FMO DATABASE

FMODB ID: G6M91

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	OptAll
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	-414909.311878
FMO2-HF: Nuclear repulsion	385643.578475
FMO2-HF: Total energy	-29265.733403
FMO2-MP2: Total energy	-29352.493954

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.
-6.589	-2.658	1.16	-1.373	-3.718	0

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 : 0.062 / q_NPA : 0.014

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	0.016	0.006	3.872	-2.323	-0.912	-0.007	-0.596	-0.808	0.001
4	A	7	ILE	0	-0.011	-0.003	2.431	-1.557	-0.199	0.922	-0.482	-1.798	0.001
5	A	8	VAL	0	0.064	0.033	3.395	-0.160	0.282	0.013	-0.098	-0.357	0.000
6	A	9	GLN	0	0.002	0.004	5.927	0.187	0.187	0.000	0.000	0.000	0.000
7	A	10	GLN	0	0.007	0.000	7.936	0.039	0.039	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.011	-0.009	7.031	-0.154	-0.154	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.008	-0.003	10.077	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	13	GLN	0	0.016	0.008	12.180	0.069	0.069	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.033	-0.019	11.936	0.015	0.015	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.029	0.028	14.201	0.009	0.009	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.842	-0.903	15.984	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.057	-0.031	17.136	0.012	0.012	0.000	0.000	0.000	0.000
15	A	18	VAL	0	0.026	0.008	18.516	0.005	0.005	0.000	0.000	0.000	0.000
16	A	19	THR	0	-0.001	-0.007	19.554	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.886	0.950	21.955	0.009	0.009	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.027	-0.021	22.026	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.086	0.042	24.402	0.005	0.005	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.939	-0.979	25.772	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.020	-0.005	28.017	0.004	0.004	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.008	0.017	27.038	0.003	0.003	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.940	0.968	26.427	0.071	0.071	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.021	-0.005	31.860	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.045	-0.039	32.812	0.001	0.001	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.001	0.005	33.751	0.002	0.002	0.000	0.000	0.000	0.000
27	A	30	TRP	0	0.002	0.002	36.171	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.021	0.008	37.996	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	ILE	0	-0.030	-0.017	37.383	0.001	0.001	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.788	0.873	36.580	0.041	0.041	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.043	-0.001	42.013	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.025	0.018	42.771	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.014	0.009	44.583	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.091	-0.051	46.494	0.000	0.000	0.000	0.000	0.000	0.000
35	A	45	GLY	0	0.049	0.017	50.078	0.000	0.000	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.028	-0.001	46.005	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	47	TRP	0	0.056	0.021	41.788	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	48	GLN	0	0.013	0.015	43.983	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.815	-0.895	42.356	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	50	TRP	0	-0.018	-0.006	38.066	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.865	0.927	38.837	0.027	0.027	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.943	0.966	38.438	0.040	0.040	0.000	0.000	0.000	0.000
43	A	53	LYS	1	0.877	0.936	36.213	0.043	0.043	0.000	0.000	0.000	0.000
44	A	54	VAL	0	0.024	0.017	34.437	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.847	-0.922	33.724	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	56	PHE	0	-0.022	-0.007	30.934	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	57	LEU	0	0.002	0.001	29.374	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.844	-0.936	29.086	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.910	-0.928	29.244	-0.089	-0.089	0.000	0.000	0.000	0.000
50	A	60	ASN	0	-0.054	-0.030	26.105	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	61	ILE	0	0.005	-0.011	23.841	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.026	-0.024	24.075	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.046	0.032	24.307	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	64	LEU	0	0.012	0.002	21.302	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	65	LEU	0	-0.043	-0.016	19.806	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.903	-0.938	19.343	-0.159	-0.159	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.962	-0.988	19.296	-0.239	-0.239	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.023	-0.010	15.807	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	69	GLN	0	-0.002	-0.011	14.722	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	70	ILE	0	0.007	0.006	15.284	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	71	GLN	0	-0.061	-0.030	10.221	0.047	0.047	0.000	0.000	0.000	0.000
62	A	72	GLN	0	0.018	0.002	9.247	-0.200	-0.200	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.905	-0.954	10.600	-0.471	-0.471	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.850	0.921	11.539	0.430	0.430	0.000	0.000	0.000	0.000
65	A	75	ASN	0	0.001	0.002	6.830	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	76	MET	0	0.019	0.022	6.969	-0.302	-0.302	0.000	0.000	0.000	0.000
67	A	77	TYR	0	0.031	0.011	8.661	0.012	0.012	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.991	-0.999	5.781	-1.368	-1.368	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.057	-0.021	2.661	-0.971	-0.251	0.232	-0.197	-0.755	-0.002
70	A	80	GLN	0	-0.022	-0.012	5.639	0.260	0.260	0.000	0.000	0.000	0.000
71	A	81	LYS	1	0.823	0.921	8.959	0.600	0.600	0.000	0.000	0.000	0.000

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