FMO DATABASE

FMODB ID: 3N23L

Calculation Name: 3E7K-A-Xray312

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	56
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-212703.396173
FMO2-HF: Nuclear repulsion	191326.561106
FMO2-HF: Total energy	-21376.835067
FMO2-MP2: Total energy	-21439.685423

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:ACE )

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

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.
1.427	3.816	0.95	-1.559	-1.782	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.014

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	GLY	0	0.070	0.049	3.865	0.724	1.629	-0.005	-0.449	-0.452	-0.001
4	A	4	SER	0	0.040	0.011	2.936	-0.459	0.303	0.736	-0.740	-0.759	-0.005
5	A	5	ARG	1	0.889	0.945	2.903	0.893	1.483	0.215	-0.337	-0.468	0.000
6	A	6	VAL	0	0.019	0.016	4.103	0.218	0.350	0.004	-0.033	-0.103	0.000
7	A	7	THR	0	-0.056	-0.042	6.916	0.172	0.172	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.020	0.002	6.750	0.063	0.063	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.826	-0.910	8.242	-0.537	-0.537	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.963	0.982	10.402	0.297	0.297	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.018	0.015	11.781	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.910	-0.945	12.606	0.084	0.084	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.035	-0.017	14.396	-0.023	-0.023	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.052	-0.038	16.150	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.014	0.025	17.321	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.022	0.007	18.146	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.025	-0.030	20.158	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.012	0.008	20.619	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.920	0.972	23.292	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.838	-0.905	24.924	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.016	-0.016	26.412	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.015	0.002	27.843	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.885	-0.948	28.944	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.866	0.933	30.065	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.017	0.008	32.325	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.018	-0.022	32.982	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.034	-0.016	35.399	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.043	0.020	35.801	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.944	0.971	36.676	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.963	0.982	36.485	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.021	0.002	41.147	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	-0.003	42.955	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.036	0.040	44.467	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.044	-0.036	45.812	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.032	-0.020	47.443	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.899	-0.954	48.754	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.030	-0.012	50.559	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.046	-0.024	52.165	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.008	-0.003	51.764	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.038	0.040	54.885	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.015	0.002	56.012	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.031	-0.006	57.595	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.026	-0.027	56.918	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.867	-0.921	60.870	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.031	-0.009	62.797	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.027	-0.010	63.587	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.017	-0.003	64.999	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.009	0.018	66.900	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.054	-0.049	67.896	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.023	-0.020	68.706	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.954	-0.974	71.047	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.014	0.002	72.994	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.049	-0.018	73.081	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.877	0.946	72.642	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.059	-0.008	76.844	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	NME	0	-0.016	-0.008	79.516	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:1:ACE )