FMO DATABASE

FMODB ID: V24G1

Calculation Name: 1WQ6-A-Xray315

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WQ6

Chain ID: A

ChEMBL ID:

UniProt ID: Q06455

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	61
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-282087.615097
FMO2-HF: Nuclear repulsion	255175.791134
FMO2-HF: Total energy	-26911.823963
FMO2-MP2: Total energy	-26988.187273

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:10:ACE )

Summations of interaction energy for fragment #1(A:10:ACE )

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.
-1.319	0.111	2.544	-2.068	-1.905	0.005

Interaction energy analysis for fragmet #1(A:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.044

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	12	HIS	0	0.030	0.024	3.815	0.702	1.990	-0.003	-0.615	-0.670	-0.003
4	A	13	ARG	1	0.857	0.952	2.219	-1.344	-1.133	2.547	-1.448	-1.309	0.008
5	A	14	LEU	0	0.072	0.026	4.989	-0.402	-0.471	0.000	-0.005	0.074	0.000
6	A	15	THR	0	-0.055	-0.022	7.979	0.112	0.112	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.868	-0.942	9.953	0.003	0.003	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.895	0.945	12.779	0.279	0.279	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.814	-0.904	10.166	-0.568	-0.568	0.000	0.000	0.000	0.000
10	A	19	TRP	0	0.011	0.014	9.003	0.038	0.038	0.000	0.000	0.000	0.000
11	A	20	ALA	0	-0.026	-0.020	13.670	0.027	0.027	0.000	0.000	0.000	0.000
12	A	21	GLU	-1	-0.938	-0.985	16.632	-0.181	-0.181	0.000	0.000	0.000	0.000
13	A	22	GLU	-1	-0.888	-0.935	14.257	-0.072	-0.072	0.000	0.000	0.000	0.000
14	A	23	TRP	0	-0.045	-0.024	15.519	0.018	0.018	0.000	0.000	0.000	0.000
15	A	24	LYS	1	0.947	0.987	19.423	0.049	0.049	0.000	0.000	0.000	0.000
16	A	25	HIS	0	-0.037	-0.019	20.070	0.004	0.004	0.000	0.000	0.000	0.000
17	A	26	LEU	0	0.013	-0.002	19.503	0.006	0.006	0.000	0.000	0.000	0.000
18	A	27	ASP	-1	-0.896	-0.950	22.969	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	28	HIS	0	-0.017	-0.022	25.317	0.001	0.001	0.000	0.000	0.000	0.000
20	A	29	LEU	0	-0.006	0.005	24.109	0.001	0.001	0.000	0.000	0.000	0.000
21	A	30	LEU	0	-0.009	-0.007	26.466	0.003	0.003	0.000	0.000	0.000	0.000
22	A	31	ASN	0	-0.024	-0.013	29.227	0.004	0.004	0.000	0.000	0.000	0.000
23	A	32	CYS	0	0.008	0.003	30.700	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.011	0.003	30.012	0.001	0.001	0.000	0.000	0.000	0.000
25	A	34	MET	0	0.009	0.005	33.330	0.002	0.002	0.000	0.000	0.000	0.000
26	A	35	ASP	-1	-0.899	-0.933	35.338	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	36	MET	0	-0.044	-0.033	36.084	0.000	0.000	0.000	0.000	0.000	0.000
28	A	37	VAL	0	0.034	0.034	37.324	0.001	0.001	0.000	0.000	0.000	0.000
29	A	38	GLU	-1	-0.886	-0.931	39.531	0.001	0.001	0.000	0.000	0.000	0.000
30	A	39	LYS	1	0.942	0.951	40.629	0.013	0.013	0.000	0.000	0.000	0.000
31	A	40	THR	0	-0.017	-0.016	41.380	0.000	0.000	0.000	0.000	0.000	0.000
32	A	41	ARG	1	0.886	0.926	43.172	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.919	0.956	43.702	0.006	0.006	0.000	0.000	0.000	0.000
34	A	43	SER	0	-0.006	0.000	46.362	0.000	0.000	0.000	0.000	0.000	0.000
35	A	44	LEU	0	0.018	-0.001	46.810	0.000	0.000	0.000	0.000	0.000	0.000
36	A	45	THR	0	-0.043	0.002	49.970	0.001	0.001	0.000	0.000	0.000	0.000
37	A	46	VAL	0	0.001	-0.008	51.994	0.000	0.000	0.000	0.000	0.000	0.000
38	A	47	LEU	0	0.046	0.030	51.441	0.000	0.000	0.000	0.000	0.000	0.000
39	A	48	ARG	1	0.972	0.985	53.944	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	49	ARG	1	0.953	0.979	55.799	0.005	0.005	0.000	0.000	0.000	0.000
41	A	50	CYS	0	-0.029	-0.014	57.047	0.000	0.000	0.000	0.000	0.000	0.000
42	A	51	GLN	0	0.006	0.002	56.351	0.000	0.000	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.897	-0.978	59.471	0.001	0.001	0.000	0.000	0.000	0.000
44	A	53	ALA	0	-0.046	0.004	61.736	0.000	0.000	0.000	0.000	0.000	0.000
45	A	54	ASP	-1	-0.860	-0.932	62.560	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	55	ARG	1	0.827	0.910	61.307	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	56	GLU	-1	-0.841	-0.914	65.226	0.001	0.001	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.895	-0.931	67.340	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.010	-0.014	67.489	0.000	0.000	0.000	0.000	0.000	0.000
50	A	59	ASN	0	-0.042	-0.034	68.303	0.000	0.000	0.000	0.000	0.000	0.000
51	A	60	TYR	0	-0.016	-0.006	71.689	0.000	0.000	0.000	0.000	0.000	0.000
52	A	61	TRP	0	-0.055	-0.036	71.897	0.000	0.000	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.033	0.021	72.394	0.000	0.000	0.000	0.000	0.000	0.000
54	A	63	ARG	1	0.931	0.982	75.464	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	64	ARG	1	0.900	0.957	77.654	0.001	0.001	0.000	0.000	0.000	0.000
56	A	65	TYR	0	-0.033	-0.006	78.898	0.000	0.000	0.000	0.000	0.000	0.000
57	A	66	SER	0	-0.029	-0.053	79.535	0.000	0.000	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-1.013	-1.010	82.021	0.000	0.000	0.000	0.000	0.000	0.000
59	A	68	ALA	0	-0.030	0.000	83.710	0.000	0.000	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.974	-0.974	85.084	0.000	0.000	0.000	0.000	0.000	0.000
61	A	70	NME	0	-0.061	-0.021	84.049	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:10:ACE )