FMO DATABASE

FMODB ID: VQ5Q1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-102574.759124
FMO2-HF: Nuclear repulsion	90062.672918
FMO2-HF: Total energy	-12512.086206
FMO2-MP2: Total energy	-12547.54884

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.
-181.082	-192.259	45.876	-20.196	-14.503	0.182

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 : -0.780 / q_NPA : -0.875

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	-0.012	0.002	2.015	-28.573	-23.914	7.213	-5.587	-6.285	0.061
4	A	7	SER	0	-0.052	-0.067	1.576	-54.102	-70.831	38.582	-14.334	-7.519	0.113
5	A	8	MET	0	-0.046	-0.015	3.500	-18.069	-17.176	0.081	-0.275	-0.699	0.008
6	A	9	MET	0	0.044	0.024	6.041	-7.387	-7.387	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.021	0.011	6.490	-5.408	-5.408	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.868	0.926	7.701	-34.666	-34.666	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.047	0.022	9.688	-3.230	-3.230	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.060	0.025	11.336	-2.490	-2.490	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.909	0.956	11.195	-26.858	-26.858	0.000	0.000	0.000	0.000
12	A	15	VAL	0	0.002	0.008	13.894	-1.543	-1.543	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.810	-0.891	15.596	16.843	16.843	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.802	0.872	16.553	-18.410	-18.410	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.062	-0.033	16.800	-1.650	-1.650	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.018	0.012	19.925	-0.810	-0.810	0.000	0.000	0.000	0.000
17	A	20	GLN	0	0.104	0.061	21.476	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.038	-0.012	22.853	-0.784	-0.784	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.051	-0.034	22.925	-0.529	-0.529	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.906	-0.950	25.906	11.661	11.661	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.039	0.017	27.537	-0.390	-0.390	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.875	0.927	25.583	-12.574	-12.574	0.000	0.000	0.000	0.000
23	A	26	LEU	0	-0.008	-0.001	29.329	-0.344	-0.344	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.837	-0.923	31.959	9.489	9.489	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.057	-0.036	32.419	-0.360	-0.360	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.085	-0.037	33.579	-0.288	-0.288	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.047	-0.015	34.938	-0.261	-0.261	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.039	0.002	38.164	-0.243	-0.243	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.077	-0.030	35.536	-0.222	-0.222	0.000	0.000	0.000	0.000
30	A	33	TYR	0	0.009	0.000	35.806	0.150	0.150	0.000	0.000	0.000	0.000

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