FMO DATABASE

FMODB ID: 2231R

Calculation Name: 1T1J-A-Xray372

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: 2023-06-20

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	119
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1025374.085722
FMO2-HF: Nuclear repulsion	976802.856259
FMO2-HF: Total energy	-48571.229463
FMO2-MP2: Total energy	-48710.362433

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:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-79.751	-77.815	-0.011	-0.618	-1.306	0.001

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.920 / q_NPA : 0.945

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	ARG	1	0.759	0.830	3.879	39.067	40.628	-0.010	-0.559	-0.991	0.001
4	A	3	LYS	1	0.923	0.950	5.839	35.763	35.763	0.000	0.000	0.000	0.000
5	A	4	ILE	0	0.033	0.030	8.977	1.053	1.053	0.000	0.000	0.000	0.000
6	A	5	PHE	0	0.031	0.016	11.940	1.103	1.103	0.000	0.000	0.000	0.000
7	A	6	LEU	0	-0.020	-0.014	15.642	-0.393	-0.393	0.000	0.000	0.000	0.000
8	A	7	ALA	0	0.040	0.027	17.162	0.881	0.881	0.000	0.000	0.000	0.000
9	A	8	CYS	0	-0.015	-0.018	20.426	-0.295	-0.295	0.000	0.000	0.000	0.000
10	A	9	PRO	0	-0.049	-0.006	23.333	0.406	0.406	0.000	0.000	0.000	0.000
11	A	10	TYR	0	0.030	0.004	27.053	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	11	SER	0	0.026	0.003	29.172	0.252	0.252	0.000	0.000	0.000	0.000
13	A	12	HIS	0	0.054	0.041	32.724	0.057	0.057	0.000	0.000	0.000	0.000
14	A	13	ALA	0	-0.046	-0.026	35.449	0.091	0.091	0.000	0.000	0.000	0.000
15	A	14	ASP	-1	-0.826	-0.914	37.702	-8.188	-8.188	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.041	0.007	36.432	-0.276	-0.276	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.833	-0.890	35.367	-9.412	-9.412	0.000	0.000	0.000	0.000
18	A	17	VAL	0	-0.017	-0.013	32.497	-0.345	-0.345	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.057	-0.022	31.600	-0.395	-0.395	0.000	0.000	0.000	0.000
20	A	19	GLU	-1	-0.739	-0.846	30.616	-10.666	-10.666	0.000	0.000	0.000	0.000
21	A	20	GLN	0	-0.072	-0.058	30.017	-0.590	-0.590	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.788	0.879	27.206	9.953	9.953	0.000	0.000	0.000	0.000
23	A	22	PHE	0	0.019	0.021	25.847	-0.629	-0.629	0.000	0.000	0.000	0.000
24	A	23	ARG	1	0.788	0.876	25.489	10.173	10.173	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.011	0.006	24.088	-0.465	-0.465	0.000	0.000	0.000	0.000
26	A	25	CYS	0	0.011	-0.009	21.108	-0.781	-0.781	0.000	0.000	0.000	0.000
27	A	26	ASN	0	-0.002	0.021	20.665	-1.081	-1.081	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.770	-0.844	20.285	-16.277	-16.277	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.003	0.021	16.411	-0.945	-0.945	0.000	0.000	0.000	0.000
30	A	29	ALA	0	0.040	0.010	16.145	-1.470	-1.470	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.010	-0.004	16.125	-1.263	-1.263	0.000	0.000	0.000	0.000
32	A	31	THR	0	-0.055	-0.040	13.233	-0.932	-0.932	0.000	0.000	0.000	0.000
33	A	32	ILE	0	0.018	0.017	10.929	-1.802	-1.802	0.000	0.000	0.000	0.000
34	A	33	VAL	0	-0.001	-0.002	11.290	-2.418	-2.418	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.720	0.812	12.122	16.755	16.755	0.000	0.000	0.000	0.000
36	A	35	ALA	0	-0.018	0.002	8.279	-0.706	-0.706	0.000	0.000	0.000	0.000
37	A	36	GLY	0	-0.030	-0.007	7.385	-4.907	-4.907	0.000	0.000	0.000	0.000
38	A	37	HIS	0	-0.007	-0.007	4.743	-3.678	-3.303	-0.001	-0.059	-0.315	0.000
39	A	38	VAL	0	-0.002	0.001	8.809	3.109	3.109	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.008	-0.005	10.918	-0.798	-0.798	0.000	0.000	0.000	0.000
41	A	40	PHE	0	0.004	0.006	13.762	1.085	1.085	0.000	0.000	0.000	0.000
42	A	41	SER	0	0.020	-0.005	17.126	0.028	0.028	0.000	0.000	0.000	0.000
43	A	42	GLN	0	-0.006	0.011	19.421	0.660	0.660	0.000	0.000	0.000	0.000
44	A	43	VAL	0	0.045	0.011	22.361	0.454	0.454	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.031	-0.027	22.126	0.211	0.211	0.000	0.000	0.000	0.000
46	A	45	MET	0	-0.023	0.001	22.925	0.168	0.168	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.015	-0.030	24.903	0.553	0.553	0.000	0.000	0.000	0.000
48	A	47	HIS	0	0.039	0.032	27.661	0.477	0.477	0.000	0.000	0.000	0.000
49	A	48	PRO	0	-0.016	-0.021	27.860	0.424	0.424	0.000	0.000	0.000	0.000
50	A	49	ILE	0	0.033	0.019	28.199	0.331	0.331	0.000	0.000	0.000	0.000
51	A	50	ASN	0	0.032	0.000	30.463	0.397	0.397	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.053	-0.020	33.390	0.337	0.337	0.000	0.000	0.000	0.000
53	A	52	CYS	0	-0.118	-0.051	34.514	0.269	0.269	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.000	0.007	34.098	0.094	0.094	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.010	0.002	37.847	0.034	0.034	0.000	0.000	0.000	0.000
56	A	55	GLU	-1	-0.913	-0.955	40.163	-7.757	-7.757	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.057	-0.019	37.513	0.128	0.128	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.795	-0.897	39.729	-8.042	-8.042	0.000	0.000	0.000	0.000
59	A	58	ARG	1	0.912	0.945	35.362	8.217	8.217	0.000	0.000	0.000	0.000
60	A	59	ALA	0	-0.035	-0.021	35.311	-0.302	-0.302	0.000	0.000	0.000	0.000
61	A	60	ALA	0	-0.019	-0.012	36.045	-0.191	-0.191	0.000	0.000	0.000	0.000
62	A	61	ILE	0	0.020	0.016	32.701	-0.192	-0.192	0.000	0.000	0.000	0.000
63	A	62	GLY	0	0.014	0.003	31.569	-0.295	-0.295	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.913	0.944	31.450	8.157	8.157	0.000	0.000	0.000	0.000
65	A	64	LEU	0	-0.006	-0.001	32.901	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	65	TRP	0	-0.003	-0.003	25.576	-0.359	-0.359	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.042	-0.013	27.580	-0.397	-0.397	0.000	0.000	0.000	0.000
68	A	67	PRO	0	-0.018	-0.010	27.103	-0.345	-0.345	0.000	0.000	0.000	0.000
69	A	68	VAL	0	0.006	0.006	24.970	-0.355	-0.355	0.000	0.000	0.000	0.000
70	A	69	ASP	-1	-0.719	-0.853	23.161	-12.516	-12.516	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.023	0.006	21.811	-0.663	-0.663	0.000	0.000	0.000	0.000
72	A	71	PHE	0	-0.005	0.010	20.332	-0.440	-0.440	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.006	-0.007	17.933	-0.369	-0.369	0.000	0.000	0.000	0.000
74	A	73	MET	0	-0.054	-0.024	17.093	-0.771	-0.771	0.000	0.000	0.000	0.000
75	A	74	ASP	-1	-0.877	-0.927	17.142	-14.553	-14.553	0.000	0.000	0.000	0.000
76	A	75	HIS	1	0.742	0.871	15.320	14.885	14.885	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.058	-0.025	12.311	-1.122	-1.122	0.000	0.000	0.000	0.000
78	A	77	GLU	-1	-0.902	-0.958	8.262	-23.719	-23.719	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.832	-0.887	7.983	-32.562	-32.562	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.046	0.003	11.939	0.387	0.387	0.000	0.000	0.000	0.000
81	A	80	ILE	0	0.002	0.001	11.068	-0.162	-0.162	0.000	0.000	0.000	0.000
82	A	81	VAL	0	0.010	-0.008	15.454	0.753	0.753	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.035	0.006	19.184	-0.054	-0.054	0.000	0.000	0.000	0.000
84	A	83	ASP	-1	-0.794	-0.870	20.244	-14.014	-14.014	0.000	0.000	0.000	0.000
85	A	84	LEU	0	-0.001	-0.007	22.708	0.531	0.531	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.020	-0.015	25.740	0.131	0.131	0.000	0.000	0.000	0.000
87	A	86	GLY	0	0.051	0.034	29.379	0.095	0.095	0.000	0.000	0.000	0.000
88	A	87	TRP	0	0.015	0.005	23.941	0.115	0.115	0.000	0.000	0.000	0.000
89	A	88	ARG	1	0.952	0.989	26.353	11.141	11.141	0.000	0.000	0.000	0.000
90	A	89	ASP	-1	-0.890	-0.943	28.237	-9.616	-9.616	0.000	0.000	0.000	0.000
91	A	90	SER	0	-0.043	-0.008	26.701	0.384	0.384	0.000	0.000	0.000	0.000
92	A	91	ALA	0	0.023	-0.004	27.984	-0.232	-0.232	0.000	0.000	0.000	0.000
93	A	92	GLY	0	-0.001	0.016	26.322	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.067	0.039	22.763	-0.194	-0.194	0.000	0.000	0.000	0.000
95	A	94	ARG	1	0.834	0.907	23.814	10.005	10.005	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.776	0.876	24.887	11.801	11.801	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.806	-0.916	20.502	-13.239	-13.239	0.000	0.000	0.000	0.000
98	A	97	MET	0	-0.013	-0.023	20.427	-0.337	-0.337	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.930	-0.954	21.137	-11.829	-11.829	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.031	-0.015	18.668	0.134	0.134	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.005	-0.007	14.279	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.927	-0.960	17.986	-15.878	-15.878	0.000	0.000	0.000	0.000
103	A	102	ALA	0	-0.034	-0.015	19.725	0.056	0.056	0.000	0.000	0.000	0.000
104	A	103	GLY	0	-0.019	-0.002	18.945	0.311	0.311	0.000	0.000	0.000	0.000
105	A	104	GLY	0	-0.055	-0.023	17.559	-0.463	-0.463	0.000	0.000	0.000	0.000
106	A	105	GLN	0	-0.053	-0.022	13.752	-0.402	-0.402	0.000	0.000	0.000	0.000
107	A	106	ARG	1	0.809	0.878	8.738	26.898	26.898	0.000	0.000	0.000	0.000
108	A	107	VAL	0	0.070	0.036	13.195	-0.263	-0.263	0.000	0.000	0.000	0.000
109	A	108	SER	0	-0.048	-0.026	13.819	-1.007	-1.007	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.012	-0.001	15.798	0.326	0.326	0.000	0.000	0.000	0.000
111	A	110	TRP	0	0.008	-0.019	12.898	-1.456	-1.456	0.000	0.000	0.000	0.000
112	A	111	SER	0	-0.066	-0.073	15.992	-0.998	-0.998	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.865	-0.920	15.517	-16.828	-16.828	0.000	0.000	0.000	0.000
114	A	113	VAL	0	-0.019	-0.011	11.106	-1.003	-1.003	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.813	-0.872	11.481	-19.288	-19.288	0.000	0.000	0.000	0.000
116	A	115	HIS	0	-0.017	-0.030	11.099	-2.135	-2.135	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.804	-0.852	7.264	-31.958	-31.958	0.000	0.000	0.000	0.000
118	A	117	PHE	0	-0.049	-0.023	7.004	-5.066	-5.066	0.000	0.000	0.000	0.000
119	A	118	ARG	1	0.785	0.888	9.348	21.868	21.868	0.000	0.000	0.000	0.000

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