FMO DATABASE

FMODB ID: MMK4Z

Calculation Name: 1T1J-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T1J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I3M0

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	120
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1027194.573323
FMO2-HF: Nuclear repulsion	978473.558411
FMO2-HF: Total energy	-48721.014913
FMO2-MP2: Total energy	-48860.676769

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:ACE )

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

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.
-0.085999999999999	1.202	-0.006	-0.619	-0.663	-0.002

Interaction energy analysis for fragmet #1(A:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.006

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	1	MET	0	-0.014	0.030	3.846	0.477	1.765	-0.006	-0.619	-0.663	-0.002
4	A	2	ARG	1	0.766	0.837	6.219	0.542	0.542	0.000	0.000	0.000	0.000
5	A	3	LYS	1	0.942	0.970	8.082	0.714	0.714	0.000	0.000	0.000	0.000
6	A	4	ILE	0	0.047	0.024	12.480	0.010	0.010	0.000	0.000	0.000	0.000
7	A	5	PHE	0	0.039	0.033	15.536	0.042	0.042	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.019	-0.017	19.184	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	7	ALA	0	0.029	0.019	20.880	0.019	0.019	0.000	0.000	0.000	0.000
10	A	8	CYS	0	-0.004	-0.011	24.502	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	9	PRO	0	-0.040	0.001	27.317	0.005	0.005	0.000	0.000	0.000	0.000
12	A	10	TYR	0	0.029	-0.031	31.057	0.002	0.002	0.000	0.000	0.000	0.000
13	A	11	SER	0	0.021	-0.001	32.920	0.005	0.005	0.000	0.000	0.000	0.000
14	A	12	HIS	0	0.044	0.015	36.571	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	13	ALA	0	-0.081	-0.043	39.212	0.002	0.002	0.000	0.000	0.000	0.000
16	A	14	ASP	-1	-0.829	-0.917	41.514	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	15	ALA	0	0.032	0.006	40.050	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	16	GLU	-1	-0.877	-0.937	38.336	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	17	VAL	0	-0.004	0.001	36.467	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	18	VAL	0	-0.065	-0.027	34.920	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.848	-0.927	33.790	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	20	GLN	0	-0.013	-0.017	33.228	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	21	ARG	1	0.805	0.904	31.126	0.056	0.056	0.000	0.000	0.000	0.000
24	A	22	PHE	0	0.015	0.016	29.161	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	23	ARG	1	0.876	0.942	28.362	0.029	0.029	0.000	0.000	0.000	0.000
26	A	24	ALA	0	0.025	0.018	27.818	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	25	CYS	0	0.024	-0.007	24.134	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	26	ASN	0	-0.024	-0.001	23.632	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.931	-0.954	23.128	-0.046	-0.046	0.000	0.000	0.000	0.000
30	A	28	VAL	0	-0.011	0.003	20.320	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	29	ALA	0	0.023	0.004	19.307	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	30	ALA	0	-0.019	-0.011	18.218	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	31	THR	0	-0.043	-0.024	17.093	0.012	0.012	0.000	0.000	0.000	0.000
34	A	32	ILE	0	0.020	0.022	13.930	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	33	VAL	0	-0.011	-0.010	13.451	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	34	ARG	1	0.897	0.946	13.709	0.069	0.069	0.000	0.000	0.000	0.000
37	A	35	ALA	0	-0.041	-0.007	11.557	0.033	0.033	0.000	0.000	0.000	0.000
38	A	36	GLY	0	-0.015	0.000	9.440	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	37	HIS	0	0.011	0.012	7.898	-0.112	-0.112	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.022	-0.011	10.656	0.086	0.086	0.000	0.000	0.000	0.000
41	A	39	VAL	0	-0.003	0.002	13.013	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	40	PHE	0	0.019	0.013	16.307	0.030	0.030	0.000	0.000	0.000	0.000
43	A	41	SER	0	-0.009	-0.041	19.723	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	42	GLN	0	0.002	-0.004	22.126	0.015	0.015	0.000	0.000	0.000	0.000
45	A	43	VAL	0	0.044	0.013	25.213	0.010	0.010	0.000	0.000	0.000	0.000
46	A	44	SER	0	-0.031	0.000	24.312	0.004	0.004	0.000	0.000	0.000	0.000
47	A	45	MET	0	-0.005	0.004	25.132	0.008	0.008	0.000	0.000	0.000	0.000
48	A	46	SER	0	0.009	-0.006	27.036	0.008	0.008	0.000	0.000	0.000	0.000
49	A	47	HIS	0	0.048	0.076	30.078	0.002	0.002	0.000	0.000	0.000	0.000
50	A	48	PRO	0	-0.014	-0.023	30.011	0.004	0.004	0.000	0.000	0.000	0.000
51	A	49	ILE	0	0.027	0.016	29.843	0.003	0.003	0.000	0.000	0.000	0.000
52	A	50	ASN	0	0.042	0.011	33.411	0.003	0.003	0.000	0.000	0.000	0.000
53	A	51	LEU	0	-0.059	-0.010	35.785	0.002	0.002	0.000	0.000	0.000	0.000
54	A	52	CYS	0	-0.108	-0.056	36.813	0.003	0.003	0.000	0.000	0.000	0.000
55	A	53	LEU	0	-0.022	0.002	36.104	0.001	0.001	0.000	0.000	0.000	0.000
56	A	54	ALA	0	0.006	-0.001	40.121	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	55	GLU	-1	-0.926	-0.967	42.757	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	56	LEU	0	-0.058	-0.012	39.873	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.837	-0.920	42.839	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	58	ARG	1	0.955	0.954	38.899	0.040	0.040	0.000	0.000	0.000	0.000
61	A	59	ALA	0	-0.023	-0.002	38.825	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	60	ALA	0	0.004	0.007	39.399	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	61	ILE	0	0.011	0.013	35.284	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	62	GLY	0	0.002	-0.003	34.734	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.926	0.950	34.409	0.040	0.040	0.000	0.000	0.000	0.000
66	A	64	LEU	0	0.007	0.004	35.362	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	65	TRP	0	0.000	-0.015	28.571	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	66	ALA	0	-0.027	0.022	30.303	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	67	PRO	0	-0.017	-0.013	29.787	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	68	VAL	0	0.007	0.009	27.391	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	69	ASP	-1	-0.765	-0.903	26.004	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	70	ALA	0	0.008	-0.002	24.840	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	71	PHE	0	-0.005	0.018	21.664	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	72	TYR	0	-0.013	-0.009	20.503	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	73	MET	0	-0.055	-0.028	20.087	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.944	-0.961	20.361	-0.138	-0.138	0.000	0.000	0.000	0.000
77	A	75	HIS	1	0.801	0.890	17.595	0.109	0.109	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.077	-0.025	15.256	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.910	-0.977	11.748	-0.405	-0.405	0.000	0.000	0.000	0.000
80	A	78	GLU	-1	-0.830	-0.882	12.804	-0.547	-0.547	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.034	0.000	16.362	0.026	0.026	0.000	0.000	0.000	0.000
82	A	80	ILE	0	-0.006	0.001	15.849	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	81	VAL	0	0.008	-0.010	20.078	0.020	0.020	0.000	0.000	0.000	0.000
84	A	82	LEU	0	0.016	0.000	23.790	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	83	ASP	-1	-0.812	-0.896	24.921	-0.108	-0.108	0.000	0.000	0.000	0.000
86	A	84	LEU	0	0.002	0.008	27.806	0.008	0.008	0.000	0.000	0.000	0.000
87	A	85	PRO	0	0.030	-0.010	30.483	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	86	GLY	0	0.027	0.005	34.149	0.002	0.002	0.000	0.000	0.000	0.000
89	A	87	TRP	0	0.008	0.004	29.003	0.001	0.001	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.952	0.980	31.719	0.080	0.080	0.000	0.000	0.000	0.000
91	A	89	ASP	-1	-0.935	-0.959	33.573	-0.061	-0.061	0.000	0.000	0.000	0.000
92	A	90	SER	0	-0.059	-0.018	31.158	0.005	0.005	0.000	0.000	0.000	0.000
93	A	91	ALA	0	0.010	-0.010	32.932	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	92	GLY	0	0.014	0.008	30.425	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	93	ILE	0	0.071	0.033	27.526	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	94	ARG	1	0.909	0.962	28.283	0.072	0.072	0.000	0.000	0.000	0.000
97	A	95	ARG	1	0.836	0.911	28.500	0.085	0.085	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.819	-0.909	24.783	-0.113	-0.113	0.000	0.000	0.000	0.000
99	A	97	MET	0	-0.005	-0.014	24.881	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.938	-0.966	25.624	-0.118	-0.118	0.000	0.000	0.000	0.000
101	A	99	PHE	0	-0.027	-0.011	21.926	0.002	0.002	0.000	0.000	0.000	0.000
102	A	100	PHE	0	-0.004	-0.011	18.293	0.001	0.001	0.000	0.000	0.000	0.000
103	A	101	GLU	-1	-0.933	-0.956	22.203	-0.193	-0.193	0.000	0.000	0.000	0.000
104	A	102	ALA	0	-0.014	-0.007	24.187	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	103	GLY	0	-0.050	-0.018	22.674	0.005	0.005	0.000	0.000	0.000	0.000
106	A	104	GLY	0	-0.040	-0.012	21.354	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	105	GLN	0	-0.071	-0.029	16.617	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	106	ARG	1	0.845	0.910	14.176	0.418	0.418	0.000	0.000	0.000	0.000
109	A	107	VAL	0	0.051	0.024	18.049	0.002	0.002	0.000	0.000	0.000	0.000
110	A	108	SER	0	-0.043	-0.020	18.422	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	109	LEU	0	-0.037	0.000	20.868	0.013	0.013	0.000	0.000	0.000	0.000
112	A	110	TRP	0	0.028	-0.006	17.489	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	111	SER	0	-0.060	-0.058	21.833	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	112	GLU	-1	-0.877	-0.949	22.008	-0.168	-0.168	0.000	0.000	0.000	0.000
115	A	113	VAL	0	-0.038	-0.022	17.031	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	114	GLU	-1	-0.866	-0.907	17.366	-0.132	-0.132	0.000	0.000	0.000	0.000
117	A	115	HIS	0	-0.027	-0.026	17.520	0.001	0.001	0.000	0.000	0.000	0.000
118	A	116	GLU	-1	-0.805	-0.873	13.401	-0.421	-0.421	0.000	0.000	0.000	0.000
119	A	117	PHE	0	-0.095	-0.054	12.614	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	118	ARG	0	-0.091	-0.046	14.577	0.023	0.023	0.000	0.000	0.000	0.000

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