.087	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.002	0.002	10.935	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.870	0.956	7.706	-0.116	-0.116	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.992	1.005	6.097	-1.027	-1.027	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.006	-0.010	8.001	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.007	-0.002	9.578	0.012	0.012	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.039	-0.008	12.204	-0.072	-0.072	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.032	-0.024	13.817	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.806	-0.905	16.409	0.064	0.064	0.000	0.000	0.000	0.000
106	A	106	PRO	0	-0.023	-0.019	19.677	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.009	-0.001	20.530	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.039	-0.013	22.825	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.969	-0.983	25.920	0.025	0.025	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.836	-0.896	21.695	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.034	0.003	24.864	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.018	20.956	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.015	0.004	25.530	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	THR	0	0.009	-0.001	27.812	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.022	-0.004	28.473	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.037	-0.006	28.179	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.033	-0.013	30.152	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.004	-0.001	33.341	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.011	0.002	31.445	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.044	-0.006	33.837	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.021	-0.007	35.638	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.040	-0.038	35.482	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.904	0.954	35.524	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.014	0.023	32.990	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.025	-0.008	32.615	-0.002	-0.002	0.000	0.000	0.000	0.000

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