FMO DATABASE

FMODB ID: 149YZ

Calculation Name: 3E7K-A-Xray372

Preferred Name: Transient receptor potential cation channel subfamily M member 7

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3E7K

Chain ID: A

ChEMBL ID: CHEMBL3721309

UniProt ID: Q925B3

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	54
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-210327.190203
FMO2-HF: Nuclear repulsion	189120.931342
FMO2-HF: Total energy	-21206.258861
FMO2-MP2: Total energy	-21268.500838

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.
-9.897	-5.534	4.423	-3.488	-5.298	0.009

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 : 0.035 / 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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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	SER	0	0.026	0.019	2.476	0.685	3.113	0.719	-1.224	-1.924	-0.001
4	A	5	ARG	1	0.904	0.939	2.373	-8.001	-6.653	3.684	-2.017	-3.014	0.008
5	A	6	VAL	0	0.000	0.006	3.782	-2.391	-1.804	0.020	-0.247	-0.360	0.002
6	A	7	THR	0	-0.054	-0.050	5.715	-0.307	-0.307	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.011	0.000	7.088	-0.267	-0.267	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.803	-0.892	7.128	0.614	0.614	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.959	0.978	9.323	-0.071	-0.071	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.019	0.015	11.752	-0.090	-0.090	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.885	-0.941	12.948	0.331	0.331	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.053	-0.021	14.085	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.053	-0.042	15.744	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.002	0.022	17.497	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.024	0.006	17.551	-0.032	-0.032	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.009	-0.014	18.873	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.011	0.006	20.762	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.893	0.943	23.429	-0.134	-0.134	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.808	-0.878	24.746	0.071	0.071	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.023	-0.016	25.905	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.024	0.008	27.817	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.863	-0.927	29.296	0.091	0.091	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.824	0.901	28.918	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.025	0.011	32.060	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.010	-0.012	33.123	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.019	-0.009	35.261	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.046	0.025	35.232	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.921	0.953	36.713	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.969	0.990	36.222	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.021	-0.007	40.625	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.000	-0.001	42.657	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.017	0.014	44.390	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.029	-0.031	45.588	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.018	-0.011	47.131	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.897	-0.951	48.574	0.027	0.027	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.008	0.000	50.415	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.041	-0.026	51.532	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.008	-0.005	51.130	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.035	0.037	54.734	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.023	0.004	55.837	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.038	-0.009	57.231	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.032	-0.028	56.399	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.862	-0.917	60.582	0.019	0.019	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.037	-0.014	62.517	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.026	-0.021	62.993	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.012	-0.001	64.726	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.021	0.023	66.657	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.048	-0.029	67.475	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.022	-0.028	68.080	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.946	-0.968	70.699	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.009	-0.005	72.748	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.062	-0.026	72.060	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.890	0.962	71.833	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.081	-0.025	77.003	0.000	0.000	0.000	0.000	0.000	0.000

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