FMO DATABASE

FMODB ID: Z2QVN

Calculation Name: 3QOQ-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QOQ

Chain ID: A

ChEMBL ID:

UniProt ID: G3XCY4

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	52
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-223130.011219
FMO2-HF: Nuclear repulsion	202735.605832
FMO2-HF: Total energy	-20394.405387
FMO2-MP2: Total energy	-20453.134564

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:9:ACE )

Summations of interaction energy for fragment #1(A:9: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.
0.628	1.643	-0.005	-0.454	-0.556	0

Interaction energy analysis for fragmet #1(A:9:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.007

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].
3	A	11	TYR	0	0.033	0.026	3.863	0.584	1.512	-0.005	-0.448	-0.475
4	A	12	SER	0	0.005	0.012	4.789	0.456	0.543	0.000	-0.006	-0.081
5	A	13	SER	0	0.072	0.013	6.285	-0.142	-0.142	0.000	0.000	0.000
6	A	14	ARG	1	0.895	0.944	7.626	-0.170	-0.170	0.000	0.000	0.000
7	A	15	THR	0	-0.034	-0.020	6.991	0.055	0.055	0.000	0.000	0.000
8	A	16	ALA	0	0.009	0.017	9.591	-0.021	-0.021	0.000	0.000	0.000
9	A	17	ASP	-1	-0.874	-0.926	11.692	-0.213	-0.213	0.000	0.000	0.000
10	A	18	LYS	1	0.894	0.946	14.511	0.098	0.098	0.000	0.000	0.000
11	A	19	PHE	0	0.051	0.018	17.723	-0.011	-0.011	0.000	0.000	0.000
12	A	20	VAL	0	-0.062	-0.021	21.363	0.012	0.012	0.000	0.000	0.000
13	A	21	VAL	0	0.050	0.026	24.398	-0.003	-0.003	0.000	0.000	0.000
14	A	22	ARG	1	0.926	0.948	26.726	0.030	0.030	0.000	0.000	0.000
15	A	23	LEU	0	-0.011	-0.004	28.151	0.000	0.000	0.000	0.000	0.000
16	A	24	PRO	0	0.043	0.022	31.656	0.000	0.000	0.000	0.000	0.000
17	A	25	GLU	-1	-0.888	-0.949	34.883	0.007	0.007	0.000	0.000	0.000
18	A	26	GLY	0	-0.012	-0.004	36.265	0.001	0.001	0.000	0.000	0.000
19	A	27	MET	0	0.046	0.031	31.648	0.001	0.001	0.000	0.000	0.000
20	A	28	ARG	1	0.951	0.963	26.686	-0.026	-0.026	0.000	0.000	0.000
21	A	29	GLU	-1	-0.862	-0.942	30.936	0.038	0.038	0.000	0.000	0.000
22	A	30	GLN	0	0.076	0.052	33.371	0.001	0.001	0.000	0.000	0.000
23	A	31	ILE	0	-0.014	-0.011	26.899	0.003	0.003	0.000	0.000	0.000
24	A	32	ALA	0	-0.043	-0.025	28.732	0.006	0.006	0.000	0.000	0.000
25	A	33	GLU	-1	-0.925	-0.960	29.800	0.037	0.037	0.000	0.000	0.000
26	A	34	VAL	0	-0.001	0.007	29.328	0.003	0.003	0.000	0.000	0.000
27	A	35	ALA	0	0.003	0.003	25.693	0.005	0.005	0.000	0.000	0.000
28	A	36	ARG	1	0.848	0.919	27.047	-0.039	-0.039	0.000	0.000	0.000
29	A	37	SER	0	-0.055	-0.021	29.016	0.004	0.004	0.000	0.000	0.000
30	A	38	HIS	0	-0.043	-0.025	26.817	0.000	0.000	0.000	0.000	0.000
31	A	39	HIS	0	-0.031	-0.002	25.736	0.012	0.012	0.000	0.000	0.000
32	A	40	ARG	1	0.910	0.971	21.846	-0.064	-0.064	0.000	0.000	0.000
33	A	41	SER	0	0.015	0.003	18.919	-0.015	-0.015	0.000	0.000	0.000
34	A	42	MET	0	0.049	0.012	21.769	-0.007	-0.007	0.000	0.000	0.000
35	A	43	ASN	0	-0.035	-0.019	17.327	-0.006	-0.006	0.000	0.000	0.000
36	A	44	SER	0	0.081	0.025	17.713	-0.004	-0.004	0.000	0.000	0.000
37	A	45	GLU	-1	-0.821	-0.886	19.888	0.052	0.052	0.000	0.000	0.000
38	A	46	ILE	0	0.007	-0.003	22.208	-0.006	-0.006	0.000	0.000	0.000
39	A	47	ILE	0	-0.003	-0.003	17.434	-0.007	-0.007	0.000	0.000	0.000
40	A	48	ALA	0	0.023	0.013	20.705	-0.007	-0.007	0.000	0.000	0.000
41	A	49	ARG	1	0.875	0.921	22.386	-0.044	-0.044	0.000	0.000	0.000
42	A	50	LEU	0	-0.016	-0.004	22.244	-0.006	-0.006	0.000	0.000	0.000
43	A	51	GLU	-1	-0.943	-0.969	19.333	0.047	0.047	0.000	0.000	0.000
44	A	52	GLN	0	-0.013	-0.006	22.603	-0.004	-0.004	0.000	0.000	0.000
45	A	53	SER	0	0.007	-0.005	25.813	-0.003	-0.003	0.000	0.000	0.000
46	A	54	LEU	0	-0.039	-0.029	23.448	-0.004	-0.004	0.000	0.000	0.000
47	A	55	LEU	0	-0.002	-0.006	22.677	-0.004	-0.004	0.000	0.000	0.000
48	A	56	GLN	0	-0.074	-0.033	26.510	0.003	0.003	0.000	0.000	0.000
49	A	57	GLU	-1	-0.961	-0.974	29.722	-0.016	-0.016	0.000	0.000	0.000
50	A	58	GLY	0	-0.044	-0.007	28.003	-0.003	-0.003	0.000	0.000	0.000
51	A	59	ALA	0	-0.040	-0.020	29.088	0.000	0.000	0.000	0.000	0.000
52	A	60	NME	0	-0.021	0.002	31.184	-0.002	-0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )