FMO DATABASE

FMODB ID: V5471

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

Total energy (hartree)

FMO2-HF: Electronic energy	-413055.508891
FMO2-HF: Nuclear repulsion	383790.242553
FMO2-HF: Total energy	-29265.266338
FMO2-MP2: Total energy	-29352.11559

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.
-6.199	-1.69	1.562	-1.788	-4.283	0.003

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 : 0.065 / q_NPA : 0.016

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	0.006	0.003	3.621	-3.053	-1.407	0.000	-0.713	-0.934	0.003
4	A	7	ILE	0	-0.003	-0.002	2.589	-1.671	-0.255	1.276	-0.632	-2.060	0.001
5	A	8	VAL	0	0.065	0.024	3.144	-0.344	0.427	0.030	-0.259	-0.542	0.000
6	A	9	GLN	0	0.021	0.019	5.633	0.279	0.279	0.000	0.000	0.000	0.000
7	A	10	GLN	0	0.007	-0.004	7.439	0.071	0.071	0.000	0.000	0.000	0.000
8	A	11	GLN	0	-0.033	-0.024	7.404	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.027	0.027	10.102	0.015	0.015	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.024	-0.018	11.897	0.100	0.100	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.036	-0.018	11.718	0.020	0.020	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.029	0.026	14.188	0.017	0.017	0.000	0.000	0.000	0.000
13	A	16	ASP	-1	-0.837	-0.914	15.941	-0.038	-0.038	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.080	-0.041	16.557	0.017	0.017	0.000	0.000	0.000	0.000
15	A	18	VAL	0	0.015	0.002	18.527	0.011	0.011	0.000	0.000	0.000	0.000
16	A	19	THR	0	0.019	0.008	19.437	0.005	0.005	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.939	0.977	21.938	0.031	0.031	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.029	-0.035	22.507	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.078	0.053	24.554	0.002	0.002	0.000	0.000	0.000	0.000
20	A	23	GLU	-1	-0.967	-0.991	25.580	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	24	LEU	0	-0.047	-0.026	27.970	0.006	0.006	0.000	0.000	0.000	0.000
22	A	25	LEU	0	0.037	0.011	27.367	0.004	0.004	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.975	1.002	26.619	0.074	0.074	0.000	0.000	0.000	0.000
24	A	27	LEU	0	-0.013	0.002	32.257	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.077	-0.039	33.301	0.002	0.002	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.022	0.011	34.053	0.002	0.002	0.000	0.000	0.000	0.000
27	A	30	TRP	0	-0.015	-0.005	36.465	0.002	0.002	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.018	0.000	38.243	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	ILE	0	-0.015	-0.010	37.764	0.002	0.002	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.896	0.944	38.189	0.046	0.046	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.055	-0.016	42.481	0.002	0.002	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.011	0.004	42.994	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	GLN	0	-0.035	-0.006	44.939	0.000	0.000	0.000	0.000	0.000	0.000
34	A	37	THR	0	-0.074	-0.023	46.783	0.000	0.000	0.000	0.000	0.000	0.000
35	A	45	GLY	0	0.041	0.012	49.662	0.000	0.000	0.000	0.000	0.000	0.000
36	A	46	GLY	0	0.022	0.002	45.906	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	47	TRP	0	0.048	0.013	41.964	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	48	GLN	0	-0.013	-0.001	43.768	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	49	GLU	-1	-0.815	-0.922	42.248	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	50	TRP	0	-0.032	-0.001	38.112	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	51	LYS	1	0.953	0.961	38.882	0.034	0.034	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.925	0.973	38.771	0.046	0.046	0.000	0.000	0.000	0.000
43	A	53	LYS	1	0.923	0.964	35.927	0.055	0.055	0.000	0.000	0.000	0.000
44	A	54	VAL	0	0.012	0.005	34.603	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	55	ASP	-1	-0.863	-0.930	33.874	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	56	PHE	0	-0.044	-0.014	30.443	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	57	LEU	0	-0.014	-0.017	29.288	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.930	-0.968	29.112	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.913	-0.942	29.119	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	60	ASN	0	-0.053	-0.038	26.281	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	61	ILE	0	0.000	-0.005	24.089	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.029	-0.027	23.980	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.051	0.033	24.252	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	64	LEU	0	0.019	0.003	20.606	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	65	LEU	0	-0.058	-0.020	19.761	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	66	GLU	-1	-0.905	-0.944	19.208	-0.138	-0.138	0.000	0.000	0.000	0.000
57	A	67	GLU	-1	-0.969	-0.989	18.783	-0.229	-0.229	0.000	0.000	0.000	0.000
58	A	68	ALA	0	-0.021	-0.013	15.624	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	69	GLN	0	-0.012	-0.014	14.498	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	70	ILE	0	-0.008	0.005	15.043	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	71	GLN	0	-0.080	-0.045	10.038	0.068	0.068	0.000	0.000	0.000	0.000
62	A	72	GLN	0	-0.012	-0.004	8.901	-0.178	-0.178	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.915	-0.953	10.280	-0.234	-0.234	0.000	0.000	0.000	0.000
64	A	74	LYS	1	0.908	0.950	11.573	0.363	0.363	0.000	0.000	0.000	0.000
65	A	75	ASN	0	0.053	0.027	6.688	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	76	MET	0	0.016	0.019	6.983	-0.097	-0.097	0.000	0.000	0.000	0.000
67	A	77	TYR	0	0.011	0.012	8.620	0.170	0.170	0.000	0.000	0.000	0.000
68	A	78	GLU	-1	-0.981	-0.995	6.394	-0.989	-0.989	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.083	-0.032	2.782	-0.623	0.053	0.256	-0.184	-0.747	-0.001
70	A	80	GLN	0	-0.062	-0.045	5.920	0.379	0.379	0.000	0.000	0.000	0.000
71	A	81	LYS	1	0.872	0.950	9.094	0.214	0.214	0.000	0.000	0.000	0.000

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