FMO DATABASE

FMODB ID: 98792

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

Total energy (hartree)

FMO2-HF: Electronic energy	-467587.445839
FMO2-HF: Nuclear repulsion	438059.595069
FMO2-HF: Total energy	-29527.850769
FMO2-MP2: Total energy	-29613.467477

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.
-7.424	-1.487	4.232	-4.553	-5.615	-0.024

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 : -0.008 / q_NPA : -0.002

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	-0.018	-0.008	3.722	-1.150	1.069	-0.004	-1.236	-0.979	0.004
4	A	5	LEU	0	-0.005	-0.010	6.461	0.187	0.187	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.007	0.017	9.120	0.083	0.083	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.006	-0.006	12.314	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.776	0.836	14.749	0.296	0.296	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.866	-0.952	17.731	-0.233	-0.233	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.998	-0.988	19.649	-0.156	-0.156	0.000	0.000	0.000	0.000
10	A	11	CYS	0	0.014	0.019	19.739	0.000	0.000	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.030	0.018	19.791	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.010	-0.012	20.216	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.005	-0.009	15.793	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.871	-0.925	15.339	-0.259	-0.259	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.021	-0.001	16.508	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.009	0.011	13.576	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.006	0.006	11.700	-0.057	-0.057	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.959	-0.979	13.171	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.008	-0.006	14.445	0.036	0.036	0.000	0.000	0.000	0.000
20	A	21	LEU	0	0.011	-0.002	7.698	0.010	0.010	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.036	-0.006	10.957	0.095	0.095	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.035	-0.030	12.891	0.061	0.061	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.006	0.005	11.892	0.042	0.042	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.884	0.946	11.650	-0.215	-0.215	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.020	0.021	7.047	0.077	0.077	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.015	-0.006	4.695	0.196	0.236	-0.001	-0.004	-0.034	0.000
27	A	28	ALA	0	-0.006	-0.011	2.709	-1.019	-0.536	0.299	-0.221	-0.562	0.000
28	A	29	PHE	0	-0.003	-0.002	2.478	-4.033	-2.080	2.675	-2.402	-2.226	-0.025
29	A	30	PHE	0	-0.006	-0.003	2.516	0.192	0.828	1.173	-0.471	-1.337	-0.003
30	A	31	SER	0	0.013	0.002	5.598	-0.279	-0.279	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.058	-0.028	9.010	0.075	0.075	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.031	0.009	11.463	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.020	-0.013	15.043	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.798	-0.887	17.479	-0.276	-0.276	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.941	-0.953	20.046	-0.179	-0.179	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.896	-0.950	17.937	-0.365	-0.365	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.025	-0.002	20.651	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.029	0.001	20.106	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.007	0.005	14.882	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.730	-0.841	18.604	-0.318	-0.318	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.142	-0.078	21.521	0.007	0.007	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.011	-0.001	18.787	0.007	0.007	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.046	-0.061	14.506	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.089	0.052	18.921	0.002	0.002	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.099	-0.057	21.549	0.020	0.020	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.678	0.800	16.666	0.581	0.581	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.060	0.013	15.891	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.013	-0.016	14.430	0.045	0.045	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.036	-0.026	13.562	0.024	0.024	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.019	-0.001	7.945	-0.139	-0.139	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.880	0.940	8.831	1.408	1.408	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.772	-0.876	5.785	-2.385	-2.385	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.006	-0.018	3.049	0.106	0.712	0.090	-0.219	-0.477	0.000
54	A	55	MET	0	-0.059	-0.012	6.042	0.600	0.600	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.004	-0.001	8.963	0.259	0.259	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.727	0.848	9.279	1.157	1.157	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.722	-0.850	10.959	-1.086	-1.086	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.052	-0.021	12.731	0.126	0.126	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.732	-0.834	14.450	-0.575	-0.575	0.000	0.000	0.000	0.000
60	A	61	TRP	0	0.053	0.053	16.549	0.021	0.021	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.007	0.001	18.702	0.019	0.019	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.036	-0.035	13.328	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.790	-0.894	17.448	-0.228	-0.228	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.041	0.014	15.661	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.010	-0.002	15.762	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.851	0.910	17.034	0.391	0.391	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.009	0.004	10.011	-0.046	-0.046	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.798	0.881	10.270	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.024	0.011	13.513	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	71	TRP	0	-0.017	-0.007	8.486	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.043	-0.020	7.285	-0.122	-0.122	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.826	-0.903	10.348	-0.095	-0.095	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.070	-0.015	12.982	0.044	0.044	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.025	-0.020	9.805	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.016	-0.002	11.374	0.101	0.101	0.000	0.000	0.000	0.000

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