FMO DATABASE

FMODB ID: 3JZRL

Calculation Name: 1TTZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TTZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8P6W3

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	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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-467723.283056
FMO2-HF: Nuclear repulsion	438195.761971
FMO2-HF: Total energy	-29527.521085
FMO2-MP2: Total energy	-29613.180284

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-8.601	-2.318	4.553	-5.182	-5.651	-0.025

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.005

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	4	THR	0	0.003	0.008	3.511	-1.752	0.961	0.003	-1.517	-1.199	0.006
4	A	5	LEU	0	-0.024	-0.016	6.177	0.222	0.222	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.018	0.013	8.909	0.060	0.060	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.031	-0.006	12.059	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.843	0.914	14.615	0.296	0.296	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.921	-0.977	17.790	-0.248	-0.248	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.998	-0.989	19.402	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	11	CYS	0	0.006	0.012	19.274	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.046	0.025	19.653	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.012	-0.005	19.968	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.008	-0.001	15.703	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.868	-0.923	15.245	-0.256	-0.256	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.004	-0.016	16.548	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.007	0.005	13.214	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.001	0.001	11.913	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.948	-0.973	12.708	-0.084	-0.084	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.009	-0.004	13.720	0.046	0.046	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.009	-0.005	7.357	0.009	0.009	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.021	0.008	10.266	0.115	0.115	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.048	-0.042	12.382	0.057	0.057	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.020	0.008	11.725	0.044	0.044	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.899	0.953	10.992	-0.286	-0.286	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.006	0.010	6.759	0.112	0.112	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.036	-0.021	4.831	0.162	0.162	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.002	0.007	2.668	-1.194	-0.605	0.397	-0.290	-0.696	0.000
28	A	29	PHE	0	0.004	-0.006	2.334	-4.277	-2.674	3.793	-2.968	-2.427	-0.028
29	A	30	PHE	0	-0.009	-0.001	3.109	0.130	1.063	0.329	-0.258	-1.003	-0.003
30	A	31	SER	0	0.008	-0.010	5.220	-0.321	-0.351	-0.001	-0.001	0.032	0.000
31	A	32	VAL	0	-0.042	-0.012	8.786	0.083	0.083	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.030	-0.001	11.104	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.028	-0.028	14.687	0.010	0.010	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.788	-0.881	17.189	-0.273	-0.273	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.957	-0.963	19.686	-0.189	-0.189	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.873	-0.941	17.986	-0.367	-0.367	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.021	0.001	20.461	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.022	-0.007	19.796	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.000	-0.005	14.820	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.813	-0.910	18.429	-0.319	-0.319	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.105	-0.037	21.123	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.030	-0.006	18.642	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.067	-0.088	14.027	-0.017	-0.017	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.068	0.051	18.794	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.081	-0.057	21.493	0.025	0.025	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.727	0.835	16.634	0.590	0.590	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.056	0.026	15.696	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.019	-0.023	14.226	0.046	0.046	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.006	-0.003	13.195	0.024	0.024	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.022	-0.004	7.691	-0.140	-0.140	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.915	0.951	8.746	1.413	1.413	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.793	-0.901	5.774	-2.544	-2.544	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.004	-0.014	3.372	0.244	0.719	0.032	-0.148	-0.358	0.000
54	A	55	MET	0	-0.064	-0.019	6.069	0.575	0.575	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.020	-0.002	9.028	0.274	0.274	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.772	0.893	9.300	1.169	1.169	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.761	-0.860	10.758	-1.170	-1.170	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.075	-0.015	12.709	0.160	0.160	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.740	-0.858	14.152	-0.649	-0.649	0.000	0.000	0.000	0.000
60	A	61	TRP	0	0.036	0.054	16.600	0.036	0.036	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.016	-0.024	18.245	0.018	0.018	0.000	0.000	0.000	0.000
62	A	63	PHE	0	0.001	-0.035	13.161	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.834	-0.892	17.069	-0.227	-0.227	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.051	0.003	15.292	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.004	-0.007	15.430	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.882	0.947	16.884	0.397	0.397	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.014	0.005	9.755	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.823	0.896	9.638	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.022	0.016	13.275	0.008	0.008	0.000	0.000	0.000	0.000
70	A	71	TRP	0	-0.005	-0.008	8.578	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.035	-0.030	7.161	-0.092	-0.092	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.845	-0.926	10.241	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.080	-0.021	12.619	0.049	0.049	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.058	-0.023	9.649	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.018	0.001	11.185	0.112	0.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)