FMO DATABASE

FMODB ID: 5J2NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-102027.535949
FMO2-HF: Nuclear repulsion	89515.808261
FMO2-HF: Total energy	-12511.727688
FMO2-MP2: Total energy	-12547.187664

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.
-143.658	-130.239	4.578	-8.796	-9.201	0.091

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 : -0.879 / q_NPA : -0.956

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	0.037	0.035	2.370	-25.188	-19.432	2.449	-3.770	-4.435	0.043
4	A	7	SER	0	-0.050	-0.018	2.326	-35.200	-27.991	2.128	-4.855	-4.482	0.047
5	A	8	MET	0	-0.017	-0.010	4.068	-12.097	-11.643	0.001	-0.171	-0.284	0.001
6	A	9	MET	0	0.032	0.021	6.062	-5.936	-5.936	0.000	0.000	0.000	0.000
7	A	10	GLY	0	0.026	0.013	6.978	-4.492	-4.492	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.871	0.924	7.702	-31.330	-31.330	0.000	0.000	0.000	0.000
9	A	12	VAL	0	0.047	0.025	10.077	-2.526	-2.526	0.000	0.000	0.000	0.000
10	A	13	VAL	0	0.060	0.032	11.738	-2.117	-2.117	0.000	0.000	0.000	0.000
11	A	14	LYS	1	0.908	0.941	11.780	-24.956	-24.956	0.000	0.000	0.000	0.000
12	A	15	VAL	0	-0.014	-0.006	14.118	-1.398	-1.398	0.000	0.000	0.000	0.000
13	A	16	GLU	-1	-0.861	-0.928	16.129	16.127	16.127	0.000	0.000	0.000	0.000
14	A	17	LYS	1	0.842	0.932	17.220	-17.435	-17.435	0.000	0.000	0.000	0.000
15	A	18	GLN	0	-0.044	-0.038	17.648	-1.610	-1.610	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.028	0.014	20.222	-0.737	-0.737	0.000	0.000	0.000	0.000
17	A	20	GLN	0	0.049	0.037	22.141	-0.321	-0.321	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.057	-0.024	23.550	-0.769	-0.769	0.000	0.000	0.000	0.000
19	A	22	ILE	0	-0.026	-0.027	23.067	-0.490	-0.490	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.918	-0.954	26.325	10.773	10.773	0.000	0.000	0.000	0.000
21	A	24	HIS	0	0.043	0.022	28.153	-0.405	-0.405	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.915	0.947	27.201	-11.527	-11.527	0.000	0.000	0.000	0.000
23	A	26	LEU	0	0.006	-0.005	30.067	-0.323	-0.323	0.000	0.000	0.000	0.000
24	A	27	ASP	-1	-0.857	-0.909	32.480	9.373	9.373	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.077	-0.046	33.760	-0.340	-0.340	0.000	0.000	0.000	0.000
26	A	29	LEU	0	-0.072	-0.036	34.102	-0.250	-0.250	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.044	-0.008	35.388	-0.250	-0.250	0.000	0.000	0.000	0.000
28	A	31	GLY	0	-0.040	-0.001	38.428	-0.240	-0.240	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.037	-0.011	36.034	-0.203	-0.203	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.009	-0.011	36.237	0.209	0.209	0.000	0.000	0.000	0.000

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