FMO DATABASE

FMODB ID: VRYN1

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	OptH
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	-210215.107561
FMO2-HF: Nuclear repulsion	189009.232539
FMO2-HF: Total energy	-21205.875022
FMO2-MP2: Total energy	-21268.179636

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.
-10.305	-5.965	3.746	-3.168	-4.919	0.012

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 : 0.044 / q_NPA : 0.012

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	SER	0	0.032	0.012	2.540	0.787	3.212	0.497	-1.150	-1.772	0.001
4	A	5	ARG	1	0.912	0.949	2.372	-8.216	-6.873	3.230	-1.776	-2.797	0.009
5	A	6	VAL	0	0.006	0.009	3.806	-2.424	-1.852	0.019	-0.242	-0.350	0.002
6	A	7	THR	0	-0.057	-0.042	5.739	-0.344	-0.344	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.022	0.002	7.088	-0.273	-0.273	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.829	-0.911	7.395	0.412	0.412	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.965	0.982	9.373	-0.103	-0.103	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.018	0.015	11.763	-0.094	-0.094	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.910	-0.945	12.988	0.348	0.348	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.036	-0.017	13.706	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.053	-0.038	15.774	-0.042	-0.042	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.016	0.025	17.533	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.020	0.006	17.904	-0.033	-0.033	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.024	-0.029	18.811	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.010	0.008	20.780	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.923	0.973	23.464	-0.140	-0.140	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.840	-0.906	24.780	0.072	0.072	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.017	-0.016	25.879	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.015	0.001	27.849	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.885	-0.948	29.154	0.093	0.093	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.867	0.934	28.948	-0.070	-0.070	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.018	0.008	31.977	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.017	-0.023	33.450	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.035	-0.017	35.293	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.044	0.020	35.175	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.944	0.972	37.117	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.962	0.982	36.760	-0.060	-0.060	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.016	0.003	40.710	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.004	-0.005	42.686	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.036	0.040	44.419	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.046	-0.037	45.679	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.030	-0.020	47.032	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.899	-0.954	48.601	0.028	0.028	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.031	-0.012	50.446	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.044	-0.023	51.817	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.008	-0.003	51.374	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.037	0.039	54.756	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.015	0.001	55.899	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.031	-0.006	57.000	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.026	-0.028	56.739	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.867	-0.921	60.611	0.020	0.020	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.031	-0.009	62.550	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.027	-0.011	63.092	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.015	-0.004	64.753	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.009	0.018	66.685	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.054	-0.048	67.439	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.023	-0.021	68.271	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.959	-0.978	70.726	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.022	0.003	72.776	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.071	-0.023	72.448	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.869	0.944	72.379	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.038	-0.002	76.654	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)