FMO DATABASE

FMODB ID: YYR82

Calculation Name: 3QOQ-A-Xray372

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: 2023-03-14

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	50
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-220472.692628
FMO2-HF: Nuclear repulsion	200249.235454
FMO2-HF: Total energy	-20223.457174
FMO2-MP2: Total energy	-20281.646932

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:THR)

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

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.
1.083	3.609	-0.029	-1.264	-1.232	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.013

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	12	SER	0	0.007	0.013	3.828	-1.043	1.371	-0.028	-1.240	-1.145
4	A	13	SER	0	0.067	0.011	5.424	-0.040	-0.040	0.000	0.000	0.000
5	A	14	ARG	1	0.895	0.944	7.157	1.057	1.057	0.000	0.000	0.000
6	A	15	THR	0	-0.037	-0.022	4.646	-0.057	0.055	-0.001	-0.024	-0.087
7	A	16	ALA	0	0.003	0.015	7.517	0.129	0.129	0.000	0.000	0.000
8	A	17	ASP	-1	-0.868	-0.923	9.630	-0.055	-0.055	0.000	0.000	0.000
9	A	18	LYS	1	0.895	0.947	12.533	0.444	0.444	0.000	0.000	0.000
10	A	19	PHE	0	0.050	0.017	15.666	-0.007	-0.007	0.000	0.000	0.000
11	A	20	VAL	0	-0.061	-0.021	19.132	0.011	0.011	0.000	0.000	0.000
12	A	21	VAL	0	0.049	0.026	22.498	0.005	0.005	0.000	0.000	0.000
13	A	22	ARG	1	0.926	0.948	24.924	0.030	0.030	0.000	0.000	0.000
14	A	23	LEU	0	-0.010	-0.004	26.847	0.005	0.005	0.000	0.000	0.000
15	A	24	PRO	0	0.042	0.022	30.218	-0.007	-0.007	0.000	0.000	0.000
16	A	25	GLU	-1	-0.889	-0.950	33.705	0.012	0.012	0.000	0.000	0.000
17	A	26	GLY	0	-0.012	-0.004	35.384	0.004	0.004	0.000	0.000	0.000
18	A	27	MET	0	0.046	0.031	30.390	0.002	0.002	0.000	0.000	0.000
19	A	28	ARG	1	0.955	0.965	25.976	0.000	0.000	0.000	0.000	0.000
20	A	29	GLU	-1	-0.868	-0.944	30.214	0.037	0.037	0.000	0.000	0.000
21	A	30	GLN	0	0.078	0.053	32.758	0.004	0.004	0.000	0.000	0.000
22	A	31	ILE	0	-0.014	-0.011	26.143	0.008	0.008	0.000	0.000	0.000
23	A	32	ALA	0	-0.044	-0.024	28.297	0.008	0.008	0.000	0.000	0.000
24	A	33	GLU	-1	-0.927	-0.961	29.346	0.053	0.053	0.000	0.000	0.000
25	A	34	VAL	0	0.000	0.008	29.012	0.005	0.005	0.000	0.000	0.000
26	A	35	ALA	0	0.004	0.004	25.420	0.008	0.008	0.000	0.000	0.000
27	A	36	ARG	1	0.846	0.918	26.992	-0.038	-0.038	0.000	0.000	0.000
28	A	37	SER	0	-0.053	-0.021	29.013	0.005	0.005	0.000	0.000	0.000
29	A	38	HIS	0	-0.044	-0.025	26.945	0.011	0.011	0.000	0.000	0.000
30	A	39	HIS	0	-0.030	-0.003	26.165	0.015	0.015	0.000	0.000	0.000
31	A	40	ARG	1	0.911	0.972	21.773	-0.186	-0.186	0.000	0.000	0.000
32	A	41	SER	0	0.016	0.005	18.809	-0.021	-0.021	0.000	0.000	0.000
33	A	42	MET	0	0.051	0.012	21.627	0.007	0.007	0.000	0.000	0.000
34	A	43	ASN	0	-0.038	-0.020	16.345	0.054	0.054	0.000	0.000	0.000
35	A	44	SER	0	0.082	0.025	17.451	0.009	0.009	0.000	0.000	0.000
36	A	45	GLU	-1	-0.821	-0.885	19.435	0.176	0.176	0.000	0.000	0.000
37	A	46	ILE	0	0.004	-0.004	21.249	0.006	0.006	0.000	0.000	0.000
38	A	47	ILE	0	-0.002	-0.003	16.475	0.004	0.004	0.000	0.000	0.000
39	A	48	ALA	0	0.019	0.012	19.635	0.016	0.016	0.000	0.000	0.000
40	A	49	ARG	1	0.880	0.922	21.579	-0.147	-0.147	0.000	0.000	0.000
41	A	50	LEU	0	-0.018	-0.004	20.586	-0.007	-0.007	0.000	0.000	0.000
42	A	51	GLU	-1	-0.943	-0.969	18.083	0.456	0.456	0.000	0.000	0.000
43	A	52	GLN	0	-0.014	-0.006	20.886	-0.004	-0.004	0.000	0.000	0.000
44	A	53	SER	0	0.007	-0.005	24.283	-0.014	-0.014	0.000	0.000	0.000
45	A	54	LEU	0	-0.038	-0.028	20.908	-0.009	-0.009	0.000	0.000	0.000
46	A	55	LEU	0	-0.003	-0.007	20.940	-0.006	-0.006	0.000	0.000	0.000
47	A	56	GLN	0	-0.069	-0.030	24.356	-0.002	-0.002	0.000	0.000	0.000
48	A	57	GLU	-1	-0.964	-0.975	27.098	0.151	0.151	0.000	0.000	0.000
49	A	58	GLY	0	-0.041	-0.004	25.371	-0.006	-0.006	0.000	0.000	0.000
50	A	59	ALA	0	-0.063	-0.020	26.444	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:THR)