FMO DATABASE

FMODB ID: YVZV2

Calculation Name: 2OVC-A-Xray372

Preferred Name: Voltage-gated potassium channel subunit Kv7.4

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2OVC

Chain ID: A

ChEMBL ID: CHEMBL3576

UniProt ID: P56696

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	30
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-102226.665192
FMO2-HF: Nuclear repulsion	89714.676729
FMO2-HF: Total energy	-12511.988463
FMO2-MP2: Total energy	-12547.432444

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
-173.309	-179.515	35.406	-17.397	-11.802	0.15

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.823 / q_NPA : -0.896

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	6	ILE	0	0.027	0.023	2.754	-20.688	-14.681	0.920	-3.237	-3.689	0.025
4	A	7	SER	0	-0.066	-0.060	1.604	-56.085	-69.211	34.422	-13.866	-7.430	0.118
5	A	8	MET	0	-0.036	-0.017	3.534	-18.020	-17.107	0.064	-0.294	-0.683	0.007
6	A	9	MET	0	0.029	0.017	5.953	-7.017	-7.017	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.026	0.014	6.419	-5.328	-5.328	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.867	0.923	7.789	-34.400	-34.400	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.043	0.022	9.783	-3.047	-3.047	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.051	0.027	11.172	-2.386	-2.386	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.922	0.951	11.478	-26.096	-26.096	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.007	-0.006	13.866	-1.594	-1.594	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.814	-0.900	15.643	16.679	16.679	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.798	0.898	16.529	-18.263	-18.263	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.052	-0.036	17.247	-1.578	-1.578	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.030	0.010	19.854	-0.817	-0.817	0.000	0.000	0.000	0.000
17	A	20	GLN	0	0.066	0.051	21.148	0.059	0.059	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.040	-0.015	23.005	-0.846	-0.846	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.053	-0.045	22.780	-0.538	-0.538	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.917	-0.948	25.927	11.325	11.325	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.042	0.019	27.597	-0.408	-0.408	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.907	0.946	26.173	-12.177	-12.177	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.003	-0.007	29.534	-0.342	-0.342	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.825	-0.904	32.055	9.480	9.480	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.071	-0.040	32.974	-0.357	-0.357	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.085	-0.042	33.819	-0.267	-0.267	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.047	-0.009	34.899	-0.256	-0.256	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.038	-0.003	37.997	-0.249	-0.249	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.061	-0.018	35.368	-0.240	-0.240	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.001	-0.005	35.668	0.147	0.147	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)