FMO DATABASE

FMODB ID: 76QRK

Calculation Name: 1TG0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TG0

Chain ID: A

ChEMBL ID:

UniProt ID: P47068

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	66
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-399297.257275
FMO2-HF: Nuclear repulsion	373068.691239
FMO2-HF: Total energy	-26228.566036
FMO2-MP2: Total energy	-26307.036181

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:GLU)

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

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.
76.625	65.373	42.594	-18.781	-12.562	0.179

Interaction energy analysis for fragmet #1(A:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.835 / q_NPA : -0.890

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	3	GLU	-1	-0.923	-0.957	3.067	30.141	32.320	0.197	-1.103	-1.273	-0.002
4	A	4	VAL	0	-0.047	0.011	5.743	-0.296	-0.296	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.009	-0.012	7.435	-2.559	-2.559	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.016	-0.026	2.769	-6.153	-4.404	0.407	-0.868	-1.287	0.009
7	A	7	LYS	1	0.797	0.892	8.162	-19.644	-19.644	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.000	0.008	6.155	2.345	2.345	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.004	-0.005	9.294	-2.976	-2.976	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.025	0.030	11.863	1.431	1.431	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.073	-0.055	12.240	-2.898	-2.898	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.026	-0.023	14.851	-1.973	-1.973	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.023	-0.001	15.989	0.830	0.830	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.042	-0.045	15.107	0.345	0.345	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.800	0.887	17.204	-14.581	-14.581	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.057	-0.066	18.668	-0.189	-0.189	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.929	-0.962	21.186	12.686	12.686	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.070	-0.030	18.966	-1.003	-1.003	0.000	0.000	0.000	0.000
19	A	19	GLH	0	-0.061	-0.065	20.901	0.180	0.180	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.856	-0.895	18.371	15.658	15.658	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.799	-0.855	16.379	20.466	20.466	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.064	0.001	13.212	-0.914	-0.914	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.005	-0.004	15.878	-0.451	-0.451	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.019	0.006	12.603	-0.378	-0.378	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.803	-0.885	18.150	13.924	13.924	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.790	0.874	17.693	-16.129	-16.129	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.870	-0.934	17.032	15.520	15.520	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.053	-0.010	15.933	-0.792	-0.792	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.805	-0.883	13.832	20.721	20.721	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.007	0.007	11.159	-1.234	-1.234	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.012	-0.007	10.988	1.997	1.997	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.005	0.005	5.250	-1.415	-1.415	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.018	-0.022	8.523	0.342	0.342	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.049	-0.038	9.110	-1.121	-1.121	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.010	3.247	3.836	5.015	0.094	-0.513	-0.760	0.004
36	A	36	GLU	-1	-0.901	-0.916	6.241	25.481	25.481	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.822	-0.924	7.160	30.373	30.373	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.105	-0.069	5.278	8.648	8.648	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.942	-0.960	5.921	30.344	30.344	0.000	0.000	0.000	0.000
40	A	40	TRP	0	-0.027	-0.023	7.889	0.069	0.069	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.059	-0.058	1.537	-21.705	-34.145	26.234	-9.362	-4.432	0.077
42	A	42	PHE	0	0.044	0.027	7.609	-4.380	-4.380	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.014	-0.020	9.747	2.720	2.720	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.894	-0.944	11.673	17.509	17.509	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.047	-0.055	14.284	0.675	0.675	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.056	-0.018	16.953	-0.454	-0.454	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.769	-0.876	20.665	12.909	12.909	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.042	-0.048	22.686	-0.343	-0.343	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.129	-0.070	25.897	-0.884	-0.884	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.034	-0.004	25.578	-0.384	-0.384	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.907	-0.942	24.720	11.798	11.798	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.058	-0.031	18.792	0.372	0.372	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.038	-0.005	18.815	-0.441	-0.441	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.899	-0.987	16.014	18.628	18.628	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.050	0.029	14.782	-1.175	-1.175	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.015	0.000	12.178	2.175	2.175	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.027	-0.016	8.723	-1.314	-1.314	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.029	0.023	9.764	3.660	3.660	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.851	0.921	1.692	-115.468	-119.527	15.663	-6.926	-4.679	0.091
60	A	60	SER	0	-0.040	-0.021	7.066	-0.863	-0.863	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.034	-0.016	9.808	-2.777	-2.777	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.022	0.000	7.134	-2.732	-2.732	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.021	-0.002	8.486	2.147	2.147	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.027	0.008	4.398	-1.015	-0.875	-0.001	-0.009	-0.131	0.000
65	A	65	GLN	0	-0.025	-0.012	7.826	-3.530	-3.530	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.026	-0.009	9.768	0.866	0.866	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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