FMO DATABASE

FMODB ID: LNG49

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	OptHSide
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	-467766.889716
FMO2-HF: Nuclear repulsion	438239.165027
FMO2-HF: Total energy	-29527.724689
FMO2-MP2: Total energy	-29613.36172

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.
-8.176	-1.964	5.07	-5.246	-6.038	-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 : -0.022 / q_NPA : -0.008

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	0.004	0.008	3.594	-1.551	1.097	-0.004	-1.459	-1.184	0.006
4	A	5	LEU	0	-0.016	-0.014	6.264	0.199	0.199	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.009	0.012	8.982	0.086	0.086	0.000	0.000	0.000	0.000
6	A	7	GLN	0	0.020	-0.009	12.140	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.795	0.859	14.685	0.282	0.282	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.903	-0.976	17.856	-0.223	-0.223	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-1.011	-0.986	19.456	-0.147	-0.147	0.000	0.000	0.000	0.000
10	A	11	CYS	0	0.033	0.025	19.363	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.036	0.026	19.698	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.001	-0.014	20.045	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.011	-0.016	15.745	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.872	-0.928	15.286	-0.252	-0.252	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.013	-0.009	16.571	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.006	0.006	13.302	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.003	0.000	11.725	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.947	-0.969	12.727	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.014	-0.007	13.838	0.043	0.043	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.002	-0.008	7.306	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.013	0.008	10.273	0.107	0.107	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.036	-0.034	12.393	0.058	0.058	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.022	0.006	11.714	0.043	0.043	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.892	0.950	10.985	-0.263	-0.263	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.010	0.014	6.802	0.099	0.099	0.000	0.000	0.000	0.000
26	A	27	GLY	0	-0.032	-0.020	4.818	0.168	0.168	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.000	0.005	2.646	-1.138	-0.555	0.397	-0.284	-0.697	0.000
28	A	29	PHE	0	0.012	-0.004	2.357	-4.135	-2.501	3.603	-2.862	-2.375	-0.027
29	A	30	PHE	0	-0.010	-0.003	2.786	-0.008	0.883	1.041	-0.483	-1.450	-0.004
30	A	31	SER	0	0.008	-0.003	5.264	-0.305	-0.338	-0.001	-0.001	0.035	0.000
31	A	32	VAL	0	-0.039	-0.012	8.784	0.089	0.089	0.000	0.000	0.000	0.000
32	A	33	PHE	0	0.020	-0.003	11.176	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.026	-0.021	14.755	0.011	0.011	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.790	-0.881	17.266	-0.264	-0.264	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.949	-0.960	19.729	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.867	-0.938	17.925	-0.349	-0.349	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.016	0.000	20.539	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.015	-0.005	19.933	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.001	-0.005	14.831	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.758	-0.856	18.504	-0.310	-0.310	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.116	-0.043	21.208	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.033	-0.007	18.761	0.004	0.004	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.055	-0.080	14.174	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.077	0.055	18.881	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.094	-0.063	21.577	0.025	0.025	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.688	0.801	16.466	0.590	0.590	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.054	0.022	15.757	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	49	PRO	0	-0.013	-0.018	14.237	0.045	0.045	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.016	-0.014	13.290	0.019	0.019	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.024	-0.001	7.776	-0.136	-0.136	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.900	0.948	8.735	1.373	1.373	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.790	-0.889	5.810	-2.472	-2.472	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.015	-0.007	3.265	0.248	0.737	0.034	-0.157	-0.367	0.000
54	A	55	MET	0	-0.063	-0.015	6.032	0.570	0.570	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.023	-0.013	9.068	0.268	0.268	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.753	0.865	9.256	1.202	1.202	0.000	0.000	0.000	0.000
57	A	58	GLU	-1	-0.732	-0.850	10.793	-1.135	-1.135	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.068	-0.014	12.611	0.156	0.156	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.734	-0.841	14.154	-0.625	-0.625	0.000	0.000	0.000	0.000
60	A	61	TRP	0	0.042	0.049	16.411	0.032	0.032	0.000	0.000	0.000	0.000
61	A	62	PRO	0	-0.004	-0.008	18.251	0.019	0.019	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.008	-0.035	13.180	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.828	-0.897	17.073	-0.236	-0.236	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.050	0.007	15.289	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.003	-0.004	15.421	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.871	0.939	16.665	0.409	0.409	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.016	-0.002	9.760	-0.052	-0.052	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.805	0.880	9.858	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.016	0.014	13.260	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	TRP	0	0.004	-0.004	8.588	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.039	-0.024	7.078	-0.102	-0.102	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.840	-0.913	10.236	-0.123	-0.123	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.068	-0.016	12.607	0.052	0.052	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.061	-0.019	9.681	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.008	-0.001	11.259	0.109	0.109	0.000	0.000	0.000	0.000

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