FMO DATABASE

FMODB ID: 17QZZ

Calculation Name: 1JQ0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JQ0

Chain ID: A

ChEMBL ID:

UniProt ID: S4WCF9

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	71
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-413164.872264
FMO2-HF: Nuclear repulsion	383899.263742
FMO2-HF: Total energy	-29265.608522
FMO2-MP2: Total energy	-29352.420801

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:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
-8.631	-4.163	1.743	-1.812	-4.398	0.002

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.011

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	6	GLY	0	0.014	0.007	3.811	-2.858	-1.093	0.000	-0.780	-0.984	0.003
4	A	7	ILE	0	-0.007	-0.006	2.476	-2.272	-0.984	1.408	-0.562	-2.134	0.001
5	A	8	VAL	0	0.063	0.025	3.207	-0.635	0.115	0.025	-0.269	-0.506	0.000
6	A	9	GLN	0	-0.003	0.000	5.724	0.117	0.117	0.000	0.000	0.000	0.000
7	A	10	GLN	0	0.010	0.002	7.429	-0.040	-0.040	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.014	-0.014	7.339	-0.214	-0.214	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.002	0.003	10.188	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	13	GLN	0	0.001	0.002	11.898	0.054	0.054	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.032	-0.017	11.743	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.026	0.023	14.244	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.830	-0.900	15.996	0.014	0.014	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.073	-0.037	16.709	0.005	0.005	0.000	0.000	0.000	0.000
15	A	18	VAL	0	0.014	0.002	18.486	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	19	THR	0	0.011	0.003	19.517	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.916	0.968	21.996	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.029	-0.031	22.168	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.078	0.049	24.606	0.001	0.001	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.937	-0.976	25.547	0.007	0.007	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.045	-0.027	27.979	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.025	0.008	27.311	0.000	0.000	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.956	0.987	26.829	0.041	0.041	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.022	-0.003	32.231	0.000	0.000	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.069	-0.032	33.308	0.001	0.001	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.005	0.001	34.150	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	TRP	0	-0.005	-0.003	36.512	0.000	0.000	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.024	0.007	38.270	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	ILE	0	-0.022	-0.014	37.610	0.000	0.000	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.824	0.906	37.375	0.022	0.022	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.058	-0.022	42.524	0.001	0.001	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.013	0.009	42.936	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.026	0.007	44.905	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.045	-0.010	46.807	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	GLY	0	0.041	0.012	49.852	0.000	0.000	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.020	0.001	46.082	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	47	TRP	0	0.050	0.014	41.906	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	48	GLN	0	-0.009	-0.001	43.842	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.789	-0.891	42.465	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	50	TRP	0	-0.003	0.008	38.148	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.931	0.945	38.989	0.014	0.014	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.920	0.962	38.783	0.029	0.029	0.000	0.000	0.000	0.000
43	A	53	LYS	1	0.860	0.931	36.176	0.027	0.027	0.000	0.000	0.000	0.000
44	A	54	VAL	0	-0.011	-0.001	34.632	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.816	-0.912	33.888	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	56	PHE	0	-0.028	-0.002	30.874	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.003	-0.009	29.643	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.885	-0.956	29.124	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.911	-0.935	29.151	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	60	ASN	0	-0.055	-0.034	26.298	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	61	ILE	0	0.009	-0.004	24.025	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.028	-0.031	24.011	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.047	0.032	24.300	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	64	LEU	0	0.010	0.004	21.141	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	65	LEU	0	-0.055	-0.023	19.788	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.906	-0.943	19.266	-0.140	-0.140	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.956	-0.982	19.094	-0.222	-0.222	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.034	-0.020	15.677	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	69	GLN	0	-0.001	-0.010	14.554	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	70	ILE	0	0.001	0.008	15.132	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	71	GLN	0	-0.033	-0.024	10.455	0.037	0.037	0.000	0.000	0.000	0.000
62	A	72	GLN	0	0.010	0.004	8.899	-0.181	-0.181	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.905	-0.953	10.384	-0.462	-0.462	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.853	0.926	11.803	0.404	0.404	0.000	0.000	0.000	0.000
65	A	75	ASN	0	0.010	0.011	6.744	-0.064	-0.064	0.000	0.000	0.000	0.000
66	A	76	MET	0	0.030	0.029	7.090	-0.320	-0.320	0.000	0.000	0.000	0.000
67	A	77	TYR	0	0.014	0.014	8.759	0.015	0.015	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.985	-0.995	6.291	-1.304	-1.304	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.062	-0.023	2.670	-0.944	-0.279	0.310	-0.201	-0.774	-0.002
70	A	80	GLN	0	-0.038	-0.032	5.986	0.178	0.178	0.000	0.000	0.000	0.000
71	A	81	LYS	1	0.826	0.920	9.095	0.564	0.564	0.000	0.000	0.000	0.000

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