FMO DATABASE

FMODB ID: GNVR1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-210641.197019
FMO2-HF: Nuclear repulsion	189434.729013
FMO2-HF: Total energy	-21206.468005
FMO2-MP2: Total energy	-21268.657296

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.
-10.507	-6.95	5.969	-3.887	-5.639	-0.002

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 : 0.037 / q_NPA : 0.006

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	0.036	0.023	2.344	-1.378	0.588	1.998	-1.646	-2.319	-0.011
4	A	5	ARG	1	0.899	0.939	2.356	-6.947	-5.868	3.941	-2.046	-2.974	0.007
5	A	6	VAL	0	0.011	0.005	4.037	-2.504	-1.992	0.030	-0.195	-0.346	0.002
6	A	7	THR	0	-0.043	-0.036	6.084	-0.346	-0.346	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.015	0.006	7.096	-0.196	-0.196	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.797	-0.893	7.280	1.195	1.195	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.957	0.978	9.329	-0.149	-0.149	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.009	0.008	11.644	-0.091	-0.091	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.852	-0.912	12.968	0.322	0.322	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.062	-0.032	14.246	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	14	MET	0	-0.039	-0.030	15.959	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.038	-0.014	17.421	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.028	0.009	17.741	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.001	-0.008	18.950	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.005	-0.002	20.648	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.911	0.953	23.504	-0.143	-0.143	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.811	-0.880	24.916	0.088	0.088	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.022	-0.014	26.000	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.028	0.015	27.809	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.843	-0.925	29.481	0.093	0.093	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.815	0.895	28.891	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.029	0.016	32.277	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.024	-0.012	32.810	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.028	-0.015	35.294	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.040	0.027	35.321	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.906	0.946	36.013	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.960	0.987	35.729	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.011	-0.003	40.550	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.003	0.000	42.606	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.035	-0.022	44.236	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.030	-0.022	45.449	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.012	-0.006	47.212	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.894	-0.948	48.571	0.027	0.027	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.013	0.015	50.399	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.027	-0.024	51.219	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.006	-0.003	51.026	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.030	0.022	54.624	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	HIS	0	0.024	0.005	55.652	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	LEU	0	-0.034	-0.012	57.145	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.030	-0.019	56.133	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.867	-0.926	60.545	0.019	0.019	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.026	-0.009	62.500	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	SER	0	-0.033	-0.005	62.894	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.018	0.003	64.632	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	LEU	0	0.029	0.016	66.507	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.034	-0.014	67.410	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.015	-0.022	67.748	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.870	-0.922	70.444	0.012	0.012	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.012	-0.003	72.406	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.050	-0.015	71.792	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.783	0.894	71.630	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.096	-0.047	76.976	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)