FMO DATABASE

FMODB ID: JLKQ9

Calculation Name: 1SJV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SJV

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-717784.859859
FMO2-HF: Nuclear repulsion	675995.064715
FMO2-HF: Total energy	-41789.795144
FMO2-MP2: Total energy	-41910.501143

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:8:GLY)

Summations of interaction energy for fragment #1(A:8:GLY)

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.
-1.015	1.695	-0.027	-1.59	-1.093	0.005

Interaction energy analysis for fragmet #1(A:8:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / 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

Sort

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	10	GLY	0	-0.003	0.005	3.768	-0.759	1.951	-0.027	-1.590	-1.093	0.005
4	A	11	LEU	0	-0.030	-0.004	7.035	-0.090	-0.090	0.000	0.000	0.000	0.000
5	A	12	VAL	0	0.003	0.002	10.665	0.102	0.102	0.000	0.000	0.000	0.000
6	A	13	GLN	0	-0.057	-0.028	13.380	0.011	0.011	0.000	0.000	0.000	0.000
7	A	14	ALA	0	-0.013	-0.014	17.092	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	15	GLY	0	-0.001	-0.009	19.008	0.046	0.046	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.872	-0.922	16.245	-0.394	-0.394	0.000	0.000	0.000	0.000
10	A	17	SER	0	-0.026	-0.043	16.177	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	18	LEU	0	-0.017	0.001	8.569	-0.039	-0.039	0.000	0.000	0.000	0.000
12	A	19	LYS	1	0.862	0.928	11.985	0.279	0.279	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.017	0.010	6.851	-0.061	-0.061	0.000	0.000	0.000	0.000
14	A	21	SER	0	0.003	-0.019	8.475	0.173	0.173	0.000	0.000	0.000	0.000
15	A	22	CYS	0	-0.027	0.000	8.397	0.119	0.119	0.000	0.000	0.000	0.000
16	A	23	ALA	0	0.054	0.027	10.485	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	24	ALA	0	0.013	0.005	12.664	0.047	0.047	0.000	0.000	0.000	0.000
18	A	24	SER	0	0.060	0.033	13.876	-0.053	-0.053	0.000	0.000	0.000	0.000
19	A	24	GLY	0	0.019	0.007	15.742	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.017	0.008	19.415	0.027	0.027	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.011	-0.015	21.432	0.012	0.012	0.000	0.000	0.000	0.000
22	A	25	PHE	0	-0.024	0.002	20.515	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	26	SER	0	0.003	0.000	23.523	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.023	0.009	22.350	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	28	GLY	0	0.022	0.008	23.018	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	29	PHE	0	-0.031	-0.016	19.504	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	30	MET	0	0.037	0.021	15.742	0.012	0.012	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.017	0.000	16.533	0.002	0.002	0.000	0.000	0.000	0.000
29	A	32	TRP	0	0.000	0.023	8.241	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.001	0.001	12.964	0.077	0.077	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.843	0.912	12.017	0.489	0.489	0.000	0.000	0.000	0.000
32	A	35	GLN	0	-0.007	-0.022	11.875	0.164	0.164	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.062	0.050	11.971	-0.184	-0.184	0.000	0.000	0.000	0.000
34	A	37	PRO	0	0.024	-0.012	12.933	0.087	0.087	0.000	0.000	0.000	0.000
35	A	38	GLY	0	0.005	0.007	15.320	0.035	0.035	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.967	1.004	17.536	0.550	0.550	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.036	0.014	17.710	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.886	0.955	15.797	0.313	0.313	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.835	-0.905	16.458	-0.450	-0.450	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.038	-0.022	16.628	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	44	VAL	0	-0.014	0.001	14.412	0.007	0.007	0.000	0.000	0.000	0.000
42	A	45	ALA	0	0.034	0.008	16.983	0.039	0.039	0.000	0.000	0.000	0.000
43	A	46	THR	0	-0.016	-0.006	17.775	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	47	ILE	0	-0.034	-0.007	19.218	0.012	0.012	0.000	0.000	0.000	0.000
45	A	48	ASN	0	0.013	0.001	21.655	0.017	0.017	0.000	0.000	0.000	0.000
46	A	49	SER	0	0.027	0.003	24.314	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	50	ARG	1	0.915	0.955	25.858	0.072	0.072	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.026	0.023	24.849	0.002	0.002	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.042	-0.013	25.720	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.018	0.007	22.557	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	54	ASN	0	-0.030	-0.024	22.705	0.013	0.013	0.000	0.000	0.000	0.000
52	A	55	TYR	0	0.053	0.017	19.661	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	56	ALA	0	0.021	0.029	20.629	0.025	0.025	0.000	0.000	0.000	0.000
54	A	57	ASP	-1	-0.840	-0.938	22.418	-0.228	-0.228	0.000	0.000	0.000	0.000
55	A	58	PHE	0	0.027	0.004	17.821	0.010	0.010	0.000	0.000	0.000	0.000
56	A	59	VAL	0	-0.040	-0.001	19.224	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.896	0.942	21.557	0.248	0.248	0.000	0.000	0.000	0.000
58	A	61	GLY	0	0.005	0.008	24.179	0.009	0.009	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.800	0.894	19.208	0.456	0.456	0.000	0.000	0.000	0.000
60	A	63	PHE	0	-0.008	-0.011	16.772	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	64	THR	0	-0.032	-0.013	18.092	0.047	0.047	0.000	0.000	0.000	0.000
62	A	65	ILE	0	-0.034	0.002	16.462	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	66	SER	0	-0.004	-0.006	17.487	0.042	0.042	0.000	0.000	0.000	0.000
64	A	67	ARG	1	0.873	0.948	17.656	0.054	0.054	0.000	0.000	0.000	0.000
65	A	68	ASP	-1	-0.745	-0.870	18.589	0.048	0.048	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.051	-0.058	20.101	0.016	0.016	0.000	0.000	0.000	0.000
67	A	70	ALA	0	0.010	0.019	22.308	0.010	0.010	0.000	0.000	0.000	0.000
68	A	71	LYS	1	0.913	0.940	17.408	-0.085	-0.085	0.000	0.000	0.000	0.000
69	A	72	LYN	0	-0.107	-0.034	17.459	0.027	0.027	0.000	0.000	0.000	0.000
70	A	73	THR	0	0.000	0.002	13.262	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	74	VAL	0	-0.048	0.021	13.193	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	75	TYR	0	0.045	-0.036	13.072	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	LEU	0	-0.011	-0.007	12.321	0.036	0.036	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.838	-0.907	13.046	-0.452	-0.452	0.000	0.000	0.000	0.000
75	A	78	MET	0	-0.015	-0.006	11.085	0.043	0.043	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.074	0.037	15.681	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.003	-0.003	18.640	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	LEU	0	0.003	0.020	13.624	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.870	-0.935	17.743	-0.326	-0.326	0.000	0.000	0.000	0.000
80	A	83	PRO	0	0.025	0.000	17.401	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	84	GLU	-1	-0.954	-0.962	17.265	-0.492	-0.492	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.778	-0.856	15.206	-0.592	-0.592	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.030	-0.015	12.416	-0.185	-0.185	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.046	-0.032	11.490	0.144	0.144	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.005	0.007	6.192	-0.356	-0.356	0.000	0.000	0.000	0.000
86	A	89	TYR	0	-0.007	-0.029	7.690	0.534	0.534	0.000	0.000	0.000	0.000
87	A	90	TYR	0	-0.019	-0.017	7.272	-0.253	-0.253	0.000	0.000	0.000	0.000
88	A	92	TYR	0	-0.007	-0.025	11.523	0.049	0.049	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.041	-0.037	14.720	0.011	0.011	0.000	0.000	0.000	0.000
90	A	94	HIS	0	0.022	0.029	17.915	0.000	0.000	0.000	0.000	0.000	0.000
91	A	95	TYR	0	-0.044	-0.048	19.231	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	96	PHE	0	0.013	0.001	24.277	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	97	ARG	1	0.896	0.945	27.818	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	98	SER	0	0.020	0.016	31.217	0.001	0.001	0.000	0.000	0.000	0.000
95	A	99	TYR	0	0.031	0.012	33.613	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	TRP	0	-0.004	0.003	37.666	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.024	0.024	41.291	0.002	0.002	0.000	0.000	0.000	0.000
98	A	102	GLN	0	0.019	0.003	44.453	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.009	0.009	47.663	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	THR	0	-0.006	-0.011	49.588	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.012	-0.005	52.821	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.004	0.000	54.549	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	THR	0	-0.004	-0.005	57.115	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	108	VAL	0	0.013	0.013	59.491	0.001	0.001	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.015	0.001	62.266	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	110	SER	0	0.012	0.007	65.982	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:GLY)