FMO DATABASE

FMODB ID: 2N91R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-398236.58127
FMO2-HF: Nuclear repulsion	372007.855062
FMO2-HF: Total energy	-26228.726208
FMO2-MP2: Total energy	-26307.152486

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.
88.691	76.643	42.721	-18.004	-12.668	0.176

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 : -0.831 / q_NPA : -0.897

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	3	GLU	-1	-0.933	-0.959	3.400	28.495	30.285	0.054	-0.858	-0.986	0.000
4	A	4	VAL	0	-0.049	0.011	5.890	0.292	0.292	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.012	-0.014	7.704	-2.418	-2.418	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.021	-0.024	3.033	-6.056	-4.267	0.167	-0.879	-1.078	0.006
7	A	7	LYS	1	0.824	0.905	8.252	-19.866	-19.866	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.016	-0.005	6.339	2.125	2.125	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.011	-0.008	9.628	-2.757	-2.757	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.042	0.041	11.922	1.554	1.554	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.051	-0.030	12.068	-2.852	-2.852	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.016	-0.016	14.699	-2.048	-2.048	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.017	-0.002	15.948	0.733	0.733	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.061	-0.050	14.927	0.459	0.459	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.805	0.867	17.024	-15.082	-15.082	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.041	-0.045	18.095	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.943	-0.963	20.835	13.037	13.037	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.066	-0.034	18.455	-1.029	-1.029	0.000	0.000	0.000	0.000
19	A	19	GLH	0	-0.080	-0.078	20.660	0.195	0.195	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.840	-0.882	18.072	15.767	15.767	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.798	-0.846	15.978	21.113	21.113	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.039	0.012	12.913	-1.100	-1.100	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.015	-0.023	15.876	-0.603	-0.603	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.007	0.012	12.362	-0.408	-0.408	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.805	-0.885	18.010	14.110	14.110	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.749	0.844	17.523	-16.304	-16.304	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.857	-0.926	16.962	15.963	15.963	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.051	-0.014	16.226	-1.001	-1.001	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.806	-0.880	14.251	20.299	20.299	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.004	0.009	10.976	-1.094	-1.094	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.019	-0.013	11.147	1.686	1.686	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.008	0.017	5.118	-1.348	-1.253	-0.001	-0.001	-0.093	0.000
33	A	33	THR	0	-0.003	-0.037	8.461	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.057	-0.046	9.007	-1.601	-1.601	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.001	-0.010	2.965	3.448	4.939	0.297	-0.720	-1.068	0.007
36	A	36	GLU	-1	-0.863	-0.896	6.173	28.388	28.388	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.855	-0.930	6.778	31.933	31.933	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.052	-0.031	5.028	10.840	10.931	-0.001	-0.001	-0.089	0.000
39	A	39	GLU	-1	-0.925	-0.953	5.183	34.789	34.852	-0.001	0.000	-0.062	0.000
40	A	40	TRP	0	-0.031	-0.029	7.269	0.473	0.473	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.074	-0.068	1.545	-18.089	-30.731	25.836	-8.858	-4.335	0.076
42	A	42	PHE	0	0.028	0.024	7.322	-4.428	-4.428	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.003	-0.011	9.554	2.854	2.854	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.902	-0.951	11.521	17.621	17.621	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.035	-0.050	14.159	0.760	0.760	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.058	-0.025	16.928	-0.400	-0.400	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.765	-0.882	20.705	12.764	12.764	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.051	-0.042	22.750	-0.293	-0.293	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.125	-0.069	26.021	-0.915	-0.915	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.019	0.002	26.016	-0.452	-0.452	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.925	-0.943	24.744	11.843	11.843	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.046	-0.028	18.979	0.368	0.368	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.034	-0.007	18.824	-0.460	-0.460	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.915	-0.983	16.008	18.347	18.347	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.051	0.025	14.736	-1.150	-1.150	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.023	-0.011	11.992	2.219	2.219	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.012	-0.013	8.622	-1.206	-1.206	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.035	0.032	9.255	4.079	4.079	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.801	0.882	1.677	-114.976	-119.800	16.371	-6.681	-4.865	0.087
60	A	60	SER	0	-0.039	-0.023	6.789	-1.339	-1.339	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.012	0.003	9.698	-3.020	-3.020	0.000	0.000	0.000	0.000
62	A	62	VAL	0	-0.032	-0.005	7.127	-2.639	-2.639	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.004	0.004	8.206	1.737	1.737	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.039	0.015	4.498	-1.214	-1.115	-0.001	-0.006	-0.092	0.000
65	A	65	GLN	0	-0.031	-0.021	7.883	-2.985	-2.985	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.059	-0.023	9.427	-0.327	-0.327	0.000	0.000	0.000	0.000

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